Welcome to ACCMS-8 We are pleased to announce that the 8th Conference of Asian Consortium on Computational Materials Science (ACCMS-8) will be held at the National Taiwan University of Science and Technology (NTUST), Taipei, Taiwan on June 16-18, 2015. ACCMS was established in 2000 to nurture and promote research and development activities in computational materials in Asian countries. The first Asian Consortium on Computational Materials Science (ACCMS-1) was successfully held in Bangalore, India in 2001. Then, the meeting was held in Russia (Novosibirsk, ACCMS-2 2004), China (Beijing, ACCMS-3 2005), Korea (Seoul, ACCMS-4 2007), Vietnam (Hanoi, ACCMS-5 2009), Singapore (ACCMS-6 2011), and Thailand (Nakhon Ratchasima, ACCMS-7 2013). In the last ACCMS-7, more than 240 participants from 24 countries enjoyed academic discussions and nature circumstances in Thailand. ACCMS-8 will continue the tradition of ACCMS. In ACCMS-8, computational physicists, chemists and material scientists will gather to discuss important issues and to share essential progresses in various fields such as biotechnology, catalysis, spintronics, electron transport, thermoelectric effect, energy applications, and etc. We hope that you will take the opportunity to network with new acquaintances, and to build upon those relationships that have already been established. We look forward to welcoming our friends and colleagues from Asia, as well as other parts of the world. Sincerely yours, Professor Jyh-Chiang Jiang, NTUST Dr. Jer-Lai Kuo, IAMS, Academia Sinica 1 Organizers The main committees are from nearby institutes: National Taiwan University of Science and Technology (NTUST), National Taiwan University (NTU), National Taiwan Normal University (NTNU), and Institutes of Atomic and Molecular Sciences, Academia Sinica (IAMS, AS). Participants are also welcome to visit our campuses and also academic groups within. Local Organizing Committee Jyh-Chiang Jiang (Department of Chemical Engineering, NTUST) [Chair] Jer-Lai Kuo (IAMS, Academia Sinica, Taiwan) [Chair] Chao-Ping Hsu (Institute of Chemistry, Academia Sinica, Taiwan) Chih-Kai Yang (Graduate Institute of Applied Physics, National Chengchi University) Yu-Chang Chen (Department of Electrophysics, National Chiao Tung University) Kaito Takahashi (IAMS, Academia Sinica, Taiwan) Ming-Kang Tsai (Department of Chemistry, NTNU) Yun-Wen Chen (IAMS, Academia Sinica, Taiwan) [Secretary] International Program Committee: Vladimir Belosludov (Nicolaev Institute of Inorganic Chemistry, Russia) Khian-Hooi Chew (University of Malaya, Malaysia) Gour Prasad Das (Indian Association for the Cultivation of Science, India) Yuan Ping Feng (National University of Singapore, Singapore) Xin-Gao Gong (Fudan University, China) Jisoon Ihm (Seoul National University, Korea) 2 Puru Jena (Virginia Commonwealth University, USA) Yoshiyuki Kawazoe (Tohoku University, Japan) Vijay Kumar (VKF and Shiv Nadar University, India) Kwang-Ryeol Lee (Korea Institute of Science and Technology, Korea) Sukit Limpijumnong (Suranaree University of Technology, Thailand) Duc Nguyen (Culham Centre for Fusion Energy, UK) John S. Tse (University of Saskatchewan, Canada) Enge Wang (Peking University, China) 3 Schedule 2015 6/16 Tuesday 08:00~08:45REGISTRATION 08:45~09:00OPENING: Mei-Yin Chou, IAMS DIRECTOR 09:00~09:45PLENARY 1: John S. TseChair: Mei-Yin Chou 09:45~10:00COFFEE BREAK Section 1ASection 1BSection 1C 10:00~12:00Rauzah Hashim, Vannajan Sanghiran Lee, Ming-Hsien Lee, Lam K. Huynh Vladimir Belosludov, Toshiaki Iitaka, Chin-Lung Kuo, Ying Chen Makusu Tsutsui, Yu-Hui Tang, Chao-Cheng Kaun, Ilias Amanatidis 12:00~13:30LUNCH Section 2ASection 2BSection 2C 13:30~15:00Hui-Hsu Gavin Tsai, Jiann T'suen Lin, Yu-Tai Tao Guang-Yu Guo, Jisoon Ihm, Balazs Hetnyi Xin-Gao Gong, Yu-Chang Chen, Patrick Sit 15:00~15:30COFFEE BREAK Section 3ASection 3BSection 3C 15:30~16:30Hockseng Nguan, Yun-Wen Chen, Arkapol Saengdeejing Hirobumi Mineo, Yu-Lin Yeh, Ermias Girma Leggesse Tzu-Jen Lin, Yulia Yu. Bozhko, Santhanamoorthi Nachimuthu 16:30~17:00COFFEE BREAK Section PASection PB 17:00~18:30POSTER FLASH TALKS POSTER FLASH TALKS 18:30~19:00Dinner/Poster Prepare 19:00~20:00POSTER SESSION 4 2015 6/17 Wednesday 08:30~09:00REGISTRATION 09:00~09:45PLENARY 2: Peijun HuChair: Jyh-Chiang Jiang 09:45~10:00COFFEE BREAK Section 4ASection 4BSection 4C 10:00~12:00Shang-Bin Liu, Aloysius Soon, Shawn D. Lin, Hsin-Tsung Chen Qiang Sun, Hongming Weng, Viet Huy Nguyen, Hung-Chung Hsueh Duc Nguyen-Manhm Kwang-Ryeol Lee, Hiroshi Mizuseki, Koji Akai 12:00~13:30LUNCH Section 5ASection 5BSection 5C 13:30~15:00Satoshi Watanabe, Jian-Tao Wang, Chee Kwan Gan, Qian Wang, Su Ying Quek, Chih-Kai Yang Vijay Kumar, Gang Lu, Kahyun Hur 15:00~15:30COFFEE BREAK Section 6ASection 6BSection 6C 15:30~17:40Toyoko Imae, Gour Prasad Das, Wei-Hung Chiang, Shi-Hsin Lin, Sirichok Jungthawan Swapan K. Ghosh, Seungwu Han, Jiraroj T-Thienprasert, Katsumi Hagita, Chih-Kai Lin Manoj Harbola, Jeng-Da Chai, Ryoji Sahara, Miao Miao Wu Cheng-chau Chiu 17:40~18:30Goto Banquet BANQUET 2015 6/18 Thursday 08:30~09:00REGISTRATION 09:00~09:45PLENARY 3: Puru JenaChair: Jer-Lai Kuo 09:45~10:00COFFEE BREAK Section 7ASection 7BSection 7C 10:00~11:30Yuan Chung Cheng, Elise Yu-Tzu Li, Kaito Takahashi Khian-Hooi Chew, Zhifeng Liu, Yasuhiro Senda Hieu Chi Dam, Yansun Yao, Jyh-Shing Lin 11:40~12:30SPECIAL TALK by Yoshiyuki Kawazoe + CLOSING/AWARD LUNCH 5 Oral Presentation 2015 6/16 Tuesday PLENARY 1, IB 101 09:00~09:45 John S. TsePage20 Order out of Disorder: Pressure-induced Devitrification of Glasses Section 1A, IB 101(Chair: Khian-Hooi Chew) 10:00~10:30 Rauzah HashimPage 24 Structural and Dynamical Properties of Anhydrous Bilayers from Sugar Based Lipids: An Atomistic Simulation Study 10:30~11:00 Vannajan Sanghiran LeePage 25 Theoretical antiviral protein design targeting HIV-1 capsid through molecular dynamics simulations 11:00~11:30 Ming-Hsien LeePage26 Lone Pair Electrons and Second Harmonic Generation in Oxide Crystals: A DFT Study 11:30~12:00 Lam K. HuynhPage27 A Computational Study on the Adsorption Configurations and Reactions of SiHX(X=1-4) on Clean and H-covered Si(100) Surfaces Section 1B, IB 201(Chair: Jisoon Ihm) 10:00~10:30 Vladimir BelosludovPage28 Theoretical Study of the Boson Peak Origin in the Low Density Amorphous Ice 10:30~11:00 Toshiaki IitakaPage 29 X-ray Raman Spectroscopy Measurement for Detecting Pressure-induced Dissociation of Water Molecules in Ice VII 11:00~11:30 Chin-Lung KuoPage 30 Atomic-Scale Modeling of the Mechanical and Dielectric Properties of the Ultra-Low-k Nanoporous Silicate Glasses 11:30~12:00 Ying ChenPage31 Elastic Properties of Dilute Si in Fe-Si Alloy and Effect of Ni-Doping: An Integrated Study Based on First-Principles 6 Section 1C, IB 202(Chair:Yu-Chang Chen) 10:00~10:30 Makusu TsutsuiPage32 Single-Molecule Sequencing Using Nanopores and Nanoelectrodes 10:30~11:00 Yu-Hui TangPage33 Spin Torque Effect in Spin-Filter Based Magnetic Tunnel Junction 11:00~11:30 Chao-Cheng KaunPage34 Spin-polarized Transport through Single-molecule Magnetic Junctions 11:30~12:00 Ilias AmanatidisPage35 Local Heating and Cooling criterion in Nanoscale Systems Section 2A, IB 101(Chair: Chao-Ping Hsu) 13:30~14:00 Hui-Hsu Gavin TsaiPage36 Computational Investigation of Electron Injection of Squaraine Dye-Sensitized Solar Cells 14:00~14:30 Jiann T'suen LinPage37 Metal-Free Sensitizers for Dye-Sensitized Solar Cells: Structure/Performance Correlation 14:30~15:00 Yu-Tai TaoPage38 Polyfused Aromatics as Charge Transport Materials in Field-Effect Transistor Applications: A Structure-Property Correlation Study Section 2B, IB 201(Chair: Gour Prasad Das) 13:30~14:00 Guang-Yu GuoPage39 Ab Initio Calculation of Plasmon Excitations in Graphene and Nonlinear Optical Properties of Transition Metal Dichalcogenide Monolayers 14:00~14:30 Jisoon IhmPage40 Magnetic ordering on edges of topological insulators 14:30~15:00 Balazs HetnyiPage41 The Topology of Ideal Conduction Section 2C, IB 202(Chair:Duc Nguyen-Manhm) 13:30~14:00 Xin-Gao GongPage42 Inverse Design and Computational Studies of Novel Solar Energy Materials 14:00~14:30 Yu-Chang ChenPage43 Thermoelectric properties in atomic/molecular junctions from first principles 7 14:30~15:00 Patrick SitPage44 First Principles Study of Redox Reactions for Energy Storage and Conversion Section 3A, IB 101(Chair: Chao-Ping Hsu) 15:30~15:50 Hockseng NguanPage45 Dynamics and Anomalous diffusions in the liquid crystals inverse hexagonal phase: a molecular dynamics simulation study 15:50~16:10 Yun-Wen ChenPage46 Theoretical Investigation of Using Silsesquioxane Frameworks for Hydrogen Storage System 16:10~16:30 Arkapol SaengdeejingPage47 First-principles study of stability of Cu in the Nd-rich and Nd Oxide phases of Nd-Fe-B permanent magnet Section 3B, IB 201(Chair: Ming-Kang Tsai) 15:30~15:50 Hirobumi MineoPage48 Adiabatic treatment for vibrational predissociation of water dimers with channel interactions 15:50~16:10 Yu-Lin YehPage49 A Theoretical Investigation of Surface-enhanced Sum-Frequency Generation 16:10~16:30 Ermias Girma LeggessePage50 New Conductive Imidazole-derived Salt for Lithium-ion Battery Electrolytes: a DFT study Section 3C, IB 202(Chair: Kaito Takahashi) 15:30~15:50 Tzu-Jen LinPage51 Predicting New Phases of Solid Methanol 15:50~16:10 Yulia Yu. BozhkoPage52 Modeling of Composition and Formation Conditions of Double Hydrates of Tetrafluoromethane or Nitrous Oxide with methane 16:10~16:30 Santhanamoorthi NachimuthuPage53 Enhanced Hydrogen Storage Performance of Boron-doped Graphene decorated by Ni-Ti-Mg atoms -A DFT study Flash Talks(Chairs: Ming-Kang Tsai, Kaito Takahashi) 17:00~18:30Section PA at IB 201;Section PB at IB 202 18:30~20:00POSTER SESSION and RECEPTION12F 8 2015 6/17 Wednesday PLENARY 2, IB 101 09:00~09:45 Peijun HuPage 21 Rational Catalyst Design in Heterogeneous Catalysis: Density Functional Theory Studies Section 4A, IB 101(Chair: Jyh-Chiang Jiang) 10:00~10:30 Shang-Bin LiuPage54 A Novel Acidity Scale for Acidic Catalysts Based on 31P NMR Chemical Shifts of Phosphine Oxide Probe Molecules 10:30~11:00 Aloysius SoonPage55 Non-conventional supports for single-atom nanocatalysts for the oxygen reduction reaction 11:00~11:30 Shawn D. LinPage56 Metal-oxide interface for sustainable hydrogen production with ethanol steam reforming over Cu-NiO catalyst 11:30~12:00 Hsin-Tsung ChenPage57 CO Oxidation and C2H4 Epoxidation Catalyzed by a Gold Nanoparticle: : A Computational Study Section 4B, IB 201(Chair: Chih-Kai Yang) 10:00~10:30 Qiang SunPage58 Phase Stability of Dichalcogenide Monolayers 10:30~11:00 Hongming WengPage59 Quantum Spin Hall Effect in 2D Transition Metal Dichalcogenide Haeckelites 11:00~11:30 Viet Huy NguyenPage60 Improving Performance of Electronic and Thermoelectric Graphene Devices by Strain Engineering 11:30~12:00 Hung-Chung HsuehPage61 Dimensionality Effects on Bound Excitons in Few-layer BN Section 4C, IB 202(Chair: John S. Tse) 10:00~10:30 Duc Nguyen-ManhmPage62 Nano-defect clusters in irradiated materials: First-principles assessment and multi-scale modelling 9 10:30~11:00 Kwang-Ryeol LeePage63 Multiscale Simulation Study of Structure and Electronic Properties of Oxidized Silicon Nanowire 11:00~11:30 Hiroshi MizusekiPage64 Materials Design on Energy-related Materials by Multiscale Simulations 11:30~12:00 Koji AkaiPage65 Study of electronic structures and thermoelectric properties on conjugated ethylenetetrathiolate metal polymers Section 5B, IB 201(Chair: Puru Jena) 13:30~14:00 Qian WangPage69 A Pentagon Based Carbon Sheet 14:00~14:30 Su Ying QuekPage70 Quantum-confinement and Structural Anisotropy result in Electrically-Tunable Dirac Cone in Few-layer Black PhosphorousImportance of interlayer interactions beyond van der Waals 14:30~15:00 Chih-Kai YangPage71 Graphene, Graphane, and Their Composites Section 5C, IB 202(Chair: Kwang-Ryeol Lee) 13:30~14:00 Vijay KumarPage72 CsSn(XxY1-x)3 (X and Y = Cl, Br, and I) mixed perovskites for photovoltaics 14:00~14:30 Gang LuPage73 Exciton Diffusion and Charge Separation in Organic Photovoltaics 14:30~15:00 Kahyun HurPage74 Linking Experiment and Theory for 3D Networked Binary Metal Nanoparticle -Triblock Terpolymer Superstructures Section 5A, IB 101(Chair: Xin-Gao Gong) 13:30~14:00 Satoshi WatanabePage66 First-Principles Study on Electric and Dielectric Properties of Metal-Oxide Heterostructures in Nanoscale Devices 14:00~14:30 Jian-Tao WangPage67 Three-connected Networks of Si in Disilicides 14:30~15:00 Chee Kwan GanPage68 Phononic Properties of Metal Chalcogenides Bi2S3 and Sb2S3: A First-Principles Study 10 Section 6A, IB 101(Chair: Jyh-Chiang Jiang) 15:30~16:00 Toyoko ImaePage75 Roles of Amine and Iron Oxide on Exfoliation of Graphite 16:00~16:30 Gour Prasad DasPage76 Electronic structure and Transport properties of Graphene Nanoribbons 16:30~17:00 Wei-Hung ChiangPage77 Atmospheric-pressure controllable synthesis of heteroatom-doped carbon nanomaterials and its applications for electrochemical energy storage and conversion 17:00~17:20 Shi-Hsin LinPage78 Activation and Tuning of Two-dimensional Materials for Hydrogen Evolution Reaction 17:20~17:40 Sirichok JungthawanPage79 Deformation behavior of strained single-layer BN, graphene, and silicene under pressurized blister test Section 6B, IB 201(Chair: Vijay Kumar) 15:30~16:00 Swapan K. GhoshPage80 Energy Density Functional Approach to Designing Functional Materials for Energy Applications 16:00~16:30 Seungwu HanPage81 AutomatizingAb initio Calculations for High-throughput Screening 16:30~17:00 Jiraroj T-ThienprasertPage82 First-principles study of M defects (M = Bi and Al) in orthorhombic PbZrO3 17:00~17:20 Katsumi HagitaPage83 Study of phonon DOS of Carbon crystals from nested K4 lattice to BC-8 structure 17:20~17:40 Chih-Kai LinPage84 Nitrogen Dopants and Vacancy Defects in Graphene Nanoflakes: Theoretical Study of Size-Dependent Electronic Excitation Properties Section 6C, IB 202(Vladimir Belosludov) 15:30~16:00 Manoj HarbolaPage85 Excited-state energy functionals and ionization potential theorem 16:00~16:30 Jeng-Da ChaiPage86 TAO-DFT and Its Applications to Zigzag Graphene Nanoribbons 11 2015 6/18 Thursday PLENARY 3, IB 101 09:00~09:45 Puru JenaPage22 Superhalogens A Bridge between Complex Metal Hydrides and Li-ion Batteries Section 7A, IB 101(Chair: Yoshiyuki Kawazoe) 10:00~10:30 Yuan Chung ChengPage90 Theory for Electronic Couplings and Dynamics of Singlet Fission in Oligoacene Dimers 10:30~11:00 Elise Yu-Tzu LiPage91 Factors Governing Strong Spin-Orbit Coupling and Fast Intersystem Crossing in Luminescent Materials: A Theoretical Perspective 11:00~11:30 Kaito TakahashiPage92 Tug of war between H3O+ versus Ar/OH Section 7B, IB 201(Chair: Qian Wang) 10:00~10:30 Khian-Hooi ChewPage93 Charge Compensation Phenomena at Ferroelectric Interface 10:30~11:00 Zhifeng LiuPage94 Designing Nano-Valves for the Storage of Hydrogen under High Pressure 11:00~11:30 Yasuhiro SendaPage95 Atomic force microscopy simulation covering wide range time-scale 16:30~17:00 Ryoji SaharaPage87 First principles study of electronic structures and stability in structural materials 17:00~17:20 Miao Miao WuPage88 Photoelectron Spectroscopy and Theoretical Study of Platinum Halides PtXn (X = F, Cl, Br, I; n = 2-4) 17:20~17:40 Cheng-chau ChiuPage89 Ru Catalyzed Hydrodeoxygenation of Aromatic Oxygenates Derived from Biomass 12 Section 7C, IB 202(Chair: Qiang Sun) 10:00~10:30 Hieu Chi DamPage96 Sparse Modeling for Materials Design 10:30~11:00 Yansun YaoPage97 Computational Material Discovery using the HPC-Based ab initio Methods 11:00~11:30 Jyh-Shing LinPage98 Theoretical study of reaction dynamics for C-X dissociation of XH2C-CCH(ads)/X-CCCH3(ads) (X= I and Br) adsorbed on Ag(111) surface Special Session, IB 101 11:40~12:10 Yoshiyuki KawazoePage99 Theoretical Study on Task Specific Ionic Liquid for Metal Extraction from Garbage Caused by Tsunami 13 Poster Presentation 01 Rujun SongPage101 Numerically Study of the Aerodynamic Responseand Energy Harvesting of Polyvinylidene Fluoride Piezoelectric Harvester in a Uniform Flow 02 Surya Velappa JayaramanPage102 A DFT Study on Properites of [BMIM][NTF2] IL Functionalized with Alkyl Amine Chains 03 Surya Velappa JayaramanPage103 Investigation on Pair Stability of Imidazolium Cations with PGM Chloroanions 04 Syafie MahmoodPage104 The thermoelectrochemical effect in Protic Ionic Liquids: A Molecular Thermodynamic Approach 05 Darwin Barayang PutunganPage105 Ab initio random structure searching: Applications to Li adsorption, hydrogen storage, and dissociation on monolayer MoS2 06 Meng-Han LiPage106 Insights into Li-ion Diffusion Mechanisms in Novel Fluorophosphates Li9Mg3[PO4]4F3 Cathode Material for Lithium-ion Batteries: A First Principles Study 07 Kun Han LinPage107 Lithiation Mechanism and Origin of Enhanced Lithium Storage Capacity for Functionalized Graphene Nanoribbons : A First-Principles Study 08 Jeongwoon HwangPage108 Sp2-dominant amorphous carbon film for durable silicon anodes for lithium-ion batteries 09 Tun SrianaPage109 The Effect of Different Substitution on Bis(trifluoroborane)-benzimidazole Lithium Salts for Battery Electrolytes 10 Chuan-Hui ZhangPage110 The Influence of Chloride Ions Preference Adsorption on -Al2O3 (0001) Surface 11 Ting Yin ChenPage111 Theoretical Insights into the Effect of Water on the Oxidative Decomposition of Propylene Carbonate in Lithium Ion Batteries 12 Ting Yi WeiPage112 High-Throughput Virtual Screening of Sulfone-Based Electrolytes for High-Voltage Li-Ion Batteries 13 Han-Hsin ChiangPage113 Ab-initio Study for Dopant Effects on the Lithiation Processes of c- Si 14 Fa-Chieh ChuPage114 Spin Torque Effect in BeO-based Magnetic Tunnel Junction 14 15 Cheng Wei David GuPage115 Quantum transport properties of Au/oligothiophene/Au single molecular junctions: A first-principles study 16 Kan Yeep ChooPage116 Dispersive Charge Trasport Study in Periodic Structures of Crytalline- Amorphous Hybrid Organic Materials 17 Jia Cheng HuPage117 Effects of different adsorption modes of sensitizers on TiO2 on the dye loading, absorption spectra and electron injection properties in dye-sensitized solar cells: A DFT/TD-DFT study 18 Wan-Rou TongPage118 Theoretical Calculations on Photochemistry of Irgacure 907 (2-Methyl-4-(methylthio)-2-morpholinopropiophenone) and Newly Designed Photoinitiator 19 Woosun JangPage119 A density-functional theory study of the opto-electronic properties of polymorphic WO3 20 Hong-Guang XuPage120 Structural and Bonding Properties of AuSin- (n=4-12) and AuGen- (n=2-12) Clusters: Photoelectron Spectroscopy and Density-Functional Calculations 21 Hsiao-Han ChuangPage121 Anharmonicity Calculation of O-H Stretching Motion in Small Methanol Clusters along Normal Coordinates 22 Jake Acedera TanPage122 An Ontological Account on the Spectral Signatures of an Ionic Hydrogen Bond in Some Zundel Type Structures 23 Liang-Chun LinPage123 Negative temperature dependance of atmospherically significant R1R2COO+ Water reaction 24 Kirill V. GetsPage124 Theoretical Study of the Acousto-Optic Low Frequency Resonance-like Vibration Behaviour in the High Density Amorphous Ice 25 Taku MizukamiPage125 Hydration Water Behavior Characterization by Simulation-Based Data-Mining Approach 26 Ianatul KhoirohPage126 Molecular Dynamics Simulations of Polyethylene Glycol Monolaurate in Water and in Aliphatic Alcohols 27 Vijayan Manickam AchariPage127 Hydration and Thermal effects on Structure and Dynamic Properties of Mono- and Guerbet Branched-chain -D-Maltosides: An Atomistic Simulation Study 28 I-Shou HuangPage128 Laying the Foundations of a Non-Linear Adaptive Force Matching Algorithm: An Economic, Systematic, & ab initio Derived Re-Parameterization of a Simple Water Model 15 29 Wei Lim ChongPage129 High Speed Molecular Dynamics Simulations in Designing Ankyrin that Interact with E protein of Dengue Virus II 30 Vertika GautamPage130 GPU accelerated Molecular Dynamics Simulations in the Designing of Ankyrin as specific binders of ERK2 31 Chia Jen HsuPage131 Searching for GSK3b Kinase Inhibitros: Molecular Docking, Molecular dynamics Simulation, and Kinase Assay 32 Yin Cheng ChenPage132 Characterization of Shape Resonances on Trimethyl Phosphite, Trimethyl Phosphate, and Phosphoryl Chloride 33 Narasak PandechPage133 First Principles Calculations of Elastic Parameters of Perovskite Oxides 34 Gou-Tao HuangPage134 III-L] System (L = H/Me) 35 Chen-Hao YehPage135 Density Functional Theory Calculation on the Dissociation Mechanism of Nitric Oxide Catalyzed by Cu4 cluster in ZSM-5 (Cu4-ZSM-5) and Bimetal Cu3Fe in ZSM-5 (Cu3Fe-ZSM-5) 36 Thanundon KonknokPage 136 First-Principles Study of Alkali Metal Intercalated in Transition Metal Dichalcogenides 37 An HoPage137 First Principles Study of the Doping Effect on Graphene from the Sn impurities in the SiO2 Substrates 38 Duc-Long NguyenPage138 Alkaline earth metal halides: New candidate 2D materials 39 Yuwadee SuwanPage139 Theoretical Study of Gas Diffusion Through Porous Graphene Under Pressure 40 Yi En LiuPage140 Particle size effects of sulfonated graphene supported Pt nanoparticles on ethanol electrooxidation: combined experiment and DFT study 41 Icuk SetiyawatiPage141 Magnetic Property of Fullerene C20 : A First-Principles Study 42 Katsumi HagitaPage142 Stability study of ring-like sheet of Ag atoms wrapping CNT 43 W. C. ChenPage143 Density Function Theory Used to Investigate theAdsorption and Charge Transfer in the Tri-iodine-Pt(111) Slab Surfaces Interaction 16 44 Kai-Hao TsauPage144 Ethylene Carbonate Adsorption and Decomposition on LixMn2O4 Cathode: A DFT study 45 P. L. LuPage145 Density Function Theory Used to Investigate the Adsorption and Dissociation of O2 on FexPt1-x(111) and Pt(111) and Fe(100) Slab Surfaces 46 Yi-Pin LinPage146 Formaldehyde Decomposition on Boron Doped Graphene Decorated with Transition Metal Atoms A First Principles Study 47 Chun-Chih ChangPage147 Catalytic Enhancement of the Dehydrogenation of Propane to Propylene on Rhodium Nanoclusters (Rh13) Supported on Unzipped Graphene Oxide A DFT Study 48 Chen Cheng LiaoPage148 Methane and Ethane Oxidative Dehydrogenation Mechanism on MoO3 and Transition Metal Doped MoO3 Surfaces 49 Hung Lung ChouPage148 Combined Experiment and DFT Investigations of FePt Nanodentrites with High-index Facets as Active Electrocatalysts for Oxygen Reduction Reaction 50 Shiuan-Yau WuPage150 Density-functional Calculations of Methane Conversion on Platinum Decorated Graphene Oxide Sheets 51 Chia Ni LiPage151 Ammonia synthesis by Nitrogen and Hydrogen on W(111)surface:A Computational Study 52 Jaehyun BaePage152 Computational study of hydrogen storage in quasi-2 dimensional potential well of K-intercalated graphite oxide layered structure 53 Amol DeshmukhPage153 Tetrahedral Silsesquioxane Framework: A Feasible Candidate for Hydrogen Storage 54 Ji-Hwan LeePage154 Influence of non-local van der Waals corrections on the bulk and surface properties of pristine metals 55 Batjargal SainbilegPage155 Raman spectra - crystal packing structures relationship in P3HT: A first-principles DFT investigation 56 Alexandra Santos-PutunganPage156 Structural and Magnetic Properties of Zn0.5Co0.5O Alloy Configurations via DFT 57 Muhammad Anshar MakhrajaPage157 Ab initio-aided thermodynamic reassessment of the Mo-Zr binary system 58 Swastibrata BhattacharyyaPage158 The First-principles Mapping onto the Phase Field Crystal Model 17 59 Kittiphong AmnuyswatPage159 Hybrid Functional Calculation of Defects in Pseudo-Binary Indium Oxynitride 60 Yonghyuk LeePage160 A first-principles study of the mechano-thermodynamics of super-ultrahard materials 61 Jong Hyun JungPage161 Numerical Calculation on Controlled Oscillatory Cracks in Glass Film on Substrate 62 Chou-Hsun YangPage162 First-Principle Characterization for Electronic Coupling in Singlet Fission 63Bo-Chao LinPage163 Theoretical Investigation of Charge Transfer Processes at Pentacene-C60 Interface 18 PLENARY PRESENTATIONS 19 Order out of Disorder:Pressure-induced Devitrification of Glasses Wu Min1, H. Liu2 and John S. Tse1,2 1 Department of Physics and Engineering Physics,University of Saskatchewn, Saskatoon, Saskatchewan, Canada S7N 5B2 2 State Labooratory of Superhard Materials, Jilin University,Changchun, China 0.Phasetransitionsinamorphousalloysunderpressureareanimportant fundamentalproblem.Herewereportonfirst-principlesstudyontheclassic case of SnI4 and a Ce75Al25 metallic glass that have beenreported to become crystallinesolidsundercompression.Contrarytocommonbelief, pressure-induceddevitrificationoftheamorphousCeAlalloyisnotdueto the Ce 4f delocalization that is expected to bring the size of Ce atoms closer to thatofAlatomsandtheanalysisshowtheHumeRotheryrulesarenot applicableathighpressure.Infact,acontinuousincreaseintherelative Ce/AlBadervolumeleadstofavourableconditionsforforminga close-packedstructureathighpressurebythedominantCe[1].Asimilar observationisfoundinSnI4 [2].Inthiscase,thesize,oftheSnatomsare substantially reduced due to charge transfer to the I and the crystal packing is dominatedbytheSnatoms..Thisstudyprovidesanewperspectiveonthe electron(re)distributioninsolidsunderpressure.Thetheoerticalresultswill alsobecomparedtothepredictionfromrecenttheoricalmodelsoncloset packed diirorder binary solids. [1] M.Wu, J.S. Tse, S.Y. Wang,C.Z. Wang and J.Z. Jiang, Nature Comm., 6, doi:10.1038/ncomms7493 (2015). [2] H.Liu,J.S.Tse,M.Y.Hu,W.Bi,JZhao,E.E.Alp,M.Pasternak,R.D. Taylor andJ.C. Lashley, to be submitted (2015) Contact: J.S. Tse, John.Tse@usask.ca 20 Rational Catalyst Design in Heterogeneous Catalysis: Density Functional Theory Studies Peijun Hu Queens University Belfast Rationalcatalystdesigninheterogeneouscatalysisisoneoftheultimategoalsin physicalscience.Inthistalk,firstlyIwillpresentsomeofourworkonthe understandingofactivityofheterogeneouscatalysts.Theactivityofcatalysts,the so-called volcano curve, will be discussed and some key properties for the activity of catalysts will be identified. Finally,Iwill showhow the understanding of activity of catalystsfromDFTstudiescanbeusedtorationallydesignnewcatalystsin heterogeneous catalysis. 21 Superhalogens A Bridge between Complex Metal Hydrides and Li-ion Batteries Puru Jena Physics Department, Virginia Commonwealth University, Richmond, VA 23284-2000 Abstract ComplexmetalhydridesandLi-ionbatteriesplayanintegralroleinthe pursuit of clean and sustainable energy. The former stores hydrogen and can provide a clean energy solution for the transportation industry while the latter can store energy harnessedfromthesunandthewind.However,considerablematerialschallenges remaininbothcasesandresearchforfindingsolutionshastraditionallyfollowed parallel paths.I will show that there is acommon link between these two seemingly disparatefieldswhichcanbeunveiledbystudyingtheelectronicstructureofthe anions in complex metal hydrides and in electrolytes of Li-ion batteries; they are both superhalogens[1].Iwillalsodemonstratethatconsiderableprogressmadeinour understandingofsuperhalogensinthepastdecadecanprovidesolutionstosomeof the material challenges in both these areas. 1.P. Jena, Superhalogens-A Bridge Between Complex Hydrides and Li-ion Batteries, J. Phys. Chem. Letters 6, 1119 (2015) (invited perspective) 22 ORAL PRESENTATIONS 23 Structural and Dynamical Properties of Anhydrous Bilayers from Sugar Based Lipids: An Atomistic Simulation Study Rauzah Hashim1 , Vijayan ManickamAchari1, Richard A. Bryce2 1Center for Fundamental and Frontier Science in Nanostructure Self-Assembly Chemistry Department, University of Malaya, Kuala Lumpurm Malaysia 2Manchester Pharmacy School , University of Manchester,Manchester, United Kingdom Glycolipidsformmaterialsofconsiderablepotentialforawiderangeof surfactant and thin film applications. Understanding the effect ofglycolipid covalent structure on the properties of their thermotropic and lyotropic assemblies is a key step towardsrationaldesignofnewglycolipid-basedmaterials.Wehavestudiedthedry properties(bothstaticanddynamics)ofthesyntheticglycolipids,dodecyl -maltoside,dodecyl-cellobioside,dodecyl-isomaltosideandaC12C10branched -maltoside using molecular simulations. Amongst the properties we have examined includealkylchainconformations,relaxationtimesofthehydrophilicand hydrophobicregionsoftheglycolipids,andlipiddiffusion.Wefindmonoalkylated glycolipidspossessasmallamountofgaucheconformers(~15%)inthelamellar crystal (LC) phase, implying the hydrophobic region is in a disordered liquid phase. In contrast,thebranchedchainglycolipidsysteminthefluidLphaseshowshigher gauchepopulation(2030%)similartohydratedphospholipidsystemsinthesame phase.Thepresenceofgaucheconformationsincellmembranesatlowtemperature providesaresistancemechanismtofacilitateandregulatethecellactivityata minimumratetopreventthecellfrombecomingdormant.Comparedtothealkyl chain, the headgroup relaxation time is shorter and varies with different sugar groups: thatoftheisomaltosideisthelongest,whichisinaqualitativeagreementwitha dynamic study for a gentiobioside (similar to isomaltoside) using 2H-NMR. The non- reducing sugar, relaxes faster relative to the reducing sugar.In the LC phase, lateral diffusionofglycolipidsisintheascendingorderofmaltoside,isomaltosideand cellobioside.Thesevaluesoflateraldiffusionarefoundtobe~10foldslowerthan that of the branched chain lipid in the L phase. Moreover, compared to hydrated L phospholipids,thelateraldiffusionfortheanhydrousbranchedchainglycolipidis about36timesslower.Developinganunderstandingoftherelationshipbetween glycolipidstructureanddynamicsisimportantinguidingtherationaldesignof glycolipids with tailored properties, for example in formulation. Contact: rauzah@um.edu.my 24Theoretical antiviral protein design targeting HIV-1 capsid through molecular dynamics simulations Vannajan Sanghiran Lee,1, 2 Hana Atiqah Abdul Karim,1, 2Sharifuddin Md. Zain,1 Noorsaadah Abd Rahman,1Piyarat Nimmanpipug,3 and Chatchai Tayapiwatana4 1 Drug Design and Development Research Group, Department of Chemistry, University of Malaya, Kuala Lumpur, Malaysia 2 Center for Theoretical Physics, University of Malaya, Kuala Lumpur, Malaysia 3 Computational Simulation Modelling Laboratory (CSML), Department of Chemistry and Center of Excellence for Innovation in Chemistry and Materials Science Research Center, Faculty of Science, Chiang Mai University, Chiang Mai, Thailand 4 Biomedical Technology Research Unit, National Center for Genetic Engineering and Biotechnology, National Science and Technology Development Agency at the Faculty of Associated Medical Sciences, Chiang Mai University, Thailand Computer simulations are used to rationalize and guide experiments for novel protein withimprovedbindingaffinityatanatomiclevel.Moleculardocking,molecular dynamicssimulation(MD)coupledwithmolecularmechanicsgeneralizedBorn surfacearea(MM-GBSA)/molecularmechanicsPoissonBoltzmannsurfacearea (MM-PBSA) and computational alanine scanning have been applied to analyze the bindinginteraction.Aspeedaccuracytrade-offprotocolforproteinmutationand docking in designing the protein with improved binding activity toward the protein target has been developed. Ournoveldesignedproteininhibitorssysteme.g.antibody[1,2]andankyrin targetingHIV-1capsid[3]willbediscussed.Asaresult,theimportanceofthe residueswhichhighlyaffectbyalaninescanningofscFvanti-p17andthekey interaction residues from pairwise decomposition energy calculation were identified. MET100, LYS101, ASN169, HIS228, and LEU229, play a crucial role in the binding affinities with the HIV-1 p17 variants.With the guide from both methods, the novel scFvM100GhasbeendesignedandconfirmedbypeptideELISAresultsoftheir activities with more viral strain. The electrostatic contributions have been a major part in the antibody design while other parameters such as vdW, PB, and GB did not show much variation.Another approach for inhibiting HIV infection using the Designed Ankyrin Repeat Protein (DARPin) technology by interrupting the protein assemblyprocesshasbeeninvestigated.Similarly,freeenergyofbindingandits decomposition per residue will be clarified to identify crucial residues involved in improvement of target protein binding of the designed ankyrin. [1]P.Tue-nguen,K.Kodchakorn,P.Nimmanpipug,N.Lawan,S.Nangola,C Tayapiwatana, N.A. Rahman, S.M. Zain, and V. S. Lee, BioMed. Res. Int. 2013, 713585-713597.[2] V.S.Lee, P. Tue-ngeun,S. Nangola, K. Kitidee, J . J itonnom,P. Nimmanpipug,S. J iranusornkul,and C. Tayapiwatana,. Mol. Imm. 2010, 47, 982-900. [3] W. Praditwongwan, P. Chuankhayan, S. Saoin, T. Wisitponchai, V.S. Lee, S. Nangola, S.S. Hong, P. Minard, P. Boulanger, C-J . Chen, and C. Tayapiwatana, J . Comput. Aided. Mol. Des. 2014, 28:869884. Contact: vannajan@gmail.com 25Lone Pair Electrons and Second Harmonic Generation in Oxide Crystals: A DFT Study Ming-Hsien Lee,* Shyong K. Chen, Chun-Hong Lo and Tue-Hsiang Chueh Department of Physics, Tamkang University,Tamsui, New Taipei City, Taiwan 2 Oxides have been the most important crystalline materials used for second harmonic generation(SHG),wherefrequencyconversiontakeplacewheninputlaserbeam induced a double frequency output photon in nonlinear optical (NLO) materials. In this talk, we report a detailed first-principles mechanism study on the SHG effect in oxides.Densityfunctionaltheorybasedplanewavepseudopotentialmethodgeared for optical properties calculation is used in thepresent study, and sumover states style formalism derived from length gauge perturbation theory is used to calculate the SHGnonlinearopticalproperty.Weproposedaband-resolvedschemetoanalyse contribution of SHG band-by-band, based on which what we defined as SHG density canbevisualisedinrealspace,showinglocationincrystalwhereSHGeffectare strongest. With this method, the "hot spots" of electronic subsystem which contribute mosttoSHGcanbeidentifiedforfurtherconsiderationofmaterialdesign.The results of oxide SHG density indicates lone pair electrons on oxygen atoms play very importantrole.Withacriterionwedevelopedtovisualiselonepairelectron distributionincrystalinrealspace,andbycomparingSHGdensityandlonepair density, we computationally proved that this is indeed the case. Contact: mhslee@mail.tku.edu.tw 26A Computational Study on the Adsorption Configurations and Reactions of SiHX(X=1-4) on Clean and H-covered Si(100) Surfaces Thong N-M Le,1 P. Raghunath,2 L. K. Huynh,1,3* and M. C. Lin2* 1 Molecular Science and Nano-Materials Laboratory, Institute for Computational Science and Technology, Quang Trung Software Park, Dist. 12, Ho Chi Minh City, Vietnam. 2 Center for Interdisciplinary Molecular Science, Department of Applied Chemistry, National Chiao Tung University, Hsinchu 300, Taiwan. 3 International University, VNU-HCMC AllpossibleadsorptionconfigurationsofHandSiHX (x=1-4)oncleanandH-coveredSi(100) surfaces are determined by using spin-polarized DFT calculations. The results show that, on the clean surface, the gas-phase hydrogen atom and SiH3 radicals effectively adsorb on the top sites, while SiH and SiH2 prefer the bridge sites of the first layer. Another possibility for SiH is to reside on the hollow siteswithatriple-bondconfiguration.ForpartiallyH-coverdSi(100)surface,themechanismis similarbutwithhigheradsorptionenergiesinmostcases.Thissuggeststhatthesurfacespecies become more stable in the presence of surface hydrogens. The minimum energy paths (MEPs) for the adsorption/migration and reactions of H/SiHX species on the surfaces are explored using the climbing image-nudgedelasticband(CI-NEB)method.ThecompetitivesurfaceprocessesforSithin-film formation from SiHX precursors are also predicted. The study reveals that the migrations of hydrogen adatoms are unimportant with respect to leaving open surface sites because of their excessively high barriers.Alternatively,theabstractionsofhydrogenadatomsbyH/SiHXradicalsaremore energetically favorable.Similarly,the removalsofhydrogenatomsfromadsorbedSiHX,essential steps for forming Si layers, are dominated by the abstractions rather than decomposition processes. The kinetic analysis, using our home-made SurfKin code [1], is also carried out for such processes at realplasma-enhanceddepositiontemperatures,i.e.,inarangeof300-600K.Accordingly,the followingcompetitivechannelsareconsidered,namely,abstractionofsurfacehydrogensagainst hydrogenmigrations,andhydrogenabstractionsfromadsorbedspeciesagainsthydrogen decompositions. It is concluded that the abstraction channels play an important role in the formation of sillicon thin films. [1] Le, T. N., Liu, B. & Huynh, L. K., J. Comput. Chem. 35, 1890-1899, doi:10.1002/jcc.23704 (2014). Contact: lamhuynh.us@gmail.com 27Theoretical Study of the Boson Peak Origin in the Low Density Amorphous Ice Belosludov V.R.1,4, Gets K.V.1,4, Belosludov R.V.2,Kawazoe Y.3,4 and Subbotin O.S.1,4 1 Nikolaev Institute of Inorganic Chemistry; SB RAS, Novosibirsk, Russia 2 Institute for Materials Research, Tohoku University, Sendai, Japan 3 New Industry Hatchery Center, Tohoku University, Sendai, Japan 4 Kutateladze Institute of Thermophysics, SB RAS, Novosibirsk, Russia Inthisstudywepresenttheresearchofexcesslow-frequencyvibrations, which determine the Boson peak in low density amorphous ice (LDA). ThecubicmodelofLDAicecontaining512rigidwatermoleculeswas constructedandstudied.CalculationswereperformedusingamodifiedSPC/E potential. The intermolecular interaction was described by the Coulomb interaction (long-range interaction) and the van-der-Waals forces (short-range interaction). The most energetically favorable structure of LDA ice was found using combination of moleculardynamicsmethodandconjugategradientmethod.Inthisstudythe approach [1], which considers the model cell as a unit cell of the pseudo-crystal. The periodic boundary conditions also was applied to the model cell. Using this approach and lattice dynamics method the dynamical characteristics and dispersion curves of LDA ice structure were calculated along the pseudo Brillouin zone.Theresultsofsimulationworkrevealverygoodagreementofvibrational density of states datawith experimental data [2] of Boson peak research inLDA, LDA ice and ice Ih. We show that the main contribution to the excess low-frequency vibrations is given by delocalized (crystal-like) collective translational vibrations. The instantaneousdisplacementvectorsofthesevibrationsofwatermoleculesexhibit crystallineopticvibrationproperties.Theresearchofoxygen-oxygenradial distribution function shows that the nature of boson peak in LDA ice is determined by the hydrogen bond network. The work was supported by Russian Megagrant (Project No. 14.B25.31.0030 New energy technologies and energy carriers). [1]G.S. Grest et al.,Phys. Rev. Lett. 29 (17), 1271 (1982). [2]J .C. Li, A.I. Kolesnikov, Physica B 316-317, 493 (2002). Contact: bel@niic.nsc.ru 28X-rayRamanSpectroscopyMeasurementforDetecting Pressure-induced Dissociation of Water Molecules in Ice VII Toshiaki Iitaka1, Hiroshi Fukui2, Zhi Li3,1, Nozomu Hiraoka4, Tetsuo Irifune5,6 1Computational Astrophysics Laboratory, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan 2Center for Novel Material Science under Multi-Extreme Conditions, Graduate School of Material Science, University of Hyogo, Kamigori, Hyogo 678-1297, Japan 3School of Materials Science and Engineering, Hefei University of Technology, Hefei 230009, Anhui, China4National Synchrotron Radiation Research Center, Hsinchu 30076, Taiwan 5Geodynamics Research Center, Ehime University, 2-5 Bunkyo-cho, Matsuyama, Ehime 790-8577, Japan 6 Earth-Life Science Institute, Tokyo Institute of Technology, Tokyo 152-8550, Japan According to X-ray diffraction (XRD) measurement[1], Ice VII is a crystalline phase of water ice under high pressure being stable in a wide pressure range between 2.2 GPa and 60 GPa at room temperature. However, it exhibits many phenomena[2, 3] originating from the complex proton dynamics, of which XRD provides very little information.TheneutrondiffractionpatternofD2Oicewasrecentlymeasuredat pressures up to 52 GPa by Guthrie et al. [4], who proposed an octahedral interstitial protonmodel for ice at pressures above 13 GPa to account for the deviation of the neutron diffraction pattern from that of ice VII. In this talk, the interstitial model is theoretically and experimentally re-examined in terms of the interstitial occupancy andX-rayRamanspectroscopy(XRS)spectra[5,6].Theinterstitialoccupancy calculated using first-principles molecular dynamics simulations was negligibly small compared to that of the interstitial model. The oxygen K-edge spectra calculated for theinterstitialmodelexhibitedtwoadditionallow-energypeaksoriginatingfrom watermoleculesandhydroxidesthatareinteractingwithinterstitialprotons, respectively, whereas the experimentally measured spectra did not show these low-energy peaks. These results suggest that the interstitial model cannot explain the XRS spectraoficeatpressuresabove13GPaandthatmoreprecisestructure measurements and analyses[7] are necessary to reveal the peculiar nature[8] of the pressure-induced transition. [1]E. Sugimuraet al., Phys Rev B 77, 214103 (2008). [2]T. Okadaet al., Sci. Rep. 4, 5778 (2014). [3]H. Hirai et al., High Pressure Research 34, 289 (2014). [4]M. Guthrieet al., Proc. Natl. Acad. Sci. U. S. A. 110, 10552 (2013). [5]H. Fukui et al., J . Chem. Phys. 127, 134502 (2007). [6]J . Y. Zhang, Z. R. Xiao, and J . L. Kuo, J . Chem. Phys. 132, 184506 (2010). [7]T. Hattorietal., Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment 780, 55 (2015). [8]T. Iitaka, Special Issue of The Review of High Pressure Science and Technology 24, 42 (2014). Contact:tiitaka@riken.jp; URL:http://www.iitaka.org/index_e.html 29Atomic-Scale Modeling of the Mechanical and Dielectric Properties of the Ultra-Low-k Nanoporous Silicate Glasses Tsung-J u Chen, Sheng-Shin Lin and Chin-Lung Kuo Department of Materials Science and Engineering, National Taiwan University, Taipei, Taiwan Nanoporous silicate glasses have recently emerged as one of the most promising candidates for the ultra-low-k inter-metal insulating materials of the next technology node primarily due to their superior mechanical and dielectric properties as compared with other low-k materials.At present, however, little is known about the details of their molecular and topological structures as well as their influence on the mechanical and dielectric properties of the insulating materials.In this study, we have performed first principles calculations in conjunction with the classical force field modeling to investigatethemechanicalanddielectricpropertiesoftheorganosilicateshybrid glassesandthenanoporousamorphoussilicafortheirpotentialapplicationtothe interconnecttechnologyintheadvancedmicroelectronicdevices.Basedonour newlydevelopedcomputationalapproachtoeffectivelygeneraterealisticstructure modelsofthenanoporoussilicateglasses,wehavedevelopedadetailedatomistic understandingregardingtheinfluenceofthecarboncontent,porosity,andthe network connectivity on the mechanical and dielectric properties of the ultra-low-k glasses.Our calculated results show that the organic cross-linking fragments do not showanyclearenhancementinthemechanicalstrengthofthelow-kglassesbut simply lower down the elastic moduli as the carbon content increases in the silicate bondnetwork.Ourcalculationsfurthershowthatthemechanicalstrengthofthe nanoporoussilicateglassesappeartobealotmoredependentonthenetwork connectivity than on the porosity of the material matrix.In addition, we found that different types of terminal groups (e.g. -CH3 or OH) may induce different degree of porosityintheamorphousbondnetworkprimarilydependentontheirinteractions withtheconstituentatomsinthematerialmatrix,soastochangethemechanical properties of the silicate glasses.On the other hand, our results also revealed that the dielectricconstantsofthenanoporoussilicateglassesarenotnecessarilylowered down by the replacement of the O atoms with the methyl- or ethyl-bridging units.Controlling the porosity of the material matrix seems to be a much more effective way toward the synthesis of the ultra-low-k silicate glasses than by changing their chemical composition. Contact: chinlung@ntu.edu.tw 30Elastic Properties of Dilute Si in Fe-Si Alloyand Effect of Ni-Doping: An Integrated Study Based on First-Principles Ying Chen,1 Arkapol Saengdeejing,1 and Tetsuo Mohri2 1School of Engineering, Tohoku University, Japan 2Institute for Materials Research, Tohoku University, Sendai, Japan Si-steel, a binary alloy with dilute Si in Fe-bcc, has a variety of applications due to its excellentmagneticandmechanicalproperties.Somedrasticchangeinmechanical properties as Si concentration increasing to 9-10at.% has been intriguing since a long time ago. To understand the mechanism of the Si concentration dependence of the mechanicalproperties,especiallyadegradationofductilityasSiconcentrationis beyond9-10at.%,theelectronicstructurecalculationsincorporatedwithphonon vibration effect and thermal electrons excitation are performed to Si-doped bcc-Fe alloy up to 12.5at.%Si, the elastic properties such as bulk modulus, shear modulus andelasticconstantshavebeenevaluatedusingthestress-strainmethod.The calculationsreproducedanon-monotonicchangeoftheelasticpropertieswithSi concentration, found a ductile to brittle transition according to an empirical rule as Si content increases beyond 9.4at.%, which is agree with the well known experimental results.Analysisofdensityofstates,magneticmomentrevealedarelationofthe elastic properties to the magnetovolume effect of Fe-Si alloy at a low Si concentration up to 8at.%. Further CVM calculation at finite temperature clarified the effect of the D03 ordering on the recovery of elastic properties at Si concentrations being over 11at.%. Regard the Si concentration of 9-11at.% where the elastic properties decrease sharply, we found that such a degradation is originated from the instability of density of states at the Fermi energy, while this instability is the result of strong repulsive interactions of certain Si-Fe-Si configurations in the Fe-Si alloy. Further calculations with Ni-doping are conducted as considering an attractive feature of Ni in Fe-bcc, whichconsequentlyachievedarecoveryofallelasticproperties.Thisisan encouraging experience of tailing electronic structures by introducing specific atomic configurations which adjusts bonding feature and the distribution of electrons toward enhancing specific physical properties. Contact: ying@rift.mech.tohoku.ac.jp 31Single-Molecule Sequencing Using Nanopores and Nanoelectrodes Makusu Tsutsui1 1 The Institute of Scientifc and Industrial Research, Osaka University, Ibaraki, Osaka 567-0047, Japan Sequensing technologies for reading genetic information have been improving at an ever increasing speed, the community is growing even faster than what Moores law predicts, bringing a remarkable decrease in the cost to readout a human genome [1].In this perspect, various new techniques have been tested that aim to discriminate the sequence of single-molecule DNA without labelling.Nanopore is a promising candidate for this.It consists of a nanoscale hole in a thin membrane.By threading a polynucleotidethroughtheconfinedspaceinonedirection,sequencingcanbe accompliedbymeasuringtheioniccurrentthroughtheporethatisecpectedto provide a characteristic fingerprint of each nucleotide via the ion exclusion effects of the molecules.Though not yet sequencing, this method has proven to be quite useful in detecting single-molecule DNA and investigating the fast translocation dynamics [2]. Anothersingle-moleculeapproachissequencingbytunnelingcurrent.Here, nanoelectrodess are used to address the electron transport through each nucleotides.Astheamountofcurrentcarriedbyindividualmoleculesdependslargelyonthe molecular orbitals unique to them in the quantum regime, one can achieve sequencing by measuring the tunneling currentthrough each constituent nucleobases of DNA, whichhasbeenfirstdemonstratedbyascanningtunnelingmicroscopystudyina cryogenic vacuum. In thepresentation, recent efforts to realize a sequencerbyusingnanoporesand nanoelectrodes will be reviewed.The potential and challenges in these prospective systems will also be discussed.In addition, the development of electrode-embedded nanopores (Fig. 1) in our group,whichcombinesthenanoporesand nanoelectrodestointerogatethegenome sequencebytunnelingcurrent[3-4],willbe described.Finally,novelnanoporebased devicesareintoducedthatintegrateadditional microstructuressuchasmicropillarsand microchannelsonananoporechipfor pretreating the analytes sampled from air. [1]NIH home page: https://www.genome.gov/sequencingcosts/ [2]M. Wanunu, Phys. Life Rev. 9, 125 158 (2012). [3]J . Lagerqvist, M. Zwolak, and M. Di Ventra, Nano Lett. 6, 779-782 (2005). [4]K. Yokota, M. Tsutsui, and M. Taniguchi, RSC Advances 4, 15886 (2014). Contact: tsutsui@sanken.osaka-u.ac.jp Figure1.Schematicillustrationofan electrode-embeddednanopore.The twonanoelectrodesareusedtodetect the single-molecule current. 32Spin Torque Effect in Spin-Filter Based Magnetic Tunnel Junction Yu-Hui Tang()1 , Fa-Chieh Chu()1 , and Nicholas Kioussis2 1 Department of Physics, National Central University, Jhong-Li, Taiwan 2 Department of Physics, California State University, Northridge, CA, USA Recent discoveries in the ferromagnet/insulator/ferromagnet (FM/I/FM) magnetic tunnel junctions (MTJ s) have demonstrated that the relative orientation of the two FM electrodescanbeeitheralteredbyanexternalmagneticfield,i.e.thetunneling magnetoresistance(TMR)effect,orcontrolledbyaspin-polarizedcurrent,i.e.the current-induced magnetization reversal via the spin transfer torque (STT) effect. The spin-transfer, ||, and field-like, , components of the STT originate from different componentsofthespincurrentaccumulatedattheFM/Iinterfaceandcanbe expressedintermsoftheinterplayofspincurrentdensitiesandofthenon-equilibriuminterlayerexchangecouplings[1],respectively,solelyincollinear configurations.The insulator in conventional FM/I/FM MTJ s plays only a passive role in the spin-polarizedtransport.Theevolutionbeyondpassivecomponentshasbroadenedthe quest for multifunctional spintronic devices consisting of spin-filter (SF) barriers [2], which exploits the separation of the barrier heights of the two spin channels that can be in turn tuned via an external magnetic field. Inthisstudy,thetightbindingcalculationsandthenon-equilibriumGreen's function formalism is employed to study the effect of the SF-barrier magnetization on the bias behavior of both components of STT in noncollinear FM/I/SF/I/FM junctions. Wepredictagiant incontrasttoconventionalFM/I/FMjunctions,whichhas linear bias dependence, is independent of the SF thickness, and has sign reversal via magnetic field switching. Our results suggest that the novel dual manipulation of eitherbyamagneticfieldorbiascanbeemployedforreadingorwriting processes, respectively, in the next-generation field-like-spin-torque MRAM (FLST-MRAMs). Finally, our newly derived general expressions of noncollinear || and allows the efficient calculation of the STT from collinear ab initio electronic structure calculations [3,4].(Contract No. NSC 102-2112-M-008-004-MY3) [1]Y. H. Tang et al., Phys. Rev. B 81, 054437 (2010). [2]T. S. Santos and J . S. Moodera, Phys. Today 63, 46 (2010).[3]X. J ia, K. Xia, Y. Ke, and H. Guo, Phys. Rev. B 84, 014401 (2011). [4]Y. H. Tang and F. C. Chu, J . Appl. Phys. 117, 093901 (2015). Contact: yhtang@cc.ncu.edu.tw 33Spin-polarized Transport through Single-molecule Magnetic Junctions Chuang-Han Hsu,1,2 Yu-Hsun Chu,2 Chao-Cheng Kaun,1 and Minn-Tsong Lin2 1 Research Center for Applied Sciences, Academia Sinica, Taipei, Taiwan 2Department of Physics, National Taiwan University, Taipei, Taiwan We investigate spin-polarized (SP) electronic transport properties and hybrid states of a single manganese phthalocyanine (MnPc) molecule adsorbed on a Co nanoisland, withtheSPscanningtunnelingmicroscopymeasurementsandthefirst-principles calculations. Our analyses show that the MnPc molecule can pin the Co surface state to the Fermi level, forming hybrid stationary spin resonance states which, with an antiparallel-magnetization tip, give a resonant SP conductance peak. Our calculations furtherrevealthatasthetipapproachesthemolecule,electronicandmagnetic couplings in the junction are tuned as the Zener indirect exchange coupling becomes prominent, which switches the conduction carriers from s to d electrons and leads to the tailored magnetic moments and magnetoresistance. [1] [1]C.-H. Hsu, Y.-H. Chu, C.-ILu, P.-J . Hsu, S.-W. Chen, W.-J . Hsueh, C.-C. Kaun, and M.-T. Lin, J . Phys. Chem. C 119, 3374 (2015). Contact: kauncc@gate.sinica.edu.tw 34Local Heating and Cooling criterion in Nanoscale Systems Ilias Amanatidis, Yu-Chang Chen National Chiao Tung University, Hsinchu, Taiwan We study at finite bias voltagethe conditions under which local cooling and heating existinthecaseofelectron-phononinteractions.Ourcalculationsarebasedona simple model, coupled to a single phonon that provides us a microscopic and detailed picture of the heating mechanism generated in nanoscale systems. We show that the electron-phonon coupling constant introduces an interplay between two mechanisms that of local cooling and that of local heating. More specific, assuming the simplest formforthecouplingconstant,anenergylineardependencelocalheatingoccurs when its slope is positive that is that the rate of absorption energy by the ion atom is smaller than the rate of its emission while local cooling occurs when the slope of the electron-phononcouplingconstantisnegative,thatisthattherateofthephonon absorption is larger than the rate of the phonon energy emission. Contact: eliasamanatidis1@hotmail.com 35Computational Investigation of Electron Injection of Squaraine Dye-Sensitized Solar Cells Hui-Hsu Gavin Tsai Department of Chemistry, National Central University, J hongli District, Taoyuan City, Taiwan E-mail: hhtsai@cc.ncu.edu.tw Because the intense absorptions of squaraine (SQ) dyes in the red/near-infrared spectral regions closely match the spectral response of sunlight, SQ dyes have promising applications in dye-sensitized solar cells (DSCs) as well as in organic photovoltaic cells. In this study, we employeddensityfunctionaltheory(DFT)andtime-dependentDFTtoinvestigatethe photophysical properties of seven reported SQ-derived dyes adsorbed on a (TiO2)38 cluster havingananatase(101)surface,asamodelforcorrespondingDSCs.Inparticular,we calculated the proportion of electron density distribution and the alignment of excited-state energylevelsofSQ(TiO2)38uponphotoexcitation,whichallowustoinvestigatetheir electroninjectionmechanisms.Wefoundthatthecalculatedelectrondensityinjectedinto (TiO2)38clusterandthedrivingforceofelectroninjectionarehighlycorrelatedwith experimentally observed short-circuit current (Jsc). J D10 and YR6 with the highest Jsc values (>14.5 mA/cm2), their transitions have large proportions of electron density distributed to TiO2 upon excitation (>45%) and have driving force for excited-state electron injection. In contrast, electron injection from SQ12, SQ2, and SQ4 dyes upon excitation followed the indirect mechanism of electron injection; these dyes havenegligibleproportionofelectrondensitytransferredintoTiO2(10.0eV). Moreover, other molecular properties such as chemical hardness, electron affinity, ionization potential,werefoundtobebetterthanEMS.One-electronreductiveandoxidative decompositionreactionmechanismstudiesforselectedcandidateswerealso performed and compared with EMS. [1] Islam, M.S. and C.A.J . Fisher, Chem Soc Rev. 43, 1 185 (2014) [2] Recham, N., et al., Chem Mater. 22, 3 1142 (2009) Contact: jcjiang@mail.ntust.edu.tw 112Ab-initio Study for Dopant Effects on the Lithiation Processes of c- Si Han-Hsin Chiang, Chin-Lung Kuo* DepartmentofMaterialsScienceandEngineering,NationalTaiwanUniversity,Taipei, Taiwan Abstract Inthisstudy,weemployedfirst-principlescalculationsinconjunctionwithmolecular dynamics simulations to investigate the effects of chemical doping on the lithiation kinetics of crystallineSiduringtheelectrochemicalprocesses.Ourab-initiomoleculardynamics simulationsshowedthatthelithiationprocessesofc-Sicanbesubstantiallyenhancedby phosphorus-dopingwhilethatwasnotthecasefortheboron-dopedSielectrodesin comparisonwiththatfortheundopedSi.Ourcalculationsfurthershowedthatthe substitutionalboronatomcanhelptheinsertionofLiionsintotheSimatricesbut phosphorus-doping appears to increase the insertion barrier of Li ions instead. Although the diffusionenergybarriersofLiionsmayincrease(decrease)slightlyintheboron (phosphorus)-doped Si matrices, these changes were found to be highly-localized within the range of the nearest-neighbor distances. Furthermore, our calculated mechanical response of the Li-inserted Si matrices showed that the phosphorus-doped Si matrices can become more ductileandmoreeasilyundergoplasticdeformationuponhydrostaticstress,butonthe contrary, the Si matrices may become more brittle and stiffer in nature as it was doped with boron atoms. These results indicated that mechanical softening of the Si bond network can be the major reason that leads to the enhanced lithiation kinetics of c-Si by phosphorus-doping. Keywords:Si-basedanodematerials,lithiation,densityfunctionaltheory,molecular dynamics Contact: chinlung@ntu.edu.tw 113Spin Torque Effect in BeO-based Magnetic Tunnel Junction Fa-Chieh Cju ()1 and Yu-Hui Tang () 1* 1 Department of Physics, National Central University, J hong-Li, Taiwan The giant tunnel magnetoresistance (TMR) [1] and the spin transfer torque (STT) effect [2] in MgO-based magnetic tunnel junctions (MTJ s) have attracted intensive studiesforapplicationsinnonvolatilemagneticrandomaccessmemoriesand magnetic sensors, resulting from the highly spin-polarized density of states on both leftandrightFM/MgOinterfaces[3],whereFMdenotesferromagneticmaterials. The success of MgO-based MTJ s points out an important clue for finding alternative central materials in MTJ s. Inthisstudy,thespintransportpropertiesofCo/BeO/Cojunctionshavebeen studied by the first-principles calculation with the non-equilibrium Keldysh Greens functionmethod.Forthefirsttime,wepredictthatBeO-basedmagnetictunnel junctionsexhibitlargevaluesofbothTMRandSTTbytailingitsmagnetic configurationsbetweentwoFeelectrodes.Theunderlyingmechanismcanbe understoodbythestrong(weak)spin-polarizeddensityofstatesatCo/O(Co/Be) interface, due to the large (small) electronegativity difference between Fe and O (Be) ions. The highly asymmetric bias behavior of both TMR and STT also can be found. OurresultssuggestthatBeO-basedMTJ canbeapossiblecandidateforMRAM applications.ThisworkissupportedbytheNationalScienceCouncilofTaiwan (Contract No. NSC99-2112-M-008-020-MY3) [1] S. Ikeda et al., Appl. Phys. Lett. 93, 082508 (2008). [2] C. Wang et al., Nature Phys. 7, 496 (2011). [3] W. H. Butler et al., Phys. Rev. B63, 172407 (2001) 114Quantum transport properties of Au/oligothiophene/Au single molecular junctions: A first-principles study Cheng-Wei Ku ()1, Yu-Hui Tang () 1*, and C. C. Kaun () 2* 1Department of Physics, National Central University, Jhongli, Taiwan 32001 2Research Center for Applied Sciences, Academia Sinica, Taipei 11529, Taiwan Controllingmoleculestocreatedesiredtransportpropertiesinanelectronic nanodevice is a promising way toward nanoelectronics. Lately, we have investigated theconductanceswitchingpropertiesduringthestretchingofAu/oligothiophene dimethylene dithiol/Au single molecule junctions [1] by the first-principles method with the non-equilibrium Green's function approach, which are in agreement with the experimentalmeasurementsandobservations[2].Inthisstudy,thefirst-principles calculation is employed to give a comprehensive understanding of the current-voltage (I-V) characteristics in3T1DT (with three thiophenerings) and 4T1DT (with four thiophene rings) cases. At the breaking point, the highest occupied molecular orbital (HOMO) of longer 4T1DT is closer to the Fermi energy so that the 4T1DT is more conductivethanistheshorter3T1DT.Whentheappliedbiasisnonzero,the transmissionpeakresultingfromtheHOMOlevelisshiftedwiththechemical potentialofrightelectrode.Withdiscrepantshiftingratesofprojecteddensityof states(PDOS)ofmoleculeandelectrodeatthejunctionbreak,theI-Vcurve charactershighlyasymmetricandsteppedcharacteristicsforbothcases.Oncethis transmission peak is included in the bias window, the abrupt enhancement of current can be found at lower (higher) bias for 4T1DT (3T1DT) case. [1] Y. H. Tang et al., J . Phys. Chem. C 115, 25105 (2011). [2] B. Q. Xu et al., Nano Lett. 5, 1491 (2005). Contact: yhtang@cc.ncu.edu.tw and kauncc@gate.sinica.edu.tw 115Dispersive Charge Trasport Study in Periodic Structures of Crytalline- Amorphous Hybrid Organic Materials K.Y. Choo,1,2 S.V. Muniandy,1 K.L. Woon,1 M.T. Gan2 and D.S. Ong2 1 Department of Physics, Faculty of Science, University of Malaya, 50603 Kuala Lumpur, Malaysia 2Faculty of Engineering, Multimedia University, Jalan Multimedia, 63100 Cyberjaya, Selangor, Malaysia Transportdynamicsofunipolarchargecarriersinperiodiccrystalline-amorphous organicmaterialisstudiedusingthetime-fractionaldrift-diffusionequationwith variableorder(VO-TFDDE).Implicitfinitedifferenceschemeandcenteredfinite difference scheme are employed to discretise the time-fractional derivative operator and spatial derivative operator of VO-TFDDE [1-2]. The VO-TFDDE is then solved numerically usingexplicit time marching method, while the corresponding electric fieldissolvedusingself-consistentPoissonsolver.Chargecarriersarefoundto propagatefasterthroughthepurelycrystallineandperiodiccrystalline-amorphous materialswhilepreservingitslocalizedcarrierdensity.Incontrast,significant broadening of carrier density and longer transit time are seen in the case of purely amorphous structure. This study suggests a strategy to reduce the spread of carrier density by introducing periodic sandwiching of crystalline andamorphous structure in organic semiconductor materials. References: [1]Y. Lin and C. Xu, J . Comp. Phys. 225, 1533 (2007). [2]H. Sun, W. Chen, C. Li, and Y. Chen, Int. J . Bifurcation Chaos 22, 1250085 (2012). Acknowledgement: The authors are grateful to the University of Malaya for PRPUM Grant (CG010-2013) and Multimedia University for financial support. Contact: Kan Yeep, CHOO, Email: kychoo@mmu.edu.my 116Effects of different adsorption modes of sensitizers on TiO2 on the dye loading, absorption spectra and electron injection properties in dye-sensitized solar cells: A DFT/TD-DFT study J ia-Cheng Hu and Hui-Hsu Gavin Tsai* Department of Chemistry, National Central University, J hongli District, Taoyuan City, Taiwan E-mail: hhtsai@cc.ncu.edu.tw The working principle of DSCs is light-harvesting processes similar to those ofthephotosyntheticsysteminnature.Dyesensitizersplayakeyroleinlight-harvesting efficiency. It is known that the dye loading of dyes on TiO2 will affect the light-harvesting efficiency. Recent work (J ACS, 2015) using X-ray reflectivity shows somedyeswithcyanoacrylicacidanchoringgrouparenotalignedwiththeir molecular long axes perpendicular to the substrate plane (tilt angle =0) on the TiO2 substrates, instead exhibit significant tilt angles from the surface normal of ~70. This result indicates the dyes with cyanoacrylic acid anchoringgroup may adsorbed on TiO2substrateswithdifferentbindingmodesratherthanthecommonlyaccepted bidentated modes using carboxylic group. Inthisstudy,weemployeddensityfunctionaltheory(DFT)andtime-dependent DFT (TD-DFT) to invesigate the effects of possible adsorption modes of dyes with cyanoacrylic acid anchoring group on TiO2 on dye loading. In particular, wefocusontheTPA-T-TTAR-AandTPA-TTAR-T-A1withsimilarmolecular structure, but with different tilt angles as well as dye loading on TiO2. Taking the conformationsofTPA-T-TTAR-AandTPA-TTAR-T-Aandtheiradsorptionmodes into consideration, our calculations are able to distinct their experimentally observed tilt angles Furthermore, we investigate the the effects of possible adsorption modes on the absorption spectra and electron injection properties. (1)Nanjia Zhou , K. P., Byunghong Lee , Sheng Hsiung Chang , Boris Harutyunyan, Peijun Guo, Melanie R. Butler, Amod Timalsina, Michael J . Bedzyk, Mark A. Ratner, Sureshraju Vegiraju, Shuehlin Yau, Chun-Guey Wu, Robert P. H. Chang, Antonio Facchetti, Ming-Chou Chen, Tobin J . Marks 2015, 137, 4414. 117 Theoretical Calculations on Photochemistry of Irgacure 907 (2-Methyl-4-(methylthio)-2-morpholinopropiophenone) and Newly Designed Photoinitiator Wan-Rou Tong, Ermias Girma Leggesse, J yh Chaing J iang Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei, Taiwan A photoinitiator is a compound that undergoes a photoreaction upon absorption of light, producing reactive species that are capable of initiating chemical reactions andcausephoto-polymerization.Irgacure907(2-Methyl-4-(methylthio)-2-morpholinopropiophenone) is a highly efficient type I-aminoketone photoinitiator thatiswidelyusedtoinitiatethephotopolymerizationofchemicallyunsaturated prepolymers. Inthiswork,thephotocleavagereactionmechanismsaswellasexcitedstate propertiesandtheunderlyingrelaxationmechanismsuponphotoexcitationof Irgacure 907 is studied by using DFT calculations. To investigate the mechanisms, theexcitedsingletandtripletstateswereconsideredindetail.Basedonour calculations,wehavefoundthattheradicalformationforIrgacure907originates from the triplet states, which is typical of type I photoinitiators. As expected, after excitation, the photoinitiator undergo rapid intersystem crossing (ISC)which is an important step in the overall process. In addition to the observed change in the orbital angularmomentum,thesmallestenergygapwasfoundtobebetweenS2 andT1. Newphotoinitiators,basedonIrgacure907,werealsodesigned,andtheir photochemical properties have also been investigated in details. [1]ThomasJ .A.Wolf,DominikVoll,ChristopherBarner-Kowollik,Andreas-Neil Unterreiner, Macromolecules. 45, 22572266 (2012). [2]M. Buback, A. Kuelpmann, Macromolecules. 204, 632-637 (2003).Contact: jcjiang@mail.ntust.edu.tw 118A density-functional theory study of the opto-electronic properties of polymorphic WO3 Tae-Hun Lee, Yong-Hyuk Lee, Woosun J ang, and Aloysius Soon Global E3 Institute and Department of Materials Science and Engineering,Yonsei University, Seoul, South Korea Despite the technological importance of tungsten oxide (WO3) in various modern-day applications,e.g.photocatalysisinsolarcellsandnanosensors,relativelyfew systematic theoretical studies of polymorphism on various physio-chemical properties have been devoted to this material system [1-3]. Bulk WO3 exhibits different polymorphic phases, namely the monoclinic, triclinic, c-monoclinic,orthorhombic,tetragonal,andhexagonalphases,withincreasing temperature.Itiscommonlyacceptedthatatroomtemperature,WO3adoptsa monocliniclattice.Butrecently,manyexperimentalresultsdemonstratethe manifestationofvariousinterestingtemperature-controllednanomorphologiesof WO3, which is believed to have originated from the different polymorphs of WO3 [4-6]. In this work, using density-functional theory calculations, we investigate and study the various opto-electronic properties which will most likely be strongly affected by the poylmorphic state that WO3 adopts. We pay particular attention to the explicit approximations (ranging from the (semi)local to the range-separated hybrids) to the exchange-correlation functional to afford a more accurate description of these opto-electronic properties of WO3. [1]Q. Chen, J . Li, X. Li, K. Huang, B. Zhou, W. Cai and W. Shangguan, Environ. Sci. Technol., 46, 11451 (2012) [2]X. Li, J . Bai, Q. Liu, J . Li and B. Zhou, Sensors, 14, 10680 (2014) [3]X. Zhang, D. Chandra, M. Kajita, H. Takahashi, L. Dong, A. Shoji, K. Saito, T. Yui, M. Yagi, Int. J . Hydrogen Energy., 39, 20736 (2014) [4]H. Simchi, B. E. McCandless, T. Meng, W. N. Shafarman, J . Alloys Compd., 617, 609 (2014)[5]Y. Choi, S. Kim, M. Seong, H. Yoo, J . Choi, Appl. Surf. Sci., 324, 414 (2015) [6]N. Wang, D. Wang, M. Li, J . Shi, C. Li, Nanoscale, 6, 2061 (2014) Contact: Aloysius Soon (aloysius.soon@yonsei.ac.kr) 119Structural and Bonding Properties of AuSin- (n=4-12) and AuGen- (n=2-12) Clusters: Photoelectron Spectroscopy and Density-Functional Calculations Hong-Guang Xu,* Sheng-J ie Lu, Gang Feng, Xiao-J iao Deng, Xi-Ling Xu, and Wei-J un Zheng* Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China Transition metal-doped silicon/germinum semiconductor clusters have been studied extensively with experiments[1-3] and theoretical[4,5] calculations because they have novelpropertiesandmayserveasthebuildingblocksforthefabricationofnew semiconductornanostructures.Inthiswork,weconductedacombinedanionion photoelectronspectroscopyanddensityfunctionaltheorystudyonthestructural evolution of gold-doped semiconductor cluters, AuSin- (n=4-12) and AuGen- (n=2-12).ForAuSin-(n=4-12)clusters,ourresultssuggestthattheirstructuresareall dominated by exohedral structures with the Au atom connecting to the vertex, edge or surface of bare Sin cluster. No endohedral structure has been found for AuSin- clusters with n 12. For AuGen- (n=2-12) clusters, we found that the low-lying isomers of AuGen- with n 11 are dominated by endohedral structures, those of AuGen- with n < 11 are dominated by exohedral structures. The most stable structure of AuGe11- is a twisty bicapped pentagonal antiprisms structure. [1]C. Author, D. Author, and E. Author, Phys. Rev. Lett. 100, 123 456 (2012). [2]A. Grubisic, Y. J . Ko, H. P. Wang, and K. H. Bowen, J . Am. Chem. Soc. 131, 10783 (2009). [3]V. T. Ngan, P. Gruene, P. Claes, E. J anssens, A. Fielicke, M. T. Nguyen, and P. Lievens, J . Am. Chem. Soc. 132, 15589 (2010) [4]L. Z. Kong, and J . R. Chelikowsky, Phys. Rev. B 77, 073401 (2008) [5]X. J . Li and K. H. Su, Theor. Chem. Acc. 124, 345 (2009) Contact: xuhong@iccas.ac.cn (H.-G. Xu) zhengwj@iccas.ac.cn (W.-J . Zheng)120Anharmonicity Calculation of OH Stretching Motion in Small Methanol Clusters along Normal Coordinates Hsiao-Han Chuang1, J er-Lai Kuo2, Kaito Takahashi2, Asuka Fujii3 1Department of Chemistry, National Taiwan University, Taipei, Taiwan.Nano Science and Technology Program, Taiwan International Graduate Program. 2Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan. 3Department of Chemistry, Graduate School of Science, Tohoku University, Sendai, Japan Tagging messengers (usually stable atoms or molecules) on large ionic clusters can deliverthevibrationalinfraredspectraofthebaresystemwell,becausecharges delocalize better [1]. Nevertheless, in the small clusters, they perturb the system by themselves and would not act as a messenger anymore. Infrared Pre-Dissociation (IR-PD) spectra of the mass-selected ionic cluster H+(CH3OH)13Ar02 were observed, and Ar perturbed the OH stretching motion between 2800 to 3800 cm1.Theobservedsharppeakswereanalyzedwiththeoreticalsimulationsinreduced dimension.Wescanedthepotentialenergysurfacealongseveralselectednormal coordinates, and constructed the kinetic operator by 11-point finite difference method. The peak around 3600 cm1 majorly comes from the free OH stretching contrubution, and the other peak has more features of Ar-bonded OH stretching, see the figure below.ThesimulatedspectrabyusingB3LYP/6-31+G(d,p)tocalculatethe fundamental transition of covalent bonds were in agreement with experimental results, but overestimated the interaction between messengers and ionic protonated methanol clusters. [1]Okumura, M.; Yeh, L.I.; Myers, J .D.; Lee, Y.T. J. Phys. Chem., 94, 3416 (1990). hhchuang@phys.sinica.edu.tw 121An Ontological Account on the Spectral Signatures of an Ionic Hydrogen Bond in Some Zundel Type Structures J ake A. Tan,1,2,3 and J er-Lai Kuo1,3 1 Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan 2Department of Chemistry, National Tsing Hua University, Hsinchu, Taiwan 3Molecular Science and Technology Program, Taiwan International Graduate Program, Academia Sinica, Taipei, Taiwan It has been widely recognized that Ionic Hydrogen Bond (IHB) plays a significant roleinenzymaticcatalysis,acid-basereactionsandseveralprocessesinthe atmosphere.Overthelastfewdecades,therehadbeenaninterestonclusters involving IHBs. Spectroscopic techniques like Infrared Multiple-Photon Dissociation (IRMPD)andInfraredPredisociation(IRPD)areusedtoprobetheirvibrational signatures [1].In this study, we have chosen proton bound dimers of MeOH and Me2O as model systems in understanding the vibrational signature of anIHB.By adopting a reduced dimensional approach, key normal mode vibrations were chosen. The potential was constucted by scanning normal mode displacement vectors using MP2/aug-cc-pVDZ. It was found out that IHB stretch strongly couples with flanking group motions. The task of assigning the spectral lines was found to be nontrivial due totheentanglementofthenormalmodes.Lastly,acomparisonbetweenthe experimental spectrum independently measured by both Fridgens and J ohnsonsis discussed [2]-[3]. [1]L. I. Yeh, M. Okumura, J . D. Myers, J . M. Price and Y. T. Lee, J . Chem. Phys. 91, 7319(1989). [2]J . R. Roscioli, L. R. McCunn and M. A. J ohnson, Science 316, 249 (2007). [3]T. D. Fridgen, L. MacAleese, P. Maitre, T. B. McMahon, P. Boissel andJ . Lemaire, Phys. Chem. Chem. Phys. 7, 27472755 (2005). Contact: jaketan@gate.sinica.edu.tw jlkuo@pub.iams.sinica.edu.tw 122Negative temperature dependance of atmospherically significant R1R2COO+ Water reaction. Liang-Chun Lin1,2 Kaito Takahashi2 1 Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan 2Department of Chemistry, National Taiwan University, Taipei, Taiwan AtmosphericallyrelevantR1R2COO,so-calledCriegeeintermediates(CIs),includes simplest (R1=R2=H), mono-, ethyl-, and dimethyl- substituted CIs. These strong oxidizing species are the key intermediate in the ozonolysis of different kinds of alkenes. Alkenes arereleased to the troposphere in very large amounts from biogenic and anthropogenic sources. [1]CIsreactionswithatmosphericabundantwatervapoursisconsideredtobeavery important issue in atmospheric chemistry research. To uderstand these processes, we consider CIs +H2O and CIs +(H2O)2reactions, ignoring CIsreactions with bigger H2O clusters.Based on our calculation result, for atmospheric implication, CIs +(H2O)2 dominate the reaction on CIs +water vapour over CIs +H2O in cold upper troposphere layer even though [(H2O)2] is much lower than [H2O]. From the different trend in reactivity, discussed below, CIs +H2O reactions originally regarded very slow in room or lower temperature, actually play significant roles at high temperatures.In our research, we separated the whole reaction pathways into 2 parts: VDW (Van Der Waals)complexesformationandreactionsofVDWcomplexestoproducts.Thethermal equilibrium constants and rate constants were calculated using the Thermo program in the Multiwell program suite.The relative energies, for the reactant, VDW complex, transition stateandtheproductwereobtainedbythecompletebasissetextrapolationusingthe QCISD(T)methodwiththeDunningbasisatthegeometriescalculatedbyB3LYP/6-311+G(2d,2p).The harmonic and anharmonic vibrational frequencies wer also obtained at B3lYP level.On the basis of our calculations at different temperatures273.15 K, PH2O=16 Torr, kH2O*[H2O] =31 sec-1and k(H2O)2*[(H2O)2] =23952 sec-1;298.15 K, PH2O=16 Torr, kH2O*[H2O] =43 sec-1and k(H2O)2*[(H2O)2] =4416 sec-1;373.15 K, PH2O=16 Torr, kH2O*[H2O] =102 sec-1 and k(H2O)2*[(H2O)2] =110 sec-1.ForCIs +H2O reactions, total rate constants go up when temperature goes up; whereas for CIs +(H2O)2 case, total rate constants go down when temperature goes up. This opposing trend in the total rate constants comes from the fact that VDW complexes formation parts dominate the whole reactions for CIs +H2O system, and reactions of VDW complexes to productsdominatethewholereactionsforCIs+(H2O)2. Thephenomenacanbefully described by the potential energy surface diagram seen below. [1] M. T. Benjamin, M. Sudol, L. Bloch and A. M. Winer, Atmos. Environ., 1996, 30, 1437

CH2OO +H2O TSCH2OO +(H2O)2 TS Contact: ilikejenny920729@gmail.com 123Theoretical Study of the Acousto-Optic Low Frequency Resonance-like Vibration Behaviour in the High Density Amorphous Ice Gets K.V.1,4, Belosludov V.R.1,4, Subbotin O.S.1,4,Belosludov R.V.2 and Kawazoe Y.3,4 1 Nikolaev Institute of Inorganic Chemistry; SB RAS, Novosibirsk, Russia 2 Institute for Materials Research, Tohoku University, Sendai, Japan 3 New Industry Hatchery Center, Tohoku University, Sendai, Japan 4 Kutateladze Institute of Thermophysics, SB RAS, Novosibirsk, Russia Inthisstudywepresenttheresearchofacousto-opticresonance-like behaviour of vibration modes in high density amorphous ice (HDA). The stable cubic model of HDA ice containing 512 rigid water molecules was constructed using the molecular dynamics and conjugategradient methods. A modified SPC/E potential: short-rangeinteractionwasdescribedbythevan-der-Waalsforces,long-range interaction was described by the Coulomb forces. The approach [1], which considers themodelcellasaunitcellofthepseudo-crystalwasapplied(takinginto consideration the periodic boundary conditions of HDA ice model cell). Conjunction of this approach and the lattice dynamics method allows us to calculate the dynamical characteristics of HDA ice structure along the Brillouin zone of pseudo-crystal.The results of simulation work along the Brillouin zone of pseudo-crystal let toconstructthedispersioncurvesofHDAicewhichshowtheresonance-like behaviour of longitudinal acoustic vibration curve and lowest energy crystal-like [2] optic vibration curve. Increase of participation ratio (growth of molecular amplitudes and number of involved molecules) of vibrations close to resonance-like convergence of vibration modes observed. Study of calculation of dynamic structure factor show the good agreement with experimental data [3] for HDA ice in [3 meV; 25 meV] region.ThereportedstudywassupportedbyRFBR,researchprojectNo.14-02-31105 mol_a. [1]G.S. Grest et al., Phys. Rev. Lett. 29 (17), 1271 (1982). [2]K.V. Gets et al., Int. J . Comp. Mat. Sci. Eng. 1, 1250008 (2012). [3]M.M. Koza et.al., Phys. Rev. B 77, 104306 (2008). Contact: gets@niic.nsc.ru 124Hydration Water Behavior Characterizationby Simulation-Based Data-Mining Approach Taku Mizukami,1 Nguyen Viet Cuong,2 Ho Tu Bao,3 and Dam Hieu Chi3 1 School of Materials Sciences, JAIST, Ishikawa, Japan 2HPC systems Inc., Tokyo, Japan 3 School of Knowredge Sciences, JAIST, Ishikawa, Japan Waterplaysanimportantroleinsolute-solventsysteminmaterialssciencefield, especiallyonbiologicalmolecules.Alargenumberofbiomoleculesexpresstheir functions in a hydrated environment, and their functions have mechanisms that are strongly correlated with water interactions [1]. However, the large-local fluctuation motion and the flip-flop type energy exchanges of water molecule make difficult to quantitatively evaluate water dynamics [2]. Wepresentasimulation-baseddata-miningapproachthatenablesquantitative analysis for the dynamical structure of water. We focus on the motive behavior of all watermoleculesobservedintheclassicalmoleculardynamicssimulationsystems, along with the description of the dynamical structure of water molecules. Through a data-mining approach and clustering techniques [3], the atomistic level motion of an individualwatermoleculeiscategorizedinthecontextofthewatermolecules behavior. Classical molecular dynamics (MD) simulations of the pure water and the protein-water systems at room temperature were executed by means of Amber11 program package. The trajectory data of individual water molecule was preprocessed by the mixturemodelandtransferredintothemultidimensionaldesignedfeaturespace. After classification of all the water molecules on the feature space, several classes of thewatermoleculebehaviorwereisolated.Theprojectionoftheclassfromthe feature space into the MD Cartesian space reproduces protein hydration water with followingmolecularcharacteristics.(1).Water-proteinradialdistributionfunction.(2).Threedimensionaldistributionofclassifiedwaterindicateshydrationsitesof protein. (3). Interactions between hydrophobic and/or hydrophilic surface of protein and water. Theseresultsshowthatourmethodisapromisingstrategyforthequantitative characterization of the structure and dynamics of water in the solute-solvent system. [1]V. Helms, Chem. Phys. Chem. 8, 23-33 (2007). [2]I. Ohmine, H. Tanaka, P. G. Wolynes, J . Chem. Phys. 89,5852-5860 (1988). [3]Data-Mining 2nd ed. I. H. Witten, E. Frank, Elsevier (2005). Contact: mizukami@jaist.ac.jp 125Molecular Dynamics Simulations of Polyethylene Glycol Monolaurate in Water and in Aliphatic Alcohols Ianatul Khoiroh,1 Mohamed Taha,2 and Ming-J er Lee3 1Department of Chemical & Environmental Engineering, University of Nottingham Malaysia Campus, Semenyih, Malaysia 2Department of Chemistry, University of Aveiro, Aveiro, Portugal 3Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei, Taiwan Weexploredthestructuralanddynamicalpropertiesofpolyethyleneglycol monolaurate (PEGML) in water and in various aliphatic alcohols (methanol, ethanol, 2-propanol, 2-butanol, tert-butanol, and 1-pentanol) by means of molecular dynamics simulations.ThePEGMLandthealcoholsweresimulatedusingtheOPLS-AA (optimized potentials for liquid simulations, all-atom) force field and water using the SPC/E (extended simple point charge) model. To gain more insight to the solution behaviour between the PEGML and the solvent molecules at the molecular level, we analysedtheradialdistributionfunctions.Fromtheisothermal-isobaric(NPT, constant number of particles, constant pressure, and constant temperature) ensemble, we extracted the densities for simulated systems and compare the values to those from experimental results in order to confirm the validity of the selected force fields. The densitiesfromMDsimulationsareingoodagreementwiththecalculatedvalues obtainedfromtheexperiment.Togainmoreinsighttothenatureofinteractions betweenPEGMLmoleculeandsolvents,weanalyzedthehydrogen-bonds,the electrostatic(Couloumb)interactions,andthevanderWaals(Lennard-J ones) interactionsenergiesextractedfromMDsimulations.Theresultswerefurther strengthened by computing the solvation free energy by employing the free energy perturbation (FEP) approach. In this method, the free energy difference was computed byusingtheBennetAcceptanceRatio(BAR)method.Moreover,theradial distibutionfunctionswereanalyzedinordertogainmoreunderstandingofthe solution behavior at the molecular level. Dynamic aspect of the mixture behavior is inferredfromthecalculatedshearviscositywhichwascomputedbyusingnon-equilibrium molecular dynamics (NEMD) simulations. Contact: Ianatul_Khoiroh@nottingham.edu.my 126Hydration and Thermal effects on Structure and Dynamic Properties of Mono- and Guerbet Branched-chain -D-Maltosides: An Atomistic Simulation Study Vijayan ManickamAchari1, Richard A. Bryce2, Rauzah Hashim1 1Department of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia 2Pharmacy School, University of Manchester, Manchester, M13 9PT, UK Full atomistic molecular dynamics simulation method is used to study the hydrated bilayersmodelledbysingleandbranchedchainglycolipids,namelyMal-C12(12%wat),Mal-C12(23%wat),Mal-C12C8(R)(25%wat),Mal-C12C8(S)(25%wat), and Mal-C12C8(RS)(25%wat), in liquid crystalline L phase, in ordertounderstandtheirstructuralanddynamicalbehaviourssubjectedtothe variation in temperature, water concentration, chain branching, and chiral isomerism. The results show that the incremental of hydration level correspondingly increases the area per lipid due to the penetration of water molecules into the sugar headgroups. But the single chain glycosides, Mal-C12(12%wat) and Mal-C12(23%wat), show a different trend in the area per lipid values. The bimodal distribution of angle between the chains of lipid with the z-axis for Mal-C12(23%wat) shows that the chain tend to orient near to the headgroup region and its angular distribution of the sugar rings from the headgroup possiblyindicate that the non-reducing sugarring flip and protrude into the headgroup region. Looking the behaviour of chain and headgroup, we suggest the Mal-C12(23%wat) system may be begin to shift into a metastable phase where, thelipidsmaytrytoreorientthemselvesintodifferentassemblystructure. Additionally, our simulation show that the intermolecular hydrogen bonding (HB) for all the oxygen sites of both the sugar rings in maltose headgroup do not change much although the bilayers are under the effect of water concentration and temperature. But thewater-lipidHBisdependenttothehydrationconcentrationwhere,whenthe hydrationlevelincreases,thewater-lipidHBincreasestoo.Wefoundthenon-reducingsugarsfromallbilayersystemsrotatesfasterthanthereducingsugar, because the reducing sugar placed in between the alkyl chain and the non-reducing sugarwhichhasbeenhydratedwithwater.Nonetheless,thepresenceof intermolecular HB helps to increase the sugar rings' rotational diffusion. Finally we found the exocyclic groups from all glycosides rotate much quicker than the sugar ring itself and there is no chirality effect to the rotational diffusion. Meanwhile, the orderparameterisquitesensitivetothetemperatureandwaterconcentrationand there is a subtle effect of chirality on the bond order parameter of lipids, especially in the racemic mixture of bilayer. Contact: vjramana@gmail.com 127Laying the Foundations of a Non-Linear Adaptive Force Matching Algorithm: An Economic, Systematic, & ab initio DerivedRe-Parameterization of a Simple Water Model I-Shou Huang, Ming-Kang Tsai* Department of Chemistry, National Taiwan Normal University, Taipei 10677, Taiwan Empiricalpotentialmoleculardynamic(MD)simulationisthemosteconomic tool we have for large scale samplingas the scope of our interested system increases, using ab initio potential energy surface rapidly becomes cost prohibitive. However, the accuracy of empirical MD depends greatly upon its force field, and the making thereof has traditionally been more of an arcane art rather than a modern science. As a response to this, a recent methodology of force field generation has started to gain grounds, known as Force Matching. The method uses forces calculated from ab initio methods to fabricate a force field, thereby reproducing the high level theory results of quantum mechanics. Further developments in this methodology has greatly increased itsrobustnessandcostefficiency.OnenotableimprovementisAdaptiveForce Matching (AFM)[1], which cut cost in referential ab initio calculations by reducing its size and theory level, but introduces sampling, weighing and iterative processes to make up for the loss of efficacy. Ultimately AFM drastically reduces cost by moving towards linear scaling. Despite that, recent AFM experiments have been limited to parametricallylinearforcefields,whichhaveheavilyrestrictedapplications. Therefore, the present work attempts to extend the subject to non-linear potentials by re-parameterizing a simple point charge water model, which is nonlinear, via an in house-developed AFM algorithm. [1] Akin-Ojo O., Song Y., Wang F., J . Chem. Phys. 129, 064 108 (2008) Contact: mktsai@ntnu.edu.tw 128 High Speed Molecular Dynamics Simulations in Designing Ankyrin that Interact with E protein of Dengue Virus II Wei Lim Chong,1 Sharifuddin Md Zain1, Noorsaadah Abdul Rahman1, Rozana Othman1, Shatrah Othman1 and Vannajan Sanghiran Lee1 1Drug Design and Development Research Group, University of Malaya 50603 Lembah Pantai, Kuala Lumpur Malaysia Implementation of Graphical Processor Units (GPU) has accelerated the molecular dynamics simulationcompared to existing CPU system and is therefore employed to search for the protein inhibitors in targeting the dengue proteins. Domain III of the E protein has been targeted as it mediates the fusion between dengue virus (DENV) and hostcellmembrane[1].Anumberofreportsrecentlyhaveproposedankyrin moleculestosubstituteforantibody[2,3]astheyofferseveraladvantagesover antibody.Hence,potentialankyrinrepeatproteinthatcanrecogniseEproteinof DENV has been proposed and further designed from accelerated molecular dynamics simulations using PMEMD.CUDA under AMBER12 on GPU-enabled workstation. Ankyrin residues that interact with domainIIIwithin 5 are identified and those observed to have a positive interaction energy have been replaced by other amino acid. Bindingaffinityisenhancedwhenasparticacidisreplacedbyglutamicacidat residue 34 on ankyrin and resulted binding energy improved from -24.11 kcal/mol to -42.38 kcal/mol during 6-10 ns. A tighter binding mode between the designed ankyrin anddomainIII(wild-type)hasbeenobservedfromrootmeansquarefluctuation (RMSF) analysis. Besides, designed ankyrin is capable to bind better with