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(J,) G)scienide2.uwaterloo.ca/~nooijen/website_new_20_10... · w< (a ^ c,\ c(-z.v +L a f' C 1 at ^rf u./' .r'U dt c,(J /:- r.L' ,--,.. u /-S ,'* u ^'/)ry-, i -l f\./ 1, t" c ,lr
Orbital invariant single-reference coupled electron pair ...scienide2.uwaterloo.ca/~rleroy/Pubn/06THEOCHEM_Marcel.pdf · coupled cluster methods that work on massively parallel computers,
Internally Contracted Multireference Coupled Cluster ...scienide2.uwaterloo.ca/~nooijen/website/research/MRCC.pdf · Internally Contracted Multireference Coupled Cluster Theory. Computer
Nonadiabatic Eigenvalues and Adiabatic Matrix Elements for all …scienide2.uwaterloo.ca/~rleroy/Pubn/87JMS-SchwartzH2.pdf · 2005. 8. 5. · JOURNAL OF MOLECULAR SPECI-ROSCOPY 121,420-439
1 Computer Experiment* 9: Computational*NMR* and*ESR ...scienide2.uwaterloo.ca/~nooijen/Chem-440-computational/ORCA_labs_9_NMR_ESR.pdf1 Computer Experiment* 9: Computational*NMR* and*ESR*
Chapter(7a:ChemicalKinetics…scienide2.uwaterloo.ca/.../Ch_7_chemical_kinetics_general.pdf · Chemical’Kinetics’ ... all’reactions’arereversiblein’principle.’This’is’how’oneobtains’chemical’equilibrium.’Let’me
On the analytical representation of free energy profiles ...scienide2.uwaterloo.ca/~rleroy/Pubn/13JCP_Yalina.pdf · Yalina Tritzant-Martinez,1,2 Tao Zeng, 2Aron Broom, Elizabeth
Tunneling Model for Hydrogen Abstraction Reactions in Low ...scienide2.uwaterloo.ca/~rleroy/Pubn/80JACS-acetonitrile.pdf · 2326 Journal of the American Chemical Society 1 102:7
Winter’2014’ Chem%350:%Statistical%Mechanics%and%Chemical ...scienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem350... · Winter’2014’Chem%350:%Statistical%Mechanics%and%Chemical%Kinetics
Analytic Morse/long-range potential energy surfaces …scienide2.uwaterloo.ca/~rleroy/Pubn/10JCP_CO2-H2pes.pdfAnalytic Morse/long-range potential energy surfaces and predicted infrared
First Principles Simulations of Vibrationally Resolved …scienide2.uwaterloo.ca/.../vibron/VC/prateek_thesis.pdf · 2012-08-14 · c Prateek Goel 2012. I hereby declare that I am
scienide2.uwaterloo.cascienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem350... · per minute before decomposition, ... If the reaction is one-half order with respect to A,
1 ComputerExperiment*12:ElectronCorrelation*in*the*Helium ...scienide2.uwaterloo.ca/~nooijen/Chem-440... · 1 ComputerExperiment*12:ElectronCorrelation*in*the*Helium* Atom* 1.1 *Background*
Periodicity of the Oscillatory Dependence of Diatomic ...scienide2.uwaterloo.ca/~rleroy/Pubn/75CJP-VrscayFCF.pdf · Periodicity of the Oscillatory J Dependence of Diatomic Molecule
Chem%350:%Statistical%Mechanics…scienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem350... · Winter’2014’Chem%350:%Statistical%Mechanics%and%Chemical%Kinetics’ Chapter’6:’Adiabatic’ReactionDynamics’andTransitionState’Theory’71’
ρ () Tdv$$$$scienide2.uwaterloo.ca/~nooijen/Chem356/Chem+356+pdf/Ch_1.pdf · Fall$2014$Chem%356:%Introductory%Quantum%Mechanics$ $8$ $!! Chapter$1$–$Early$Quantum$Phenomena$.....$8$
Near-Dissociation Expansion Representation of Large ...scienide2.uwaterloo.ca/~rleroy/Pubn/85JMS-Tromp_I2.pdf · Near-Dissociation Expansion Representation of Large Spectroscopic
1 Computer Experiment* 15: Computational Coordination ...scienide2.uwaterloo.ca/~nooijen/Chem-440-computational/ORCA_labs... · oriented$modifications$are$known$collectively$as$“ligand$field$theory”$but$we$will$
CONTINUUM INTENSITIES A COMPUTER PROGRAM FOR …scienide2.uwaterloo.ca/~rleroy/Pubn/89CPC-BCONT.pdf · R.J. Le Roy /Bound-~continuum intensities 3.85 during execution. The structure
Chapter2–!IntrotoMathTechniquesfor!Quantum…scienide2.uwaterloo.ca/~nooijen/Chem356/Chem+356+pdf/Ch_2.pdf · Considerproblem$of$vibrating$string$(eg.$guitar,$violin)$ $ $ $
DeterminingEquilibriumStructures and PotentialEnergy ...scienide2.uwaterloo.ca/~rleroy/Pubn/11Demaison-Chapt6.pdf · accurate potential energy functions spanning the whole potential
Chapter7b–!ElectronSpinand!Spin4Orbit!Coupling!scienide2.uwaterloo.ca/~nooijen/Chem356/Chem+356+pdf/Ch_7b.pdf · Winter’2013’Chem%356:%Introductory%Quantum%Mechanics’ ’
Chapter5–!Vibrational!Motion!scienide2.uwaterloo.ca/~nooijen/Chem356/Chem+356+pdf/Ch_5.pdfN All$excitedstates$using$operator$technique$ ... Using$this$form$of$the$Hamiltonian$and$the$commutation$relations$we$can$derive$the$eigenvalues$and$
High Accuracy Local Correlation Methods: Computer Aided ...scienide2.uwaterloo.ca/~nooijen/website/research/LOCAL.pdf · Relativistic Douglas-Kroll and 4-component Fock-Dirac in UTchem
Chapter 13 Cholesky decomposition techniques in electronic ...scienide2.uwaterloo.ca/.../Cholesky_electronic_structure.pdf · Chapter 13 Cholesky decomposition techniques in electronic
Infrared signatures for isomerization and melting in ...scienide2.uwaterloo.ca/~rleroy/Pubn/91JCP-IRsignature.pdf · Infrared signatures for isomerization and melting in inhomogeneous
Molecular Physics in China Constructing high-accuracy ...scienide2.uwaterloo.ca/~rleroy/Pubn/18MolP_Hui.pdf · chemistry [1], mechanochemistry [2] and life sciences. Although intramolecular
Reexamination of the I2 Spectrum near the B(311&,) State ...scienide2.uwaterloo.ca/~rleroy/Pubn/83JMS_re-exam-I2B.pdf · JOURNAL OF MOLECULAR SPECTROSCOPY lm,82-94 (1983) Reexamination
An efficient new method for calculating eigenvalues and ...scienide2.uwaterloo.ca/~rleroy/Pubn/93JCP-SleeISE.pdf · An efficient new method for calculating eigenvalues and spectra
University of Waterloo - Chapter 7b – Electron Spin …scienide2.uwaterloo.ca/~nooijen/Chem356/Chem+356… · Web viewChem 356: Introductory Quantum Mechanics 96 Chapter 7b –