The top documents tagged [dft calculations]

Molecular Dynamics modelling of mixed layer formation K. Nordlund, C. Björkas, N. Juslin, K. Vörtler Accelerator Laboratory, University of Helsinki P
Documents Molecular Dynamics modelling of mixed layer formation K. Nordlund, C. Björkas, N. Juslin, K. Vörtler Accelerator Laboratory, University of Helsinki P

213 views

Computational Physics (Lecture 24) PHY4370. DFT calculations in action: Strain Tuned Doping and Defects
Documents Computational Physics (Lecture 24) PHY4370. DFT calculations in action: Strain Tuned Doping and Defects

225 views

Electronic transport properties of nano-scale Si films: an ab initio study Jesse Maassen, Youqi Ke, Ferdows Zahid and Hong Guo Department of Physics, McGill
Documents Electronic transport properties of nano-scale Si films: an ab initio study Jesse Maassen, Youqi Ke, Ferdows Zahid and Hong Guo Department of Physics, McGill

216 views

Evaluation AERES March 16 th 2010 iBiTec-S Institut de Biologie et de Technologie de Saclay 480 personnes iBiTec-S Pharmacology & Immunoanalysis Dept
Documents Evaluation AERES March 16 th 2010 iBiTec-S Institut de Biologie et de Technologie de Saclay 480 personnes iBiTec-S Pharmacology & Immunoanalysis Dept

103 views

De-en Jiang and Sheng Dai- Spin states of zigzag-edged Möbius graphene nanoribbons from first principles
Documents De-en Jiang and Sheng Dai- Spin states of zigzag-edged Möbius graphene nanoribbons from first principles

30 views

c3cc49440c
Documents c3cc49440c

213 views

AOMix Manual
Documents AOMix Manual

28 views

Workshop on Dispersion Interactions and DFT August 1-3, 2012 Dr. James Parker Program Manager, Molecular Structure and Dynamics Chemical Sciences Division
Documents Workshop on Dispersion Interactions and DFT August 1-3, 2012 Dr. James Parker Program Manager, Molecular Structure and Dynamics Chemical Sciences Division

213 views

Innovation in Material Science and Technology Cooperation with KIST Gian-Luca Bona,
Documents Innovation in Material Science and Technology Cooperation with KIST Gian-Luca Bona,

218 views

Breaking the Symmetry in Methyl Radical: High resolution IR spectroscopy of CH 2 D Melanie Roberts Department of Chemistry and Biochemistry, JILA University
Documents Breaking the Symmetry in Methyl Radical: High resolution IR spectroscopy of CH 2 D Melanie Roberts Department of Chemistry and Biochemistry, JILA University

218 views

Fixed-Point Optimization of Atoms & Density in DFT L. D. Marks Department of Mat. Sci. & Eng. Northwestern University J. Chem. Theory Comput, DOI: 10.1021/ct4001685
Documents Fixed-Point Optimization of Atoms & Density in DFT L. D. Marks Department of Mat. Sci. & Eng. Northwestern University J. Chem. Theory Comput, DOI: 10.1021/ct4001685

216 views

Nate Leonard. Pore Size Distribution of various carbon precursors and the associated catalysts modeled from DFT calculations based on nitrogen adsorption
Documents Nate Leonard. Pore Size Distribution of various carbon precursors and the associated catalysts modeled from DFT calculations based on nitrogen adsorption

217 views