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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
Molecular Dynamics modelling of mixed layer formation K. Nordlund, C. Björkas, N. Juslin, K. Vörtler Accelerator Laboratory, University of Helsinki P
214 views
Computational Physics (Lecture 24) PHY4370. DFT calculations in action: Strain Tuned Doping and Defects
Computational Physics (Lecture 24) PHY4370. DFT calculations in action: Strain Tuned Doping and Defects
227 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
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
Evaluation AERES March 16 th 2010 iBiTec-S Institut de Biologie et de Technologie de Saclay 480 personnes iBiTec-S Pharmacology & Immunoanalysis Dept
105 views
De-en Jiang and Sheng Dai- Spin states of zigzag-edged Möbius graphene nanoribbons from first principles
De-en Jiang and Sheng Dai- Spin states of zigzag-edged Möbius graphene nanoribbons from first principles
32 views
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213 views
AOMix Manual
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
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,
Innovation in Material Science and Technology Cooperation with KIST Gian-Luca Bona,
219 views
Breaking the Symmetry in Methyl Radical: High resolution IR spectroscopy of CH 2 D Melanie Roberts Department of Chemistry and Biochemistry, JILA University
Breaking the Symmetry in Methyl Radical: High resolution IR spectroscopy of CH 2 D Melanie Roberts Department of Chemistry and Biochemistry, JILA University
220 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
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
218 views
Nate Leonard. Pore Size Distribution of various carbon precursors and the associated catalysts modeled from DFT calculations based on nitrogen adsorption
Nate Leonard. Pore Size Distribution of various carbon precursors and the associated catalysts modeled from DFT calculations based on nitrogen adsorption
219 views