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Computational and Theoretical Chemistry
Results: 190

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51	THE UNIVERSITY OF HONG KONG Department of Chemistry, Physics and Strategic Theme on Computational Sciences JOINT SEMINAR Pragmatic Approaches in Time-dependent Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2009-11-30 04:30:27 Quantum chemistry Computational physics Density functional theory Computational chemistry Theoretical chemistry Time-dependent density functional theory Quantum dot Chemistry Physics Quantum mechanics
52	Article pubs.acs.org/JPCA Alternative Approach to Chemical Accuracy: A Neural NetworksBased First-Principles Method for Heat of Formation of Molecules Made of H, C, N, O, F, S, and Cl Jian Sun,,† Jiang Wu,† Tao Song Add to Reading List Source URL: yangtze.hku.hk Language: English* - Date: 2015-04-21 18:39:08 Bond-dissociation energy Theoretical chemistry Computational chemistry Hybrid functional
53	Chemical Physics Letters–321 www.elsevier.com/locate/cplett Linear regression correction to ﬁrst principle theoretical calculations – Improved descriptors and enlarged training set Xue-Mei Duan a, Zh Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:07 Theoretical chemistry Chemical bonding Computational chemistry Atomic physics Hybrid functional Density functional theory Electronic correlation Basis set Resonance Chemistry Physics Quantum chemistry
54	Copyright © 2006 American Scientiﬁc Publishers All rights reserved Printed in the United States of America Journal of Computational and Theoretical Nanoscience Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:06 Density functional theory Computational chemistry Computational physics Quantum chemistry Theoretical chemistry Hybrid functional Hartree–Fock method Time-dependent density functional theory Crystal Chemistry Physics Quantum mechanics
55	THE JOURNAL OF CHEMICAL PHYSICS 133, s2010d Time-dependent density functional theory for quantum transport Xiao Zheng,1,2 GuanHua Chen,2,3,4,a! Yan Mo,1,2,5 SiuKong Koo,2 Heng Tian,2 ChiYung Yam,2 and YiJing Yan1 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:07 Computational physics Computational chemistry Density functional theory Quantum chemistry Theoretical chemistry Time-dependent density functional theory Electronic band structure Types of radio emissions ABO blood group system Chemistry Physics Science
56	Early Experiences Scaling VMD Molecular Visualization and Analysis Jobs on Blue Waters John E. Stone, Barry Isralewitz, Klaus Schulten Theoretical and Computational Biophysics Group Beckman Institute for Advanced Science Add to Reading List Source URL: www.ks.uiuc.edu Language: English - Date: 2013-10-18 12:01:40 Visual Molecular Dynamics Molecular modelling NAMD Computational chemistry Beckman Institute University of Illinois at Urbana–Champaign Urbana Illinois Molecular dynamics Bioinformatics Science Champaign County Illinois Application software
57	PhD Project in Chemistry Department of Chemistry, University of York, Heslington, York, YO10 5DD, UK Project Title: Applications of Spin-Coupled Valence Bond Theory to Chemical Structure and Reactivity Supervisor Name: D Add to Reading List Source URL: www.york.ac.uk Language: English - Date: 2015-03-03 06:02:59 Chemical bonding Quantum chemistry Modern valence bond theory Valence bond theory Chemical bond Ab initio quantum chemistry methods Reactivity GAMESS ACES Chemistry Computational chemistry Theoretical chemistry
58	Time-dependent density functional theory quantum transport simulation in nonorthogonal basis Yan Ho Kwok, Hang Xie, Chi Yung Yam, Xiao Zheng, and Guan Hua Chen Citation: The Journal of Chemical Physics 139, ) Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2015-04-21 18:39:08 Density functional theory Quantum chemistry Theoretical chemistry Time-dependent density functional theory Chemistry Physics Computational chemistry
59	The well-tempered ensemble Prof. Michele Parrinello ETH Zürich, Department of Chemistry and Applied Biosciences, Computational Science, USI-Campus, Via Giuseppe Buffi 13, 6900 Lugano, Switzerland In order to alleviate t Add to Reading List Source URL: www.iccs-meeting.org Language: English - Date: 2014-05-21 12:06:50 Science Computational chemistry Metadynamics Theoretical chemistry Canonical ensemble Michele Parrinello Statistical ensemble Parallel tempering Partition function Molecular dynamics Chemistry Physics
60	Fighting HIV with GPU-Accelerated Petascale Computing John E. Stone Theoretical and Computational Biophysics Group Beckman Institute for Advanced Science and Technology Add to Reading List Source URL: www.ks.uiuc.edu Language: English Computer hardware GPGPU Video cards Molecular modelling NAMD Computational chemistry CUDA Beckman Institute University of Illinois at Urbana–Champaign Graphics hardware Computing Science

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