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检索条件"主题词=Localized Wannier Functions"
8 条 记 录,以下是1-10 订阅
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Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit
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JOURNAL OF CHEMICAL PHYSICS 2007年 第16期126卷 164501,1-16页
作者: Lee, Hee-Seung Tuckerman, Mark E. NYU Dept Chem New York NY 10003 USA NYU Courant Inst Math Sci New York NY 10003 USA
Dynamical properties of liquid water were studied using Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)] ab initio molecular dynamics (AIMD) simulations within the Kohn-Sham (KS) density functional theory employing t... 详细信息
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Molecular properties investigation of a substituted aromatic Mannich base: Dynamic and static models
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JOURNAL OF CHEMICAL INFORMATION AND MODELING 2007年 第3期47卷 818-831页
作者: Jezierska, Aneta Panek, Jaroslaw J. Filarowski, Aleksander Univ Wroclaw Inst Chem PL-50383 Wroclaw Poland
An analysis of the hydrogen bridge of a Mannich base-type compound [ 3,5,6-trimethyl-2( N,N-dimethylaminomethyl) phenol, TMM] was performed according to the Car-Parrinello molecular dynamics (CPMD) scheme. A classical... 详细信息
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The vibrational frequencies of forsterite Mg2SiO4:: an all-electron ab initio study with the CRYSTAL code
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PHYSICS AND CHEMISTRY OF MINERALS 2006年 第6期33卷 383-393页
作者: Noel, Y. Catti, M. D'Arco, Ph. Dovesi, R. Univ Turin IFM Dipartimento Chim I-10125 Turin Italy Univ Paris 06 UMR 7160 Lab PMMP F-75005 Paris France CNRS UMR 7160 Lab PMMP F-75005 Paris France Univ Milano Bicocca Dipartimento Sci Mat I-20125 Milan Italy Ctr Excellence NIS I-10125 Turin Italy
The vibrational spectrum of Mg2SiO4 olivine was calculated at the Gamma point by using the periodic ab initio CRYSTAL program. An all electron localized Gaussian-type basis set and the B3LYP Hamiltonian were employed.... 详细信息
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Interatomic surfaces in condensed systems: A quantum-classical analysis
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INTERNATIONAL JOURNAL OF MODERN PHYSICS B 2000年 第7期14卷 771-781页
作者: Delle Site, L Queens Univ Belfast Sch Math & Phys Atomist Simulat Grp Belfast BT7 1NN Antrim North Ireland Queens Univ Belfast Sch Math & Phys Irish Ctr Colloid Sci Belfast BT7 1NN Antrim North Ireland
We analyze the concept of interatomic surface in condensed systems whose properties are calculated with an ab initio approach. Two different criteria for defining such a surface are considered: a classical criterion k... 详细信息
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Mechanism of the ethylene polymerization at very high pressure
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JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2008年 第4期4卷 646-651页
作者: Mugnai, Martina Pagliai, Marco Cardini, Gianni Schettino, Vincenzo Univ Florence Dipartimento Chim Lab Spettroscopia Mol Sesto Fiorentino Italy European Lab Nonlinear Spect LENS Sesto Fiorentino Italy
The reaction of ethylene in condensed phases under high pressure has been investigated by ab initio molecular dynamics. Both disordered and crystalline samples have been simulated, and some insights on the reaction me... 详细信息
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The construction and application of a fully flexible computer simulation model for lithium oxide
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JOURNAL OF PHYSICS-CONDENSED MATTER 2004年 第27期16卷 S2795-S2810页
作者: Wilson, M Jahn, S Madden, PA UCL Dept Chem London WC1H 0AJ England Univ Oxford Phys & Theoret Chem Lab Oxford OX1 3QZ England
An aspherical ion model (AIM) is constructed for lithium oxide, Li(2)O. The model incorporates both many-body polarization and short-range ion distortion effects. A procedure for extracting the required model paramete... 详细信息
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Ab initio based polarizable force field parametrization
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JOURNAL OF CHEMICAL PHYSICS 2008年 第18期128卷 184107-1-184107-4页
作者: Masia, Marco Univ Sassari Dipartimento Chim I-07100 Sassari Italy INSTM Unita Ric Sassari I-07100 Sassari Italy
Experimental and simulation studies of anion-water systems have pointed out the importance of molecular polarization for many phenomena ranging from hydrogen-bond dynamics to water interfaces structure. The study of s... 详细信息
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Electromechanical Properties of One Dimensinal Carbon Chains
Electromechanical Properties of One Dimensinal Carbon Chains
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IEEE International Conference on Nano/Molecular Medicine and Engineering
作者: Zeina Salman Arun Nair Steve Tung Microelectronics and Photonics Graduate Program University of Arkansas Fayetteville Arkansas 72701 USA Department of Mechanical Engineering University of Arkansas Fayetteville Arkansas 72701 USA
Carbon based nanostructures such as graphene and carbon nanotubes have received widespread attention due to their unique mechanical and electronic properties. This paper describes a quantum mechanics based study of th... 详细信息
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