Hartree

Results: 165



#Item
61Computational chemistry / Quantum chemistry / Atomic physics / Density functional theory / Hybrid functional / Hartree–Fock method / Basis set / Ab initio quantum chemistry methods / Electronic correlation / Chemistry / Physics / Theoretical chemistry

JOURNAL OF CHEMICAL PHYSICS VOLUME 121, NUMBER[removed]OCTOBER 2004

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Source URL: yangtze.hku.hk

Language: English - Date: 2010-12-19 08:35:06
62Density 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

Copyright © 2006 American Scientific Publishers All rights reserved Printed in the United States of America Journal of Computational and Theoretical Nanoscience

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Source URL: yangtze.hku.hk

Language: English - Date: 2010-12-19 08:35:06
63Science / Computational chemistry / Theoretical chemistry / Quantum mechanics / Polarization / Circular dichroism / Hartree–Fock method / Hamiltonian / Chemistry / Physics / Quantum chemistry

Chemical Physics[removed]–189 www.elsevier.com/locate/chemphys Localized-density-matrix calculation of circular dichroism spectrum of optically active molecule WanZhen Liang 1, Satoshi Yokojima 2, GuanHua Chen *

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Source URL: yangtze.hku.hk

Language: English - Date: 2010-12-19 08:35:05
64Theoretical chemistry / Computational chemistry / Computational physics / Atomic physics / Time-dependent density functional theory / Hartree–Fock method / Density functional theory / Molecular dynamics / Matrix / Chemistry / Physics / Quantum chemistry

THE JOURNAL OF CHEMICAL PHYSICS 135, [removed]Time-dependent density functional theory based Ehrenfest dynamics Fan Wang,1,2 Chi Yung Yam,2 LiHong Hu,2,3 and GuanHua Chen2,a) 1

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Source URL: yangtze.hku.hk

Language: English - Date: 2011-11-17 00:30:44
65Theoretical chemistry / Basis set / Hartree–Fock method / Tight binding / Atomic orbital / Molecular orbital / Molecular dynamics / Conjugated system / Force field / Chemistry / Quantum chemistry / Computational chemistry

THE JOURNAL OF CHEMICAL PHYSICS 128, 234108 共2008兲 The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field Wangshen Xie, Lingchun Song, Donald

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Source URL: www.dtc.umn.edu

Language: English - Date: 2012-08-16 12:29:06
66Molecular modelling / Austin Model 1 / Molecular dynamics / Force field / Fragment molecular orbital / QM/MM / Hartree–Fock method / Mulliken population analysis / NDDO / Chemistry / Computational chemistry / Quantum chemistry

ohio2/yjp-yjp/yjp-yjp/yjp99907/yjp5958d07z xppws 23:ver[removed]:10 Msc: jp-2008-04512f TEID: kbg00 BATID: jp10c111 J. Phys. Chem. B XXXX, xxx, [removed]

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Source URL: www.dtc.umn.edu

Language: English - Date: 2012-08-16 12:29:06
67Numerical linear algebra / Computational chemistry / Computational physics / DIIS / Hartree–Fock method / Matrix / Chemistry / Quantum chemistry / Physics

THE JOURNAL OF CHEMICAL PHYSICS 134, [removed]Communication: Linear-expansion shooting techniques for accelerating self-consistent field convergence Yan Alexander Wang,1,a) Chi Yung Yam,2 Ya Kun Chen,1 and GuanHua

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Source URL: yangtze.hku.hk

Language: English - Date: 2011-08-31 09:27:57
68Bohr magneton / Nuclear magneton / Avogadro constant / Planck constant / Electron rest mass / Gas constant / Bohr radius / Hartree / Dimensionless physical constant / Physical constants / Physics / Measurement

Fundamental Constants 1999 quantity symbol _____________

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Source URL: old.iupac.org

Language: English - Date: 2000-09-09 22:52:53
69Quantum mechanics / Computational chemistry / Theoretical chemistry / Atomic physics / Hartree–Fock method / Density functional theory / Slater determinant / Schrödinger equation / Propagator / Physics / Chemistry / Quantum chemistry

PhiSX: The electronic structure of matter

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Source URL: orion.pt.tu-clausthal.de

Language: English - Date: 2013-10-06 18:37:21
70Quantum chemistry / Molecular physics / State functions / Units of energy / Properties of water / Thermodynamic temperature / Electron / Hartree / Temperature / Chemistry / Physics / Atomic physics

Earth/matriX Science Today Physical and Chemical Constants: The Significance of the 1.36c | 1.366c Fractal Units for the Electron in an Atom Charles William Johnson Extract

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Source URL: www.earthmatrix.com

Language: English - Date: 2012-08-13 18:45:41
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