相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Energy decomposition analysis of covalent bonds and intermolecular interactions
Peifeng Su et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
A Combined Charge and Energy Decomposition Scheme for Bond Analysis
Mariusz P. Mitoraj et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Comparison between optimized effective potential and Kohn-Sham methods
Andreas Hesselmann et al.
CHEMICAL PHYSICS LETTERS (2008)
Optimized effective potentials from arbitrary basis sets
Tim Heaton-Burgess et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Relation between exchange-only optimized potential and Kohn-Sham methods with finite basis sets, and effect of linearly dependent products of orbital basis functions
Andreas Goerling et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Fragment-Localized Kohn-Sham Orbitals via a Singles Configuration-interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis
Peter Reinhardt et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Intermolecular potentials
Anthony J. Stone
SCIENCE (2008)
Optimized effective potentials from electron densities in finite basis sets
Felipe A. Bulat et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Anisotropic, polarizable molecular mechanics studies of inter- and intramoecular interactions and ligand-macromolecule complexes. A bottom-up strategy
Nohad Gresh et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Configuration interaction based on constrained density functional theory: A multireference method
Qin Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations
Axel D. Becke et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Optimized effective potential method: Is it possible to obtain an accurate representation of the response function for finite orbital basis sets?
Christian Kollmar et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals
Rustarn Z. Khaliullin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
T. Thonhauser et al.
PHYSICAL REVIEW B (2007)
Block-localized wavefunction (BLW) method at the density functional theory (DFT) level
Yirong Mo et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Numerically stable optimized effective potential method with balanced Gaussian basis sets
Andreas Hesselmann et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Steric effect: A quantitative description from density functional theory
Shubin Liu
JOURNAL OF CHEMICAL PHYSICS (2007)
Optimized effective potentials in finite basis sets
Tim Heaton-Burgess et al.
PHYSICAL REVIEW LETTERS (2007)
How resonance assists hydrogen bonding interactions: An energy decomposition analysis
John Frederick Beck et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Extracting electron transfer coupling elements from constrained density functional theory
Qin Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Constrained density functional theory and its application in long-range electron transfer
Qin Wu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Optimized effective potentials yielding Hartree-Fock energies and densities
VN Staroverov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Towards a force field based on density fitting
JP Piquemal et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Advances in methods and algorithms in a modern quantum chemistry program package
Yihan Shao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Energy partitioning schemes
I. Mayer
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Natural energy decomposition analysis: Extension to density functional methods and analysis of cooperative effects in water clusters
ED Glendening
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations
AJ Misquitta et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Interacting quantum atoms:: A correlated energy decomposition scheme based on the Quantum Theory of Atoms in Molecules
MA Blanco et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Direct optimization method to study constrained systems within density-functional theory
Q Wu et al.
PHYSICAL REVIEW A (2005)
A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution
JP Piquemal et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Accurate description of van der Waals complexes by density functional theory including empirical corrections
S Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations
AV Morozov et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
An interaction energy decomposition approach for the supermolecule density functional theory calculations
SM Cybulski et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Polarizable atomic multipole water model for molecular mechanics simulation
PY Ren et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
A direct optimization method for calculating density functionals and exchange-correlation potentials from electron densities
Q Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Direct method for optimized effective potentials in density-functional theory
WT Yang et al.
PHYSICAL REVIEW LETTERS (2002)
Ab Initio and density functional theory study of the interaction in formamide and thioformamide dimers and trimers
EM Cabaleiro-Lago et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Empirical correction to density functional theory for van der Waals interactions
Q Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Strength of the N-H•••O=C and C-H•••O=C bonds in formamide and N-methylacetamide dimers
R Vargas et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
High performance computational chemistry:: An overview of NWChem a distributed parallel application
RA Kendall et al.
COMPUTER PHYSICS COMMUNICATIONS (2000)
Interaction energies of hydrogen-bonded formamide dimer, formamidine dimer, and selected DNA base pairs obtained with large basis sets of atomic orbitals
J Sponer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach
YR Mo et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Is the hydrogen bond in water dimer and ice covalent?
TK Ghanty et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)