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。Dipole Preserving and Polarization Consistent Charges
Peng Zhang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential
Hannah R. Leverentz et al.
THEORETICAL CHEMISTRY ACCOUNTS (2011)
A wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids
Hiroshi Nakano et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
On the Interfragment Exchange in the X-Pol Method
Alessandro Cembran et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Including Charge Penetration Effects in Molecular Modeling
Bo Wang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Current Status of the AMOEBA Polarizable Force Field
Jay W. Ponder et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Nonmetallic electronegativity equalization and point-dipole interaction model including exchange interactions for molecular dipole moments and polarizabilities
Hans S. Smalo et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Polarizable Force Field for Protein with Charge Response Kernel
Miho Isegawa et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Explicit Polarization (X-Pol) Potential Using ab Initio Molecular Orbital Theory and Density Functional Theory
Lingchun Song et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Finite-temperature density functional calculation with polarizable continuum model in electrochemical environment
Kazuya Shiratori et al.
CHEMICAL PHYSICS LETTERS (2008)
Origin and control of superlinear polarizability scaling in chemical potential equalization methods
G. Lee Warren et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field
Wangshen Xie et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Revised charge equilibration potential for liquid alkanes
Joseph E. Davis et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Split charge equilibration method with correct dissociation limits
Didier Mathieu
JOURNAL OF CHEMICAL PHYSICS (2007)
Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes
Wangshen Xie et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Design of a next generation force field: The X-POL potential
Wangshen Xie et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
QTPIE:: Charge transfer with polarization current equalization.: A fluctuating charge model with correct asymptotics
Jiahao Chen et al.
CHEMICAL PHYSICS LETTERS (2007)
Atomic level anisotropy in the electrostatic modeling of lone pairs for a polarizable force field based on the classical Drude oscillator
Edward Harder et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Charge transfer interaction in the effective fragment potential method
Hui Li et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations
YR Mo et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Benchmark databases for nonbonded interactions and their use to test density functional theory
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Determination of electrostatic parameters for a polarizable force field based on the classical Drude oscillator
VM Anisimov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
CHARMM fluctuating charge force field for proteins: II - Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model
S Patel et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Development and testing of a general amber force field
JM Wang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Importance of van der Waals interactions in QM/MM Simulations
D Riccardi et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Empirical force fields for biological macromolecules: Overview and issues
AD Mackerell
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
The intermolecular interaction in the charge-transfer complexes between amines and halogens: A theoretical characterization of the trends in halogen bonding
A Karpfen
THEORETICAL CHEMISTRY ACCOUNTS (2003)
Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations
PY Ren et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Development of a polarizable force field for proteins via ab initio quantum chemistry:: First generation model and gas phase tests
GA Kaminski et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
A transferable polarizable electrostatic force field for molecular mechanics based on the chemical potential equalization principle
R Chelli et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Density functional approach to helium at finite temperature
T Biben et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2002)
The electronegativity equalization method I: Parametrization and validation for atomic charge calculations
P Bultinck et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
The electronegativity equalization method II: Applicability of different atomic charge schemes
P Bultinck et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Charge transfer in small hydrogen bonded clusters
A van der Vaart et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Polarizable force fields
TA Halgren et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2001)
Classical fluctuating charge theories:: The maximum entropy valence bond formalism and relationships to previous models
J Morales et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry
MS Gordon et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach
YR Mo et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Evaluation of charge penetration between distributed multipolar expansions
MA Freitag et al.
JOURNAL OF CHEMICAL PHYSICS (2000)