4.7 Article

Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory

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。
Article Chemistry, Multidisciplinary

Dipole Preserving and Polarization Consistent Charges

Peng Zhang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Physical

On the Interfragment Exchange in the X-Pol Method

Alessandro Cembran et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Including Charge Penetration Effects in Molecular Modeling

Bo Wang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Current Status of the AMOEBA Polarizable Force Field

Jay W. Ponder et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

Article Chemistry, Physical

Polarizable Force Field for Protein with Charge Response Kernel

Miho Isegawa et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

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)

Article Chemistry, Physical

Origin and control of superlinear polarizability scaling in chemical potential equalization methods

G. Lee Warren et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Revised charge equilibration potential for liquid alkanes

Joseph E. Davis et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2008)

Article Chemistry, Physical

Split charge equilibration method with correct dissociation limits

Didier Mathieu

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes

Wangshen Xie et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

Article Chemistry, Physical

Design of a next generation force field: The X-POL potential

Wangshen Xie et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

Article Chemistry, Physical

Charge transfer interaction in the effective fragment potential method

Hui Li et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations

YR Mo et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2006)

Review Chemistry, Physical

Benchmark databases for nonbonded interactions and their use to test density functional theory

Y Zhao et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Article Chemistry, Physical

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)

Article Chemistry, Multidisciplinary

Development and testing of a general amber force field

JM Wang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Chemistry, Physical

Importance of van der Waals interactions in QM/MM Simulations

D Riccardi et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Review Chemistry, Multidisciplinary

Empirical force fields for biological macromolecules: Overview and issues

AD Mackerell

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Chemistry, Multidisciplinary

Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations

PY Ren et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)

Article Physics, Condensed Matter

Density functional approach to helium at finite temperature

T Biben et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2002)

Article Chemistry, Physical

The electronegativity equalization method I: Parametrization and validation for atomic charge calculations

P Bultinck et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2002)

Article Chemistry, Physical

The electronegativity equalization method II: Applicability of different atomic charge schemes

P Bultinck et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2002)

Article Chemistry, Physical

Charge transfer in small hydrogen bonded clusters

A van der Vaart et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Review Biochemistry & Molecular Biology

Polarizable force fields

TA Halgren et al.

CURRENT OPINION IN STRUCTURAL BIOLOGY (2001)

Article Chemistry, Physical

Evaluation of charge penetration between distributed multipolar expansions

MA Freitag et al.

JOURNAL OF CHEMICAL PHYSICS (2000)