Molecule-specific determination of atomic polarizabilities with the polarizable atomic multipole model

Atomic volumes and polarizabilities in density-functional theory

(2012) Felix O. Kannemann et al.   JOURNAL OF CHEMICAL PHYSICS

Condensed phase molecular dynamics using interpolated potential energy surfaces with application to the resolvation process of coumarin 153

(2011) Jae Woo Park et al.   JOURNAL OF CHEMICAL PHYSICS

The Accuracy of Density Functional Theory in the Description of Cation−π and π–Hydrogen Bond Interactions

(2011) Ana Rute Neves et al.   Journal of Chemical Theory and Computation

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

(2011) Pengyu Ren et al.   Journal of Chemical Theory and Computation

Conformational Dependence of Isotropic Polarizabilities

(2011) Pär Söderhjelm et al.   Journal of Chemical Theory and Computation

Development of Polarizable Models for Molecular Mechanical Calculations I: Parameterization of Atomic Polarizability

(2011) Junmei Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Development of force field parameters for oxyluciferin on its electronic ground and excited states

(2010) Chang-Ik Song et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The polarizable point dipoles method with electrostatic damping: Implementation on a model system

(2010) Jonàs Sala et al.   JOURNAL OF CHEMICAL PHYSICS

Multipole electrostatics in hydration free energy calculations

(2010) Yue Shi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Development of CHARMM Polarizable Force Field for Nucleic Acid Bases Based on the Classical Drude Oscillator Model

(2010) Christopher M. Baker et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dynamical Signature of Abasic Damage in DNA

(2010) Kristina E. Furse et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Improvement of the NEMO potential by inclusion of intramolecular polarization

(2009) Asbjørn Holt et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Effects of Long-Range Electrostatics on Time-Dependent Stokes Shift Calculations

(2009) Kristina E. Furse et al.   Journal of Chemical Theory and Computation

Performance of Quasi-Degenerate Scaled Opposite Spin Perturbation Corrections to Single Excitation Configuration Interaction for Excited State Structures and Excitation Energies with Application to the Stokes Shift of 9-Methyl-9,10-dihydro-9-silaphenanthrene

(2009) Young Min Rhee et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Polarization effects in molecular mechanical force fields

(2009) Piotr Cieplak et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications

(2009) Pedro E. M. Lopes et al.   THEORETICAL CHEMISTRY ACCOUNTS

Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction

(2008) David Casanova et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio based polarizable force field parametrization

(2008) Marco Masia   JOURNAL OF CHEMICAL PHYSICS

Accurate Molecular Polarizabilities Based on Continuum Electrostatics

(2008) Jean-François Truchon et al.   Journal of Chemical Theory and Computation

Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability

(2008) Asbjørn Holt et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator

(2008) Pedro E. M. Lopes et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Solvation Dynamics of Hoechst 33258 in Water:  An Equilibrium and Nonequilibrium Molecular Dynamics Study

(2008) Kristina E. Furse et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Dynamics of Water at DNA Interfaces: Computational Studies of Hoechst 33258 Bound to DNA

(2008) Kristina E. Furse et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY