Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory

Development of a Polarizable Force Field Using Multiple Fluctuating Charges per Atom

(2010) Dong-Xia Zhao et al.   Journal of Chemical Theory and Computation

Generalized X-Pol Theory and Charge Delocalization States

(2010) Jiali Gao et al.   Journal of Chemical Theory and Computation

Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using the AMOEBA Force Field

(2010) Johnny C. Wu et al.   Journal of Chemical Theory and Computation

Computational Mutation Scanning and Drug Resistance Mechanisms of HIV-1 Protease Inhibitors

(2010) Ge-Fei Hao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Single-Molecule Pulling Simulations Can Discern Active from Inactive Enzyme Inhibitors

(2010) Francesco Colizzi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational evidence that hyperconjugative interactions are not responsible for the anomeric effect

(2010) Yirong Mo   Nature Chemistry

Do salt bridges stabilize proteins? A continuum electrostatic analysis

(2010) Zachary S. Hendsch et al.   PROTEIN SCIENCE

Computational Design of an Enzyme Catalyst for a Stereoselective Bimolecular Diels-Alder Reaction

(2010) J. B. Siegel et al.   SCIENCE

How to properly compute the resonance energy within the ab initio valence bond theory: a response to the ZHJVL paper

(2010) Yirong Mo et al.   THEORETICAL CHEMISTRY ACCOUNTS

On the Relative Merits of Non-Orthogonal and Orthogonal Valence Bond Methods Illustrated on the Hydrogen Molecule

(2009) Jean-Paul Malrieu et al.   JOURNAL OF CHEMICAL EDUCATION

Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

(2009) J. S. Hummelshøj et al.   JOURNAL OF CHEMICAL PHYSICS

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable Simulations with Second-Order Interaction Model—Force Field and Software for Fast Polarizable Calculations: Parameters for Small Model Systems and Free Energy Calculations

(2009) George A. Kaminski et al.   Journal of Chemical Theory and Computation

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

(2009) Wangshen Xie et al.   Journal of Chemical Theory and Computation

Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

(2009) Alessandro Cembran et al.   Journal of Chemical Theory and Computation

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

The Resonance Energy of Benzene: A Revisit

(2009) Yirong Mo   JOURNAL OF PHYSICAL CHEMISTRY A

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

(2009) Oleg Borodin   JOURNAL OF PHYSICAL CHEMISTRY B

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

(2008) Rustam Z. Khaliullin et al.   JOURNAL OF CHEMICAL PHYSICS

Fragment-Localized Kohn−Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis†

(2008) Peter Reinhardt et al.   Journal of Chemical Theory and Computation

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane

(2008) Rosendo Valero et al.   Journal of Chemical Theory and Computation

An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions as Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane

(2008) Lingchun Song et al.   Journal of Chemical Theory and Computation

An efficient algorithm for energy gradients and orbital optimization in valence bond theory

(2008) Lingchun Song et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Toward Understanding the Nature of Internal Rotation Barriers with a New Energy Partition Scheme: Ethane andn-Butane

(2008) Shubin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bond Orbitals from Chemical Valence Theory

(2008) Artur Michalak et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory†

(2008) Lingchun Song et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Catalytic Mechanism and Performance of Computationally Designed Enzymes for Kemp Elimination

(2008) Anastassia N. Alexandrova et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

BLOCK-LOCALIZED WAVEFUNCTION ENERGY DECOMPOSITION (BLW-ED) ANALYSIS OF σ/π INTERACTIONS IN METAL-CARBONYL BONDING

(2008) KAZUHITO NAKASHIMA et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

De Novo Computational Design of Retro-Aldol Enzymes

(2008) L. Jiang et al.   SCIENCE