Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory

Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities

(2012) Tomasz Janowski et al.   CHEMICAL PHYSICS LETTERS

An improvement in quantum mechanical description of solute-solvent interactions in condensed systems via the number-adaptive multiscale quantum mechanical/molecular mechanical-molecular dynamics method: Application to zwitterionic glycine in aqueous solution

(2012) Norio Takenaka et al.   JOURNAL OF CHEMICAL PHYSICS

Variational calculation of quantum mechanical/molecular mechanical free energy with electronic polarization of solvent

(2012) Hiroshi Nakano et al.   JOURNAL OF CHEMICAL PHYSICS

The Solvation Structure of Na+ and K+ in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations

(2012) Christopher N. Rowley et al.   Journal of Chemical Theory and Computation

The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water

(2011) Norio Takenaka et al.   CHEMICAL PHYSICS LETTERS

Paradynamics: An Effective and Reliable Model for Ab Initio QM/MM Free-Energy Calculations and Related Tasks

(2011) Nikolay V. Plotnikov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyond

(2011) Marcus Böckmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

QM/MM simulation of liquid water with an adaptive quantum region

(2011) Noam Bernstein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessing the accuracy of approximate treatments of ion hydration based on primitive quasichemical theory

(2010) Benoît Roux et al.   JOURNAL OF CHEMICAL PHYSICS

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Toward a Practical Method for Adaptive QM/MM Simulations

(2009) Rosa E. Bulo et al.   Journal of Chemical Theory and Computation

Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods

(2008) Hao Hu et al.   Annual Review of Physical Chemistry

Variational and perturbative formulations of quantum mechanical/molecular mechanical free energy with mean-field embedding and its analytical gradients

(2008) Takeshi Yamamoto   JOURNAL OF CHEMICAL PHYSICS

Accelerating QM/MM Free Energy Calculations:  Representing the Surroundings by an Updated Mean Charge Distribution

(2008) Edina Rosta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Progress inAb InitioQM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies†

(2008) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B