Development of a methodology to compute solvation free energies on the basis of the theory of energy representation for solutions represented with a polarizable force field

Simple and exact approach to the electronic polarization effect on the solvation free energy: Formulation for quantum-mechanical/ molecular-mechanical system and its applications to aqueous solutions

(2012) Hideaki Takahashi et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulation of liquid methanol. I. Molecular modeling including C–H vibration and fermi resonance

(2011) Vladimir V. Sokolov   JOURNAL OF CHEMICAL PHYSICS

Distribution-function approach to free energy computation

(2011) Shun Sakuraba et al.   JOURNAL OF CHEMICAL PHYSICS

End-point calculation of solvation free energy of amino-acid analogs by molecular theories of solution

(2010) Yasuhito Karino et al.   CHEMICAL PHYSICS LETTERS

Analysis of anisotropic local field in sum frequency generation spectroscopy with the charge response kernel water model

(2009) Tatsuya Ishiyama et al.   JOURNAL OF CHEMICAL PHYSICS

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

Free-energy analysis of the molecular binding into lipid membrane with the method of energy representation

(2008) Nobuyuki Matubayasi et al.   JOURNAL OF CHEMICAL PHYSICS

Investigation of the dominant hydration structures among the ionic species in aqueous solution: Novel quantum mechanics/molecular mechanics simulations combined with the theory of energy representation

(2008) Hideaki Takahashi et al.   JOURNAL OF CHEMICAL PHYSICS

Computation of the free energy change associated with one-electron reduction of coenzyme immersed in water: A novel approach within the framework of the quantum mechanical/molecular mechanical method combined with the theory of energy representation

(2008) Hideaki Takahashi et al.   JOURNAL OF CHEMICAL PHYSICS

Recent progress in theoretical analysis of vibrational sum frequency generation spectroscopy

(2008) Akihiro Morita et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS