List of works - Yukio Kawashima

A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes

scientific article published on 31 January 2019

A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals: implementation for electronic excited states

scientific article published on 20 May 2011

A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid-arsenic acid anion and acetic acid-phosphoric acid anion clusters

article

A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states. I. Energy and gradients formulation and application to formaldehyde (1A2)

Ab Initio Path Integral Molecular Dynamics Study of the Nuclear Quantum Effect on Out-of-Plane Ring Deformation of Hydrogen Maleate Anion.

scientific article published on 20 December 2013

Ab initio path integral simulations for the fluoride ion-water clusters: competitive nuclear quantum effect between F(-)-water and water-water hydrogen bonds

scientific article published on 10 June 2013

Ab initio quantum mechanics/molecular mechanics method with periodic boundaries employing Ewald summation technique to electron-charge interaction: Treatment of the surface-dipole term

scientific article published on 01 March 2019

Accurate Prediction of Hyperfine Coupling Constants in Muoniated and Hydrogenated Ethyl Radicals: Ab Initio Path Integral Simulation Study with Density Functional Theory Method

scientific article published on 01 May 2014

Assessment of range-separated functionals in the presence of implicit solvent: Computation of oxidation energy, reduction energy, and orbital energy

scientific article published in April 2017

Correlation functional in screened-exchange density functional theory procedures.

scientific article published on 18 July 2017

From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes

scientific article published on 22 January 2016

Low-lying excited states of C120 and C151: a multireference perturbation theory study.

scientific article published on 4 November 2010

Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of base pairs.

scientific article published on 5 August 2013

Parallel Implementation of the Four-Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions

scientific article published on 18 March 2011

Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same-spin correlations

Photoionization-induced water migration in the hydrated trans-formanilide cluster cation revealed by gas-phase spectroscopy and ab initio molecular dynamics simulation

scientific article published on 05 April 2012

Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets.

scientific article published on 15 February 2017

Solvatochromism and preferential solvation of Brooker's merocyanine in water-methanol mixtures.

scientific article published on 31 July 2017

Solvent Dependence of Double Proton Transfer in the Formic Acid-Formamidine Complex: Path Integral Molecular Dynamics Investigation.

scientific article

Solvent effect on the absorption spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study

scientific article published in January 2011

The reHISS Three-Range Exchange Functional with an Optimal Variation of Hartree-Fock and Its Use in the reHISSB-D Density Functional Theory Method

scientific article published on 18 September 2018

Theoretical and experimental investigation on the electronic properties of the shuttlecock shaped and the double-decker structured metal phthalocyanines, MPc and M(Pc)2 (M = Sn and Pb)

scientific article published on 08 May 2012

Theoretical and experimental study on the excited states of the X-, α- and β-forms of lithium phthalocyanine

scientific article published on 08 February 2012

Theoretical study on the molecular structures of X-, α-, and β-types of lithium phthalocyanine dimer

scientific article published on 25 July 2011

Theoretical study on the stability of double-decker type metal phthalocyanines, M(Pc)2 and M(Pc)2(+) (M = Ti, Sn and Sc): a critical assessment on the performance of density functionals

scientific article published on 01 March 2015

Theoretical vibrational spectra of OH(-)(H2O)2: the effect of quantum distribution and vibrational coupling

scientific article published on 01 October 2015

Three-dimensional reference interaction site model self-consistent field study of the electronic structure of [Cr(H2O)6]3+ in aqueous solution

scientific article published on 16 August 2013

Toward the complete range separation of non-hybrid exchange-correlation functional.