相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Development of kinetic energy density functional using response function defined on the energy coordinate
Hideaki Takahashi
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2022)
Large-Scale Parallel Implementation of Hartree-Fock Exchange Energy on Real-Space Grids Using 3D-Parallel Fast Fourier Transform
Hideaki Takahashi et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)
Development of static correlation functional using electron distribution on the energy coordinate
Hideaki Takahashi
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2020)
Role of the Photosystem II as an Environment in the Oxidation Free Energy of the Mn Cluster from S1 to S2
Hideaki Takahashi et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2019)
Orbital-free density functional theory correctly models quantum dots when asymptotics, nonlocality, and nonhomogeneity are accounted for
Wenhui Mi et al.
PHYSICAL REVIEW B (2019)
Nonlocal kinetic energy functionals by functional integration
Wenhui Mi et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Orbital-free density functional theory for materials research
William C. Witt et al.
JOURNAL OF MATERIALS RESEARCH (2018)
Density-functional theory based on the electron distribution on the energy coordinate
Hideaki Takahashi
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2018)
Drastic Compensation of Electronic and Solvation Effects on ATP Hydrolysis Revealed through Large-Scale QM/MM Simulations Combined with a Theory of Solutions
Hideaki Takahashi et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2017)
Why is Benzene Soluble in Water? Role of OH/π Interaction in Solvation
Hideaki Takahashi et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Computation of the free energy due to electron density fluctuation of a solute in solution: A QM/MM method with perturbation approach combined with a theory of solutions
Daiki Suzuoka et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Can orbital-free density functional theory simulate molecules?
Junchao Xia et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials
Junchao Xia et al.
PHYSICAL REVIEW B (2012)
Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations
Linda Hung et al.
COMPUTER PHYSICS COMMUNICATIONS (2010)
Nonlocal orbital-free kinetic energy density functional for semiconductors
Chen Huang et al.
PHYSICAL REVIEW B (2010)
Accurate simulations of metals at the mesoscale: Explicit treatment of 1 million atoms with quantum mechanics
Linda Hung et al.
CHEMICAL PHYSICS LETTERS (2009)
A novel quantum mechanical/molecular mechanical approach to the free energy calculation for isomerization of glycine in aqueous solution
H Takahashi et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Quantum mechanical continuum solvation models
J Tomasi et al.
CHEMICAL REVIEWS (2005)
First principles local pseudopotential for silver: Towards orbital-free density-functional theory for transition metals
BJ Zhou et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
A quantum chemical approach to the free energy calculations in condensed systems: The QM/MM method combined with the theory of energy representation
H Takahashi et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Quantum mechanical/molecular mechanical studies of a novel reaction catalyzed by proton transfers in ambient and supercritical states of water
H Takahashi et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
A hybrid QM/MM method employing real space grids for QM water in the TIP4P water solvents
H Takahashi et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
Real space ab initio molecular dynamics simulations for the reactions of OH radical/OH anion with formaldehyde
H Takahashi et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)