Lista de obras - Hiromi Nakai - Dominio Público Uruguay

A hybrid approach combining energy density analysis with the interaction energy decomposition method

artículo científico publicado en 2004

Ab initio molecular dynamics simulation of the energy-relaxation process of the protonated water dimer

artículo científico publicado en 2007

Acceleration of self-consistent field convergence inab initiomolecular dynamics simulation with multiconfigurational wave function

article

Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions

artículo científico publicado en 2015

Agglomeration Suppression of a Fe-Supported Catalyst and its Utilization for Low-Temperature Ammonia Synthesis in an Electric Field

scientific article published on 17 March 2020

Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method

artículo científico publicado en 2007

An effective energy gradient expression for divide-and-conquer second-order Møller–Plesset perturbation theory ⬇️

artículo científico publicado el 28 de enero de 2013

Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation

artículo científico publicado en 2013

Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory

artículo científico publicado en 2008

Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density

artículo científico publicado en 2021

Bond Energy Density Analysis Combined with Informatics Technique

scientific article published on 28 August 2019

Bond energy analysis revisited and designed toward a rigorous methodology

artículo científico publicado en 2011

Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory

artículo científico publicado en 2008

Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions.

artículo científico publicado en 2017

Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube

scientific article published on 18 February 2020

Cristaxenicin A, an antiprotozoal xenicane diterpenoid from the deep sea gorgonian Acanthoprimnoa cristata

scientific article published on 14 November 2012

Dcdftbmd : Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations

artículo científico publicado en 2019

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

artículo científico publicado en 2009

Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice Ih, Ice Ic, Ice III, and Melted Ice VI Phases

artículo científico publicado en 2017

Density-Functional Tight-Binding Study of Carbonaceous Species Diffusion on the (100)-γ-Al2O3 Surface

scientific article published on 18 March 2020

Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals

artículo científico publicado en 2007

Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method

article

Development of an excited-state calculation method for large systems using dynamical polarizability: A divide-and-conquer approach at the time-dependent density functional level

artículo científico publicado en 2017

Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System

artículo científico publicado en 2015

Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water.

artículo científico publicado en 2017

Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations

artículo científico publicado en 2009

Dynamic hyperpolarizability calculations of large systems: the linear-scaling divide-and-conquer approach

artículo científico publicado en 2012

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals.

artículo científico publicado en 2015

Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres Method

scientific article published on 23 August 2019

Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems

artículo científico publicado en 2016

Elimination of Translational and Rotational Motions in Nuclear Orbital Plus Molecular Orbital Theory: Contribution of the First-Order Rovibration Coupling.

artículo científico publicado en 2006

Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory.

artículo científico publicado en 2005

Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: application of Moller-Plesset perturbation theory

artículo científico publicado en 2006

Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: application to C2H4--CH4 complexes

artículo científico publicado en 2008

Energy density analysis of cluster size dependence of surface-molecule interactions (II): formate adsorption onto a Cu(111) surface

artículo científico publicado en 2006

Energy density analysis of cluster size dependence of surface-molecule interactions: H2, C2H2, C2H4, and CO adsorption onto Si(100)-(2x1) surface

artículo científico publicado en 2004

Erratum: “Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density” [J. Chem. Phys. 148, 241705 (2018)]

artículo científico publicado en 2018

Extension and acceleration of relativistic density functional theory based on transformed density operator

scientific article published on 01 April 2019

Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets

artículo científico publicado en 2014

Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations

artículo científico publicado en 2008

Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory.

artículo científico publicado en 2012

Extension of the Core-Valence-Rydberg B3LYP Functional to Core-Excited-State Calculations of Third-Row Atoms

artículo científico publicado en 2007

Fast Nonadiabatic Molecular Dynamics via Spin-Flip Time-Dependent Density-Functional Tight-Binding Approach: Application to Nonradiative Relaxation of Tetraphenylethylene with Locked Aromatic Rings

artículo científico publicado en 2020

Finite-temperature-based time-dependent density-functional theory method for static electron correlation systems

artículo científico publicado en 2020

GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding

artículo científico publicado en 2019

Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant.

artículo científico publicado en 2018

Generalized Møller-Plesset Multiconfiguration Perturbation Theory Applied to an Open-Shell Antisymmetric Product of Strongly Orthogonal Geminals Reference Wave Function

artículo científico publicado en 2012

Generalized Møller−Plesset Partitioning in Multiconfiguration Perturbation Theory

artículo científico publicado en 2010

Grid-based energy density analysis: implementation and assessment

artículo científico publicado en 2007

Heteroatom doping effects on interaction of H2O and CeO2 (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion

scientific article published on 01 January 2020

Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations

scientific article published on 01 May 2020

How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method.

artículo científico publicado en 2012

Hybrid approach for ab initio molecular dynamics simulation combining energy density analysis and short-time Fourier transform: energy transfer spectrogram

artículo científico publicado en 2005

Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: core-valence-Rydberg B3LYP.

artículo científico publicado en 2006

Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree-Fock Method Based on the Infinite-Order Douglas-Kroll-Hess Relativistic Hamiltonian with Local Unitary Transformation

artículo científico publicado en 2016

Implementation of divide-and-conquer method including Hartree-Fock exchange interaction

artículo científico publicado en 2007

Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit

artículo científico publicado en 2016

Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study

scientific article published on 09 February 2011

Kinetic energy decomposition scheme based on information theory

artículo científico publicado en 2013

Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method

scientific article published on 02 March 2020

Large-scale excited-state calculation using dynamical polarizability evaluated by divide-and-conquer based coupled cluster linear response method

scientific article published on 01 January 2020

Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units.

artículo científico publicado en 2014

Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies ⬇️

artículo científico publicado el 13 de febrero de 2013

Linearity condition for orbital energies in density functional theory: construction of orbital-specific hybrid functional

artículo científico publicado en 2011

Local response dispersion method in periodic systems: Implementation and assessment

artículo científico publicado en 2014

Local response dispersion method. II. Generalized multicenter interactions

artículo científico publicado en 2010

Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction

artículo científico publicado en 2012

Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian

artículo científico publicado en 2012

Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules

artículo científico publicado en 2013

Machine-learned electron correlation model based on correlation energy density at complete basis set limit

scientific article published on 01 July 2019

Machine-learned electron correlation model based on frozen core approximation

artículo científico publicado en 2020

Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions:Ab initioNOMO/MBPT and CC methods

article by Hiromi Nakai & Keitaro Sodeyama published 15 January 2003 in Journal of Chemical Physics

Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation

artículo científico publicado en 2008

New recurrence relations for the rapid evaluation of electron repulsion integrals based on the accompanying coordinate expansion formula

artículo científico publicado en 2004

Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculations

artículo científico publicado en 2020

Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: application to photoactive yellow protein.

artículo científico publicado en 2013

Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations

artículo científico publicado en 2017

Quantum chemical approach for condensed-phase thermochemistry: proposal of a harmonic solvation model

artículo científico publicado en 2014

Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation

artículo científico publicado en 2018

Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: A simulated phase estimation study

scholarly article by Libor Veis et al published 22 June 2016 in International Journal of Quantum Chemistry

Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite

artículo científico publicado en 2019

Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: exact formula and its approximate treatment

artículo científico publicado en 2011

Relativistic local hybrid functionals and their impact on 1s core orbital energies

scientific article published on 01 June 2020

Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theory

scientific article published on 01 November 2019

Reversible Sodium Metal Electrodes: Is Fluorine an Essential Interphasial Component?

artículo científico publicado en 2019

Revisiting the extrapolation of correlation energies to complete basis set limit.

artículo científico publicado en 2015

Rigorous non-Born-Oppenheimer theory: combination of explicitly correlated Gaussian method and nuclear orbital plus molecular orbital theory

artículo científico publicado en 2011

Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations.

artículo científico publicado en 2017

Robust design of D-π-A model compounds using digital structures for organic DSSC applications

artículo científico publicado en 2020

Scalable Ehrenfest Molecular Dynamics Exploiting the Locality of Density-Functional Tight-Binding Hamiltonian

artículo científico publicado en 2021

Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix

artículo científico publicado en 2006

Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density

artículo científico publicado en 2018

Short-time Fourier transform analysis of ab initio molecular dynamics simulation: collision reaction between NH+4 (NH3)2 and NH3.

artículo científico publicado en 2004

Short-time Fourier transform analysis of real-time time-dependent Hartree–Fock and time-dependent density functional theory calculations with Gaussian basis functions

artículo científico publicado en 2010

Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume.

artículo científico publicado en 2018

Sodium- and Potassium-Hydrate Melts Containing Asymmetric Imide Anions for High-Voltage Aqueous Batteries

artículo científico publicado en 2019

Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications

scientific article published on 27 March 2020

Synthesis of the pivalamidate-bridged pentanuclear platinum(II,III) linear complexes with Pt...Pt interactions

artículo científico publicado en 2005

The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies

artículo científico publicado en 2016

Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries.

artículo científico publicado en 2018

Theoretical study on the excited states of psoralen compounds bonded to a thymine residue.

artículo científico publicado en 2004

Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation

artículo científico publicado en 2016

Time-dependent density functional theory calculations for core-excited states: assessment of standard exchange-correlation functionals and development of a novel hybrid functional

artículo científico publicado en 2006

Trajectory Surface Hopping Approach to Condensed-Phase Nonradiative Relaxation Dynamics Using Divide-and-Conquer Spin-Flip Time-Dependent Density-Functional Tight Binding

artículo científico publicado en 2021

Two-level hierarchical parallelization of second-order Møller-Plesset perturbation calculations in divide-and-conquer method

artículo científico publicado en 2011

UV−Visible and1H or13C NMR Spectroscopic Studies on the Specific Interaction between Lithium Ions and the Anion from Tropolone or 4-Isopropyltropolone (Hinokitiol) and on the Formation of Protonated Tropolones in Acetonitrile or Other Solvents

artículo científico publicado en 2007

Unveiling a New Aspect of Simple Arylboronic Esters: Long-Lived Room-Temperature Phosphorescence from Heavy-Atom-Free Molecules.

artículo científico publicado en 2017

Unveiling controlling factors of the S0/S1 minimum energy conical intersection (2): Application to penalty function method

artículo científico publicado en 2020

Wavelet transform analysis of ab initio molecular dynamics simulation: application to core-excitation dynamics of BF3.

artículo científico publicado en 2007

Lista de obras de Hiromi Nakai

A hybrid approach combining energy density analysis with the interaction energy decomposition method

Ab initio molecular dynamics simulation of the energy-relaxation process of the protonated water dimer

Acceleration of self-consistent field convergence inab initiomolecular dynamics simulation with multiconfigurational wave function

Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions

Agglomeration Suppression of a Fe-Supported Catalyst and its Utilization for Low-Temperature Ammonia Synthesis in an Electric Field

Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method

An effective energy gradient expression for divide-and-conquer second-order Møller–Plesset perturbation theory ⬇️

Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation

Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory

Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density

Bond Energy Density Analysis Combined with Informatics Technique

Bond energy analysis revisited and designed toward a rigorous methodology

Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory

Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions.

Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube

Cristaxenicin A, an antiprotozoal xenicane diterpenoid from the deep sea gorgonian Acanthoprimnoa cristata

Dcdftbmd : Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice Ih, Ice Ic, Ice III, and Melted Ice VI Phases

Density-Functional Tight-Binding Study of Carbonaceous Species Diffusion on the (100)-γ-Al2O3 Surface

Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals

Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method

Development of an excited-state calculation method for large systems using dynamical polarizability: A divide-and-conquer approach at the time-dependent density functional level

Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System

Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water.

Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations

Dynamic hyperpolarizability calculations of large systems: the linear-scaling divide-and-conquer approach

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals.

Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres Method

Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems

Elimination of Translational and Rotational Motions in Nuclear Orbital Plus Molecular Orbital Theory: Contribution of the First-Order Rovibration Coupling.

Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory.

Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: application of Moller-Plesset perturbation theory

Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: application to C2H4--CH4 complexes

Energy density analysis of cluster size dependence of surface-molecule interactions (II): formate adsorption onto a Cu(111) surface

Energy density analysis of cluster size dependence of surface-molecule interactions: H2, C2H2, C2H4, and CO adsorption onto Si(100)-(2x1) surface

Erratum: “Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density” [J. Chem. Phys. 148, 241705 (2018)]

Extension and acceleration of relativistic density functional theory based on transformed density operator

Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets

Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations

Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory.

Extension of the Core-Valence-Rydberg B3LYP Functional to Core-Excited-State Calculations of Third-Row Atoms

Fast Nonadiabatic Molecular Dynamics via Spin-Flip Time-Dependent Density-Functional Tight-Binding Approach: Application to Nonradiative Relaxation of Tetraphenylethylene with Locked Aromatic Rings

Finite-temperature-based time-dependent density-functional theory method for static electron correlation systems

GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding

Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant.

Generalized Møller-Plesset Multiconfiguration Perturbation Theory Applied to an Open-Shell Antisymmetric Product of Strongly Orthogonal Geminals Reference Wave Function

Generalized Møller−Plesset Partitioning in Multiconfiguration Perturbation Theory

Grid-based energy density analysis: implementation and assessment

Heteroatom doping effects on interaction of H2O and CeO2 (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion

Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations

How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method.

Hybrid approach for ab initio molecular dynamics simulation combining energy density analysis and short-time Fourier transform: energy transfer spectrogram

Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: core-valence-Rydberg B3LYP.

Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree-Fock Method Based on the Infinite-Order Douglas-Kroll-Hess Relativistic Hamiltonian with Local Unitary Transformation

Implementation of divide-and-conquer method including Hartree-Fock exchange interaction

Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit

Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study

Kinetic energy decomposition scheme based on information theory

Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method

Large-scale excited-state calculation using dynamical polarizability evaluated by divide-and-conquer based coupled cluster linear response method

Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units.

Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies ⬇️

Linearity condition for orbital energies in density functional theory: construction of orbital-specific hybrid functional

Local response dispersion method in periodic systems: Implementation and assessment

Local response dispersion method. II. Generalized multicenter interactions

Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction

Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian

Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules

Machine-learned electron correlation model based on correlation energy density at complete basis set limit

Machine-learned electron correlation model based on frozen core approximation

Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions:Ab initioNOMO/MBPT and CC methods

Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation

New recurrence relations for the rapid evaluation of electron repulsion integrals based on the accompanying coordinate expansion formula

Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculations

Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: application to photoactive yellow protein.

Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations

Quantum chemical approach for condensed-phase thermochemistry: proposal of a harmonic solvation model

Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation