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Solvent effects in four‐component relativistic electronic structure theory based on the reference interaction‐site model
- Material type
- 記事
- Author
- Kodai Kanemaruほか
- Publisher
- Wiley
- Publication date
- 2022-10-03
- Material Format
- Digital
- Journal name
- Journal of Computational Chemistry 44 1
- Publication Page
- p.5-14
Detailed bibliographic record
Summary, etc.:
- <jats:title>Abstract</jats:title><jats:p>A combined method of the Dirac–Hartree–Fock (DHF) method and the reference interaction‐site model (RISM) theo...
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Digital
- Material Type
- 記事
- Author Heading
- Publication Date
- 2022-10-03
- Publication Date (W3CDTF)
- 2022-10-03
- Periodical title
- Journal of Computational Chemistry
- No. or year of volume/issue
- 44 1
- Volume
- 44
- Issue
- 1
- Pages
- 5-14
- Publication date of volume/issue (W3CDTF)
- 2022-10-03
- ISSN (Periodical Title)
- 01928651
- Publication (Periodical Title)
- Wiley
- Subject Heading
- Target Audience
- 一般
- DOI
- 10.1002/jcc.27009
- Date Created (W3CDTF)
- 2022-10-03
- Rights (production)
- http://onlinelibrary.wiley.com/termsAndConditions#vor
- Related Material (URI)
- Is Referenced By
- Application of the reference interaction site model self-consistent field method based on the Dirac-Hartree–Fock wave function to a chemical reaction
- References
- Three-dimensional density profiles of water in contact with a solute of arbitrary shape: a RISM approachFour-component full configuration interaction quantum Monte Carlo for relativistic correlated electron problemsThe DIRAC code for relativistic molecular calculationsMolecular Ornstein–Zernike approach to the solvent effects on solute electronic structures in solutionRelativistic multireference M�ller-Plesset perturbation theory calculations for siliconlike ionsFour-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation, and Application to the Group 16 Dihydrides H<sub>2</sub>X (X = O, S, Se, Te, Po)Relativistic four-component multiconfigurational self-consistent-field theory for molecules: FormalismUFF, a full periodic table force field for molecular mechanics and molecular dynamics simulationsRelativistic Quantum Mechanics. Wave EquationsRelativistic density functional theoryRelativistic self-consistent-field (RSCF) theory for closed-shell moleculesFour-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shiftsSelf-consistent field, <i>ab initio</i> molecular orbital and three-dimensional reference interaction site model study for solvation effect on carbon monoxide in aqueous solutionGaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogenRelativistic Polarizable EmbeddingRecent advances and perspectives in four-component Dirac–Kohn–Sham calculationsInvariant expansion III: The general solution of the mean spherical model for neutral spheres with electostatic interactionsInvariant Expansion for Two-Body Correlations: Thermodynamic Functions, Scattering, and the Ornstein—Zernike EquationCommunication: Four-component density matrix renormalization groupA hybrid approach for the solvent effect on the electronic structure of a solute based on the RISM and Hartree-Fock equationsRelativistic self-consistent fieldsA new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectricsFour-component relativistic configuration-interaction calculation using the reduced frozen-core approximationSecond-order Møller-Plesset perturbation theory for molecular Dirac-Hartree-Fock wavefunctions. Theory for up to two open-shell electronsReference interaction site model self-consistent field study for solvation effect on carbonyl compounds in aqueous solutionRelativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p ElementsRelativistic quasidegenerate perturbation theory with four-component general multiconfiguration reference functionsAnalytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field methodGaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argonThe missing term in effective pair potentialsRelativistic quantum chemistry: the MOLFDIR program packageFormulation and implementation of a relativistic unrestricted coupled-cluster method including noniterative connected triplesTheory of Molecular LiquidsA new method to determine electrostatic potential around a macromolecule in solution from molecular wave functionsSelf-consistent description of a metal–water interface by the Kohn–Sham density functional theory and the three-dimensional reference interaction site modelThe generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its applicationValidation of intermolecular pair potential model of SiH4: Molecular-dynamics simulation for saturated liquid density and thermal transport propertiesRelativistic Dirac-Fock and many-body perturbation calculations on He, He-like ions, Ne, and ArDetermination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acidSecond-order energies and third-order matrix elements of alkali-metal atomsRelativistic self-consistent-field methods for molecules. I. Dirac–Fock multiconfiguration self-consistent-field theory for molecules and a single-determinant Dirac–Fock self-consistent-field method for closed-shell linear moleculesAnalytical energy gradient for the reference interaction site model multiconfigurational self-consistent-field method: Application to 1,2-difluoroethylene in aqueous solutionA relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBrThe relativistic self-consistent fieldRepresentation of the molecular electrostatic potential by a net atomic charge modelThe electronic structure of the PtH molecule: Fully relativistic configuration interaction calculations of the ground and excited statesAn Integral Equation To Describe the Solvation of Polar Molecules in Liquid WaterThe relativistic complete active-space second-order perturbation theory with the four-component Dirac Hamiltonian
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