記事
Solvent effects in four‐component relativistic electronic structure theory based on the reference interaction‐site model
デジタルデータあり(Crossref)
すぐに読む
CiNii Research
Solvent effects in four‐component relativistic electronic structure theory based on the reference interaction‐site model
- 資料種別
- 記事
- 著者
- Kodai Kanemaruほか
- 出版者
- Wiley
- 出版年
- 2022-10-03
- 資料形態
- デジタル
- 掲載誌名
- Journal of Computational Chemistry 44 1
- 掲載ページ
- p.5-14
資料詳細
要約等:
- <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...
全国の図書館の所蔵
国立国会図書館以外の全国の図書館の所蔵状況を表示します。
所蔵のある図書館から取寄せることが可能かなど、資料の利用方法は、ご自身が利用されるお近くの図書館へご相談ください
書誌情報
この資料の詳細や典拠(同じ主題の資料を指すキーワード、著者名)等を確認できます。
デジタル
- 資料種別
- 記事
- 著者標目
- 出版年月日等
- 2022-10-03
- 出版年(W3CDTF)
- 2022-10-03
- タイトル(掲載誌)
- Journal of Computational Chemistry
- 巻号年月日等(掲載誌)
- 44 1
- 掲載巻
- 44
- 掲載号
- 1
- 掲載ページ
- 5-14
- 掲載年月日(W3CDTF)
- 2022-10-03
- ISSN(掲載誌)
- 01928651
- 出版事項(掲載誌)
- Wiley
- 対象利用者
- 一般
- DOI
- 10.1002/jcc.27009
- 作成日(W3CDTF)
- 2022-10-03
- 著作権情報
- http://onlinelibrary.wiley.com/termsAndConditions#vor
- 関連情報(URI)
- 参照
- Application of the reference interaction site model self-consistent field method based on the Dirac-Hartree–Fock wave function to a chemical reaction
- 参照
- 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
- 連携機関・データベース
- 国立情報学研究所 : CiNii Research
- 提供元機関・データベース
- Crossref科学研究費助成事業データベース科学研究費助成事業データベース科学研究費助成事業データベースCrossref