Ushbu ish iqtibos qilgan ishlar

102 ta ish

Ish: A mechanistic study on guanidine-catalyzed chemical fixation of CO2with 2-aminobenzonitrile to quinazoline-2,4(1H,3H)-dione

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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MaqolaOchiq kirish200730 iqtibos
ABI
Atoms in Molecules
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Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar
MaqolaOchiq kirish200911 iqtibos
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An improved algorithm for reaction path following
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Maqola19899 iqtibos
ABI
6-31G* basis set for atoms K through Zn
Vitaly A. Rassolov, John A. Pople, Mark A. Ratner +1
Maqola19989 iqtibos
ABI
6‐31G* basis set for third‐row atoms
Vitaly A. Rassolov, Mark A. Ratner, John A. Pople +2
Maqola20019 iqtibos
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Density Functionals with Broad Applicability in Chemistry
Yan Zhao, Donald G. Truhlar
Maqola20088 iqtibos
ABI
Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm
Tian Lu, Feiwu Chen
Maqola20128 iqtibos
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Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
Warren J. Hehre, R. Ditchfield, John A. Pople
Maqola19727 iqtibos
ABI
The influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan, John A. Pople
Maqola19736 iqtibos
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Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
Michelle Francl, William J. Pietro, Warren J. Hehre +4
MaqolaOchiq kirish19825 iqtibos
ABI
Compact contracted basis sets for third‐row atoms: Ga–Kr
R. C. Binning, Larry A. Curtiss
Maqola19905 iqtibos
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Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
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Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca
Jean‐Philippe Blaudeau, Mark P. McGrath, Larry A. Curtiss +1
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Carbon dioxide utilization as a soft oxidant and promoter in catalysis
Mohd Bismillah Ansari, Sang‐Eon Park
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The isomers of silacyclopropane
Mark S. Gordon
Maqola19803 iqtibos
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Accuracy of AHnequilibrium geometries by single determinant molecular orbital theory
P. C. Hariharan, John A. Pople
Maqola19743 iqtibos
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Utilisation of CO2 as a chemical feedstock: opportunities and challenges
Michele Aresta, Angela Dibenedetto
Maqola20072 iqtibos
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Chemical Applications of Atomic and Molecular Electrostatic Potentials: "Reactivity, Structure, Scattering, And Energetics Of Organic, Inorganic, And Biological Systems"
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Kitob20132 iqtibos
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Electrostatics of Atoms and Molecules
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Kitob20012 iqtibos
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Mechanism of N-heterocyclic carbene-catalyzed chemical fixation of CO2 with aziridines: a theoretical study
Weiyi Li, Dong Feng Huang, Yajing Lv
Maqola20142 iqtibos
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Recent developments in carbon dioxide utilization under mild conditions
Siti Nurhanna Riduan, Yugen Zhang
Maqola20102 iqtibos
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Sustainable conversion of carbon dioxide: the advent of organocatalysis
Giulia Fiorani, Wusheng Guo, Arjan W. Kleij
MaqolaOchiq kirish20142 iqtibos
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Sarlavhasiz
Boshqa2 iqtibos
ABI

Ushbu ish iqtibos qilgan ishlar

Multiwfn: A multifunctional wavefunction analyzer

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Atoms in Molecules

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

An improved algorithm for reaction path following

6-31G* basis set for atoms K through Zn

6‐31G* basis set for third‐row atoms

Density Functionals with Broad Applicability in Chemistry

Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

The influence of polarization functions on molecular orbital hydrogenation energies

Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements

Compact contracted basis sets for third‐row atoms: Ga–Kr

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca

Carbon dioxide utilization as a soft oxidant and promoter in catalysis

The isomers of silacyclopropane

Accuracy of AH<sub><i>n</i></sub>equilibrium geometries by single determinant molecular orbital theory

Utilisation of CO2 as a chemical feedstock: opportunities and challenges

Chemical Applications of Atomic and Molecular Electrostatic Potentials: "Reactivity, Structure, Scattering, And Energetics Of Organic, Inorganic, And Biological Systems"

Electrostatics of Atoms and Molecules

Mechanism of N-heterocyclic carbene-catalyzed chemical fixation of CO<sub>2</sub> with aziridines: a theoretical study

Recent developments in carbon dioxide utilization under mild conditions

Sustainable conversion of carbon dioxide: the advent of organocatalysis

Sarlavhasiz