Ushbu ish iqtibos qilgan ishlar

74 ta ish

Ish: A theoretical investigation of substituent effects on the stability and reactivity of N-heterocyclic olefin carboxylates

Multiwfn: A multifunctional wavefunction analyzer
Tian Lu, Feiwu Chen
Maqola2011110 iqtibos
ABI
VMD: Visual molecular dynamics
William Humphrey, Andrew Dalke, Klaus Schulten
Maqola199677 iqtibos
ABI
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
Yan Zhao, Donald G. Truhlar
Maqola200729 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
ABI
Electrophilicity Index
Robert G. Parr, László von Szentpály, Shubin Liu
Maqola19999 iqtibos
ABI
The fundamental nature and role of the electrostatic potential in atoms and molecules
Peter Politzer, Jane S. Murray
Maqola20028 iqtibos
ABI
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
Maqola20098 iqtibos
ABI
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
Maqola20127 iqtibos
ABI
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
Maqola19726 iqtibos
ABI
Compact contracted basis sets for third‐row atoms: Ga–Kr
R. C. Binning, Larry A. Curtiss
Maqola19905 iqtibos
ABI
Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
Michelle Francl, William J. Pietro, Warren J. Hehre +4
Maqola19824 iqtibos
ABI
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
Maqola19974 iqtibos
ABI
The influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan, John A. Pople
Maqola19734 iqtibos
ABI
Carbon dioxide utilization as a soft oxidant and promoter in catalysis
Mohd Bismillah Ansari, Sang‐Eon Park
Maqola20123 iqtibos
ABI
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
R. Ditchfield, Warren J. Hehre, John A. Pople
Maqola19713 iqtibos
ABI
The isomers of silacyclopropane
Mark S. Gordon
Maqola19803 iqtibos
ABI
Accuracy of AHnequilibrium geometries by single determinant molecular orbital theory
P. C. Hariharan, John A. Pople
Maqola19743 iqtibos
ABI
Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton
Casey P. Kelly, Christopher J. Cramer, Donald G. Truhlar
Maqola20062 iqtibos
ABI
Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study
Luís R. Domingo, Eduardo Chamorro, Patricia Pérez
Maqola20082 iqtibos
ABI
Chemical Applications of Atomic and Molecular Electrostatic Potentials: "Reactivity, Structure, Scattering, And Energetics Of Organic, Inorganic, And Biological Systems"
Peter Politzer, Donald G. Truhlar
Kitob20132 iqtibos
ABI
Electrostatics of Atoms and Molecules
Shridhar R. Gadre, Rajendra N. Shirsat
Kitob20012 iqtibos
ABI
Mechanism of N-heterocyclic carbene-catalyzed chemical fixation of CO2 with aziridines: a theoretical study
Weiyi Li, Dong Feng Huang, Yajing Lv
Maqola20142 iqtibos
ABI
Recent developments in carbon dioxide utilization under mild conditions
Siti Nurhanna Riduan, Yugen Zhang
Maqola20102 iqtibos
ABI

Ushbu ish iqtibos qilgan ishlar

Multiwfn: A multifunctional wavefunction analyzer

VMD: Visual molecular dynamics

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

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

6‐31G* basis set for third‐row atoms

Electrophilicity Index

The fundamental nature and role of the electrostatic potential in atoms and 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

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

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

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

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

The influence of polarization functions on molecular orbital hydrogenation energies

Carbon dioxide utilization as a soft oxidant and promoter in catalysis

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

The isomers of silacyclopropane

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

Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton

Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study

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