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

  1. Multiwfn: A multifunctional wavefunction analyzer

    Tian Lu, Feiwu Chen

    Maqola2011135 iqtibos
    ABI

  2. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Maqola199691 iqtibos
    ABI

  3. 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

    MaqolaOchiq kirish200730 iqtibos
    ABI

  4. Electrophilicity Index

    Robert G. Parr, László von Szentpály, Shubin Liu

    Maqola199912 iqtibos
    ABI

  5. 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
    ABI

  6. The fundamental nature and role of the electrostatic potential in atoms and molecules

    Peter Politzer, Jane S. Murray

    Maqola200210 iqtibos
    ABI

  7. 6-31G* basis set for atoms K through Zn

    Vitaly A. Rassolov, John A. Pople, Mark A. Ratner +1

    Maqola19989 iqtibos
    ABI

  8. 6‐31G* basis set for third‐row atoms

    Vitaly A. Rassolov, Mark A. Ratner, John A. Pople +2

    Maqola20019 iqtibos
    ABI

  9. Density Functionals with Broad Applicability in Chemistry

    Yan Zhao, Donald G. Truhlar

    Maqola20088 iqtibos
    ABI

  10. Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm

    Tian Lu, Feiwu Chen

    Maqola20128 iqtibos
    ABI

  11. 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

  12. The influence of polarization functions on molecular orbital hydrogenation energies

    P. C. Hariharan, John A. Pople

    Maqola19736 iqtibos
    ABI

  13. 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

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

    R. C. Binning, Larry A. Curtiss

    Maqola19905 iqtibos
    ABI

  15. 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

    Maqola19714 iqtibos
    ABI

  16. 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

  17. Carbon dioxide utilization as a soft oxidant and promoter in catalysis

    Mohd Bismillah Ansari, Sang‐Eon Park

    Maqola20123 iqtibos
    ABI

  18. The isomers of silacyclopropane

    Mark S. Gordon

    Maqola19803 iqtibos
    ABI

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

    P. C. Hariharan, John A. Pople

    Maqola19743 iqtibos
    ABI

  20. 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

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

    Luís R. Domingo, Eduardo Chamorro, Patricia Pérez

    MaqolaOchiq kirish20082 iqtibos
    ABI

  22. 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

  23. Electrostatics of Atoms and Molecules

    Shridhar R. Gadre, Rajendra N. Shirsat

    Kitob20012 iqtibos
    ABI

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

    Weiyi Li, Dong Feng Huang, Yajing Lv

    Maqola20142 iqtibos
    ABI

  25. Recent developments in carbon dioxide utilization under mild conditions

    Siti Nurhanna Riduan, Yugen Zhang

    Maqola20102 iqtibos
    ABI