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Иш: 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

    Мақола2011110 иқтибос
    ABI

  2. VMD: Visual molecular dynamics

    William Humphrey, Andrew Dalke, Klaus Schulten

    Мақола199677 иқтибос
    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

    Мақола200729 иқтибос
    ABI

  4. 6-31G* basis set for atoms K through Zn

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

    Мақола19989 иқтибос
    ABI

  5. 6‐31G* basis set for third‐row atoms

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

    Мақола20019 иқтибос
    ABI

  6. Electrophilicity Index

    Robert G. Parr, László von Szentpály, Shubin Liu

    Мақола19999 иқтибос
    ABI

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

    Peter Politzer, Jane S. Murray

    Мақола20028 иқтибос
    ABI

  8. 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

    Мақола20098 иқтибос
    ABI

  9. Density Functionals with Broad Applicability in Chemistry

    Yan Zhao, Donald G. Truhlar

    Мақола20088 иқтибос
    ABI

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

    Tian Lu, Feiwu Chen

    Мақола20127 иқтибос
    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

    Мақола19726 иқтибос
    ABI

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

    R. C. Binning, Larry A. Curtiss

    Мақола19905 иқтибос
    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

    Мақола19824 иқтибос
    ABI

  14. 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

    Мақола19974 иқтибос
    ABI

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

    P. C. Hariharan, John A. Pople

    Мақола19734 иқтибос
    ABI

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

    Mohd Bismillah Ansari, Sang‐Eon Park

    Мақола20123 иқтибос
    ABI

  17. 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

    Мақола19713 иқтибос
    ABI

  18. The isomers of silacyclopropane

    Mark S. Gordon

    Мақола19803 иқтибос
    ABI

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

    P. C. Hariharan, John A. Pople

    Мақола19743 иқтибос
    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

    Мақола20062 иқтибос
    ABI

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

    Luís R. Domingo, Eduardo Chamorro, Patricia Pérez

    Мақола20082 иқтибос
    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

    Китоб20132 иқтибос
    ABI

  23. Electrostatics of Atoms and Molecules

    Shridhar R. Gadre, Rajendra N. Shirsat

    Китоб20012 иқтибос
    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

    Мақола20142 иқтибос
    ABI

  25. Recent developments in carbon dioxide utilization under mild conditions

    Siti Nurhanna Riduan, Yugen Zhang

    Мақола20102 иқтибос
    ABI