검색결과 : 52건
| No. | Article |
|---|---|
| 1 |
Understanding Chemical Selectivity through Well Selected Excited States Guegan F, Pigeon T, De Proft F, Tognetti V, Joubert L, Chermette H, Ayers PW, Luneau D, Morell C Journal of Physical Chemistry A, 124(4), 633, 2020 |
| 2 |
Temperature-Dependent Approach to Electronic Charge Transfer Franco-Perez M, Gazquez JL, Ayers PW, Vela A Journal of Physical Chemistry A, 124(26), 5465, 2020 |
| 3 |
Tribute to Paul Geerlings Ayers PW, Chattaraj PK, De Proft F, Toro-Labbe A Journal of Physical Chemistry A, 124(25), 5061, 2020 |
| 4 |
CRAHCN-O: A Consistent Reduced Atmospheric Hybrid Chemical Network Oxygen Extension for Hydrogen Cyanide and Formaldehyde Chemistry in CO2-, N-2-, H2O-, CH4-, and H-2-Dominated Atmospheres Pearce BD, Ayers PW, Pudritz RE Journal of Physical Chemistry A, 124(41), 8594, 2020 |
| 5 |
A Consistent Reduced Network for HCN Chemistry in Early Earth and Titan Atmospheres: Quantum Calculations of Reaction Rate Coefficients Pearce BKD, Ayers PW, Pudritz RE Journal of Physical Chemistry A, 123(9), 1861, 2019 |
| 6 |
Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes Heidar-Zadeh F, Ayers PW, Verstraelen T, Vinogradov I, Vohringer-Martinez E, Bultinck P Journal of Physical Chemistry A, 122(17), 4219, 2018 |
| 7 |
Predicting optimal finite field strengths for calculating the first and second hyperpolarizabilities using simple molecular descriptors Mohammed AAK, Limacher PA, Ayers PW Chemical Physics Letters, 682, 160, 2017 |
| 8 |
Finite Field Method for Nonlinear Optical Property Prediction Using Rational Function Approximants Patel AHG, Mohammed AAK, Limacher PA, Ayers PW Journal of Physical Chemistry A, 121(28), 5313, 2017 |
| 9 |
An explicit approach to conceptual density functional theory descriptors of arbitrary order Heidar-Zadeh F, Richer M, Fias S, Miranda-Quintana RA, Chan M, Franco-Perez M, Gonzalez-Espinoza CE, Kim TD, Lanssens C, Patel AHG, Yang XD, Vohringer-Martinez E, Cardenas C, Verstraelen T, Ayers PW Chemical Physics Letters, 660, 307, 2016 |
| 10 |
A quantum informational approach for dissecting chemical reactions Duperrouzel C, Tecmer P, Boguslawski K, Barcza G, Legeza O, Ayers PW Chemical Physics Letters, 621, 160, 2015 |