| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 841 | 2021 |
| Predicting organic crystal lattice energies with chemical accuracy GJO Beran, K Nanda The Journal of Physical Chemistry Letters 1 (24), 3480-3487, 2010 | 233 | 2010 |
| Observation of the fastest chemical processes in the radiolysis of water ZH Loh, G Doumy, C Arnold, L Kjellsson, SH Southworth, A Al Haddad, ... Science 367 (6474), 179-182, 2020 | 215 | 2020 |
| Practical quantum mechanics-based fragment methods for predicting molecular crystal properties S Wen, K Nanda, Y Huang, GJO Beran Physical Chemistry Chemical Physics 14 (21), 7578-7590, 2012 | 150 | 2012 |
| Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory … K Nanda, A Krylov J. Chem. Phys. 142, 064118, 2015 | 76 | 2015 |
| Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy YN Heit, KD Nanda, GJO Beran Chemical Science 7 (1), 246-255, 2016 | 74 | 2016 |
| Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations KD Nanda, GJO Beran The Journal of Chemical Physics 137 (17), 2012 | 68 | 2012 |
| How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core … KD Nanda, ML Vidal, R Faber, S Coriani, AI Krylov Physical Chemistry Chemical Physics 22 (5), 2629-2641, 2020 | 51 | 2020 |
| What governs the proton ordering in ice XV? KD Nanda, GJO Beran The Journal of Physical Chemistry Letters 4 (18), 3165-3169, 2013 | 46 | 2013 |
| Accurate and robust molecular crystal modeling using fragment-based electronic structure methods GJO Beran, S Wen, K Nanda, Y Huang, Y Heit Prediction and calculation of crystal structures: methods and applications …, 2014 | 45 | 2014 |
| Visualizing the Contributions of Virtual States to Two-Photon Absorption Cross-Sections by Natural Transition Orbitals of Response Transition Density Matrices KD Nanda, AI Krylov The Journal of Physical Chemistry Letters 8, 3256–3265, 2017 | 41 | 2017 |
| Resonant Inelastic X-Ray Scattering Reveals Hidden Local Transitions of the Aqueous OH Radical L Kjellsson, KD Nanda, JE Rubensson, G Doumy, SH Southworth, PJ Ho, ... Physical Review Letters 124 (23), 236001, 2020 | 38 | 2020 |
| Structures and energetics of electrosprayed uracil n Ca 2+ clusters (n= 14–4) in the gas phase EAL Gillis, M Demireva, K Nanda, G Beran, ER Williams, TD Fridgen Physical Chemistry Chemical Physics 14 (10), 3304-3315, 2012 | 35 | 2012 |
| Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation … KD Nanda, AI Kylov J. Chem. Phys. 145, 204116, 2016 | 33 | 2016 |
| The effect of polarizable environment on two-photon absorption cross sections characterized by the equation-of-motion coupled-cluster singles and doubles method combined with … KD Nanda, AI Krylov The Journal of Chemical Physics 149 (16), 2018 | 28 | 2018 |
| A simple molecular orbital picture of RIXS distilled from many-body damped response theory KD Nanda, AI Krylov The Journal of Chemical Physics 152 (24), 2020 | 22 | 2020 |
| Effect of the diradical character on static polarizabilities and two-photon absorption cross sections: A closer look with spin-flip equation-of-motion coupled-cluster singles … KD Nanda, AI Kylov J. Chem. Phys. 146, 224103, 2017 | 22 | 2017 |
| Communication: The pole structure of the dynamical polarizability tensor in equation-of-motion coupled-cluster theory KD Nanda, AI Krylov, J Gauss The Journal of Chemical Physics 149 (14), 2018 | 17 | 2018 |
| Probing molecular chirality of ground and electronically excited states in the UV–vis and X-ray regimes: an EOM-CCSD study JH Andersen, KD Nanda, AI Krylov, S Coriani Journal of Chemical Theory and Computation 18 (3), 1748-1764, 2022 | 15 | 2022 |
| Cherry-picking resolvents: A general strategy for convergent coupled-cluster damped response calculations of core-level spectra KD Nanda, AI Krylov The Journal of Chemical Physics 153 (14), 2020 | 14 | 2020 |
Anna KrylovProfessor of Chemistry, University of Southern Californiaایمیل تأیید شده در usc.edu