| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3231 | 2015 |
| 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 | 917 | 2021 |
| Singlet fission in a covalently linked cofacial alkynyltetracene dimer NV Korovina, S Das, Z Nett, X Feng, J Joy, R Haiges, AI Krylov, ... Journal of the American Chemical Society 138 (2), 617-627, 2016 | 317 | 2016 |
| Fission of entangled spins: An electronic structure perspective X Feng, AV Luzanov, AI Krylov The Journal of Physical Chemistry Letters 4 (22), 3845-3852, 2013 | 206 | 2013 |
| New and efficient equation-of-motion coupled-cluster framework for core-excited and core-ionized states ML Vidal, X Feng, E Epifanovsky, AI Krylov, S Coriani Journal of Chemical Theory and Computation 15 (5), 3117-3133, 2019 | 203 | 2019 |
| Linker-dependent singlet fission in tetracene dimers NV Korovina, J Joy, X Feng, C Feltenberger, AI Krylov, SE Bradforth, ... Journal of the American Chemical Society 140 (32), 10179-10190, 2018 | 165 | 2018 |
| General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods … E Epifanovsky, D Zuev, X Feng, K Khistyaev, Y Shao, AI Krylov The Journal of chemical physics 139 (13), 2013 | 152 | 2013 |
| A simple kinetic model for singlet fission: a role of electronic and entropic contributions to macroscopic rates AB Kolomeisky, X Feng, AI Krylov The Journal of Physical Chemistry C 118 (10), 5188-5195, 2014 | 150 | 2014 |
| Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from rungs one to … J Liang, X Feng, D Hait, M Head-Gordon Journal of chemical theory and computation 18 (6), 3460-3473, 2022 | 116 | 2022 |
| On couplings and excimers: lessons from studies of singlet fission in covalently linked tetracene dimers X Feng, AI Krylov Physical Chemistry Chemical Physics 18 (11), 7751-7761, 2016 | 116 | 2016 |
| Dissecting the effect of morphology on the rates of singlet fission: Insights from theory X Feng, AB Kolomeisky, AI Krylov The Journal of Physical Chemistry C 118 (34), 19608-19617, 2014 | 101 | 2014 |
| What we can learn from the norms of one-particle density matrices, and what we can’t: Some results for interstate properties in model singlet fission systems S Matsika, X Feng, AV Luzanov, AI Krylov The Journal of Physical Chemistry A 118 (51), 11943-11955, 2014 | 92 | 2014 |
| Intra-and intermolecular singlet fission in covalently linked dimers X Feng, D Casanova, AI Krylov The Journal of Physical Chemistry C 120 (34), 19070-19077, 2016 | 72 | 2016 |
| Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis AV Luzanov, D Casanova, X Feng, AI Krylov The Journal of chemical physics 142 (22), 2015 | 60 | 2015 |
| Toward understanding metal-binding specificity of porphyrin: a conceptual density functional theory study XT Feng, JG Yu, M Lei, WH Fang, S Liu The Journal of Physical Chemistry B 113 (40), 13381-13389, 2009 | 50 | 2009 |
| Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks X Feng, E Epifanovsky, J Gauss, AI Krylov The Journal of chemical physics 151 (1), 2019 | 40 | 2019 |
| Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors J Lee, X Feng, LA Cunha, JF Gonthier, E Epifanovsky, M Head-Gordon The Journal of Chemical Physics 155 (16), 2021 | 25 | 2021 |
| Faster exact exchange for solids via occ-RI-K: Application to combinatorially optimized range-separated hybrid functionals for simple solids with pseudopotentials near the … J Lee, A Rettig, X Feng, E Epifanovsky, M Head-Gordon Journal of chemical theory and computation 18 (12), 7336-7349, 2022 | 21 | 2022 |
| Why iron? A spin-polarized conceptual density functional theory study on metal-binding specificity of porphyrin XT Feng, JG Yu, RZ Liu, M Lei, WH Fang, FD Proft, S Liu The Journal of Physical Chemistry A 114 (21), 6342-6349, 2010 | 21 | 2010 |
| Transition states, reaction paths, and thermochemistry using the nuclear–electronic orbital analytic Hessian PE Schneider, Z Tao, F Pavošević, E Epifanovsky, X Feng, ... The Journal of Chemical Physics 154 (5), 2021 | 15 | 2021 |
Anna KrylovProfessor of Chemistry, University of Southern CaliforniaE-mail megerősítve itt: usc.edu