| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020 | 534 | 2020 |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 187 | 2020 |
| Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development DGA Smith, LA Burns, DA Sirianni, DR Nascimento, A Kumar, AM James, ... Journal of chemical theory and computation 14 (7), 3504-3511, 2018 | 139 | 2018 |
| Simulation of near-edge X-ray absorption fine structure with time-dependent equation-of-motion coupled-cluster theory DR Nascimento, AE DePrince III The journal of physical chemistry letters 8 (13), 2951-2957, 2017 | 103 | 2017 |
| Linear absorption spectra from explicitly time-dependent equation-of-motion coupled-cluster theory DR Nascimento, AE DePrince III Journal of chemical theory and computation 12 (12), 5834-5840, 2016 | 95 | 2016 |
| The Chronus quantum software package DB Williams‐Young, A Petrone, S Sun, TF Stetina, P Lestrange, CE Hoyer, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (2), e1436, 2020 | 88 | 2020 |
| Relativistic real-time time-dependent equation-of-motion coupled-cluster LN Koulias, DB Williams-Young, DR Nascimento, AE DePrince III, X Li Journal of chemical theory and computation 15 (12), 6617-6624, 2019 | 51 | 2019 |
| Accuracy of two-particle N-representability conditions for describing different spin states and the singlet–triplet gap in the linear acene series J Fosso-Tande, DR Nascimento, AE DePrince III Molecular Physics 114 (3-4), 423-430, 2016 | 37 | 2016 |
| A general time-domain formulation of equation-of-motion coupled-cluster theory for linear spectroscopy DR Nascimento, AE DePrince The Journal of Chemical Physics 151 (20), 2019 | 35 | 2019 |
| Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity AM March, G Doumy, A Andersen, A Al Haddad, Y Kumagai, MF Tu, ... The Journal of chemical physics 151 (14), 2019 | 28 | 2019 |
| Modeling molecule-plasmon interactions using quantized radiation fields within time-dependent electronic structure theory DR Nascimento, AE DePrince The Journal of Chemical Physics 143 (21), 2015 | 28 | 2015 |
| CLIFF: A component-based, machine-learned, intermolecular force field JB Schriber, DR Nascimento, A Koutsoukas, SA Spronk, DL Cheney, ... The Journal of Chemical Physics 154 (18), 2021 | 24 | 2021 |
| Revealing the bonding of solvated Ru complexes with valence-to-core resonant inelastic X-ray scattering E Biasin, DR Nascimento, BI Poulter, B Abraham, K Kunnus, ... Chemical Science 12 (10), 3713-3725, 2021 | 18 | 2021 |
| Short iterative lanczos integration in time-dependent equation-of-motion coupled-cluster theory BC Cooper, LN Koulias, DR Nascimento, X Li, AE DePrince III The Journal of Physical Chemistry A 125 (24), 5438-5447, 2021 | 16 | 2021 |
| Resonant inelastic x-ray scattering calculations of transition metal complexes within a simplified time-dependent density functional theory framework DR Nascimento, E Biasin, BI Poulter, M Khalil, D Sokaras, N Govind Journal of Chemical Theory and Computation 17 (5), 3031-3038, 2021 | 16* | 2021 |
| iSPECTRON: A simulation interface for linear and nonlinear spectra with ab‐initio quantum chemistry software F Segatta, A Nenov, DR Nascimento, N Govind, S Mukamel, M Garavelli Journal of Computational Chemistry 42 (9), 644-659, 2021 | 16 | 2021 |
| Wiley Interdiscip DB Williams-Young, A Petrone, S Sun, TF Stetina, P Lestrange, CE Hoyer, ... Rev.: Comput. Mol. Sci 10 (2), e1436, 2020 | 14 | 2020 |
| Manipulating valence and core electronic excitations of a transition-metal complex using UV/Vis and X-ray cavities B Gu, SM Cavaletto, DR Nascimento, M Khalil, N Govind, S Mukamel Chemical science 12 (23), 8088-8095, 2021 | 13 | 2021 |
| Near-edge X-ray absorption fine structure spectroscopy of heteroatomic core-hole states as a probe for nearly indistinguishable chemical environments DR Nascimento, Y Zhang, U Bergmann, N Govind The Journal of Physical Chemistry Letters 11 (2), 556-561, 2020 | 13 | 2020 |
| Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods DR Nascimento, N Govind Physical Chemistry Chemical Physics 24 (24), 14680-14691, 2022 | 12 | 2022 |
A. Eugene DePrince IIIFlorida State UniversityVerifierad e-postadress på chem.fsu.edu
