| Advances in methods and algorithms in a modern quantum chemistry program package Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Phys. Chem. Chem. Phys 8, 3172, 2006 | 3065 | 2006 |
| Time-dependent density functional theory within the Tamm–Dancoff approximation S Hirata, M Head-Gordon Chemical Physics Letters 314 (3-4), 291-299, 1999 | 2343 | 1999 |
| 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 | 848* | 2020 |
| Q‐Chem 2.0: a high‐performance ab initio electronic structure program package J Kong, CA White, AI Krylov, D Sherrill, RD Adamson, TR Furlani, MS Lee, ... Journal of Computational Chemistry 21 (16), 1532-1548, 2000 | 692 | 2000 |
| NWChem, A computational chemistry package for parallel computers, version 5.1 EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, ... Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 2007 | 606* | 2007 |
| Time-dependent density functional theory for radicals: An improved description of excited states with substantial double excitation character S Hirata, M Head-Gordon Chemical physics letters 302 (5-6), 375-382, 1999 | 536 | 1999 |
| Tensor contraction engine: Abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theories S Hirata The Journal of Physical Chemistry A 107 (46), 9887-9897, 2003 | 472 | 2003 |
| Exact exchange treatment for molecules in finite-basis-set Kohn-Sham theory S Ivanov, S Hirata, RJ Bartlett Physical Review Letters 83 (26), 5455, 1999 | 341 | 1999 |
| Excitation energies from time-dependent density functional theory for linear polyene oligomers: butadiene to decapentaene CP Hsu, S Hirata, M Head-Gordon The Journal of Physical Chemistry A 105 (2), 451-458, 2001 | 323 | 2001 |
| Higher-order equation-of-motion coupled-cluster methods S Hirata The Journal of chemical physics 121 (1), 51-59, 2004 | 273 | 2004 |
| Synthesis of high-performance parallel programs for a class of ab initio quantum chemistry models G Baumgartner, A Auer, DE Bernholdt, A Bibireata, V Choppella, ... Proceedings of the IEEE 93 (2), 276-292, 2005 | 258 | 2005 |
| Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene S Hirata, TJ Lee, M Head-Gordon The Journal of chemical physics 111 (19), 8904-8912, 1999 | 252 | 1999 |
| NWCHEM, a computational chemistry package for parallel computers, Version 4.6 TP Straatsma, E Apra, TL Windus, EJ Bylaska, W de Jong, S Hirata, ... Pacific Northwest National Laboratory, Richland, Washington, 99352-0999, 2004 | 238 | 2004 |
| Configuration interaction singles, time-dependent Hartree–Fock, and time-dependent density functional theory for the electronic excited states of extended systems S Hirata, M Head-Gordon, RJ Bartlett The Journal of Chemical Physics 111 (24), 10774-10786, 1999 | 231 | 1999 |
| Can optimized effective potentials be determined uniquely? S Hirata, S Ivanov, I Grabowski, RJ Bartlett, K Burke, JD Talman The Journal of Chemical Physics 115 (4), 1635-1649, 2001 | 229 | 2001 |
| Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis S Hirata, M Nooijen, I Grabowski, RJ Bartlett The Journal of Chemical Physics 114 (9), 3919-3928, 2001 | 198 | 2001 |
| The exchange-correlation potential in ab initio density functional theory RJ Bartlett, I Grabowski, S Hirata, S Ivanov The Journal of chemical physics 122 (3), 2005 | 196 | 2005 |
| Combined coupled-cluster and many-body perturbation theories S Hirata, PD Fan, AA Auer, M Nooijen, P Piecuch The Journal of chemical physics 121 (24), 12197-12207, 2004 | 195 | 2004 |
| It takes more than an imine: the role of the central atom on the electron-accepting ability of benzotriazole and benzothiadiazole oligomers DG Patel, F Feng, Y Ohnishi, KA Abboud, S Hirata, KS Schanze, ... Journal of the American Chemical Society 134 (5), 2599-2612, 2012 | 179 | 2012 |
| Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional I Grabowski, S Hirata, S Ivanov, RJ Bartlett The Journal of chemical physics 116 (11), 4415-4425, 2002 | 173 | 2002 |
rodney bartlettgraduate research professor, university of floridEmail verificata su qtp.ufl.edu
