| Recent developments in the general atomic and molecular electronic structure system GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ... The Journal of chemical physics 152 (15), 2020 | 883 | 2020 |
| PLEASE CITE THIS ARTIC LE AS DOI: 10.1063/5.0068530 M GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ... Sosonkina, V. Sundriyal, A. Tiwari, JL Galvez Vallejo, B. Westheimer, M …, 2020 | 117 | 2020 |
| Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: Application to excited-state … N Minezawa, N De Silva, F Zahariev, MS Gordon The Journal of chemical physics 134 (5), 2011 | 42 | 2011 |
| Improving e-Science with Interoperability of the e-Infrastructures EGEE and DEISA M Riedel, A Memon, M Memon, D Mallmann, A Streit, F Wolf, T Lippert, ... Proceedings of the 31st International Convention MIPRO, Conference on Grid …, 2008 | 41 | 2008 |
| ParFit: A Python-based object-oriented program for fitting molecular mechanics parameters to ab initio data F Zahariev, N De Silva, MS Gordon, TL Windus, M Pérez García Journal of Chemical Information and Modeling 57 (3), 391-396, 2017 | 27 | 2017 |
| Quantum chemistry common driver and databases (QCDB) and quantum chemistry engine (QCEngine): Automation and interoperability among computational chemistry programs DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ... The Journal of chemical physics 155 (20), 2021 | 26 | 2021 |
| Anharmonicity of Weakly Bound M+−H2 Complexes N De Silva, B Njegic, MS Gordon The Journal of Physical Chemistry A 115 (15), 3272-3278, 2011 | 23 | 2011 |
| Solvent Induced Shifts in the UV Spectrum of Amides N DeSilva, SY Willow, MS Gordon The Journal of Physical Chemistry A 117 (46), 11847–11855, 2013 | 22 | 2013 |
| Excited State Hydrogen Atom Transfer Reaction in Solvated 7-Hydroxy-4-Methylcoumarin N De Silva, N Minezawa, MS Gordon The Journal of Physical Chemistry B 117 (49), 15386–15394, 2013 | 21 | 2013 |
| Molecular recognition at mineral interfaces: implications for the beneficiation of rare earth ores JE Sutton, S Roy, AU Chowdhury, L Wu, AK Wanhala, N De Silva, ... ACS applied materials & interfaces 12 (14), 16327-16341, 2020 | 20 | 2020 |
| Conformations of organophosphine oxides N De Silva, F Zahariev, BP Hay, MS Gordon, TL Windus The Journal of Physical Chemistry A 119 (32), 8765-8773, 2015 | 19 | 2015 |
| A theoretical investigation on the isomerism and the NMR properties of thiosemicarbazones N Nuwan De Silva, TV Albu Central European Journal of Chemistry 5, 396-419, 2007 | 19 | 2007 |
| M. W loch, P. Xu, F. Zahariev, and MS Gordon GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ... J. Chem. Phys 152, 154102, 2020 | 11 | 2020 |
| Anharmonicity of Weakly Bound Li+–(H2)n (n = 1–3) Complexes N De Silva, B Njegic, MS Gordon The Journal of Physical Chemistry A 116 (49), 12148-12152, 2012 | 8 | 2012 |
| Application of a semi‐empirical dispersion correction for modeling water clusters N De Silva, MA Adreance, MS Gordon Journal of Computational Chemistry 40 (2), 310-315, 2019 | 7 | 2019 |
| Hybrid density functional theory investigation of a series of alloxan-based thiosemicarbazones and semicarbazones N Nuwan De Silva, EC Lisic, TV Albu Central European Journal of Chemistry 4, 646-665, 2006 | 4 | 2006 |
| Solvent phase optimizations improve correlations with experimental stability constants for aqueous lanthanide complexes A García Alejo, N De Silva, Y Liu, TL Windus, M Pérez García Solvent Extraction and Ion Exchange 41 (2), 241-251, 2023 | 2 | 2023 |
| Anharmonic vibrational computations with a quartic force field for curvilinear coordinates Y Harabuchi, R Tani, N De Silva, B Njegic, MS Gordon, T Taketsugu The Journal of Chemical Physics 151 (6), 2019 | 2 | 2019 |
| Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs M Gordon, T Windus, J Lee, N De Silva, TL Windus AIP Publishing, 2021 | | 2021 |
| Anharmonic vibrational computations with a quartic force field for curvilinear coordinates M Gordon, R Tani, N De Silva, B Njegic, MS Gordon, T Taketsugu American Institute of Physics, 2019 | | 2019 |
