| OpenMolcas: From source code to insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 15 (11), 5925-5964, 2019 | 721 | 2019 |
| Correlated-participating-orbitals pair-density functional method and application to multiplet energy splittings of main-group divalent radicals JL Bao, A Sand, L Gagliardi, DG Truhlar Journal of chemical theory and computation 12 (9), 4274-4283, 2016 | 67 | 2016 |
| Synthesis and photophysics of benzotexaphyrin: a near-infrared emitter and photosensitizer T Lu, P Shao, I Mathew, A Sand, W Sun Journal of the American Chemical Society 130 (47), 15782-15783, 2008 | 57 | 2008 |
| Analytic gradients for complete active space pair-density functional theory AM Sand, CE Hoyer, K Sharkas, KM Kidder, R Lindh, DG Truhlar, ... Journal of Chemical Theory and Computation 14 (1), 126-138, 2018 | 55 | 2018 |
| The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... Journal of Chemical Theory and Computation 19 (20), 6933-6991, 2023 | 53 | 2023 |
| Synthesis and characterization of WS2 nanotube supported cobalt catalyst for hydrodesulfurization Y Tsverin, R Popovitz-Biro, Y Feldman, R Tenne, MR Komarneni, Z Yu, ... Materials Research Bulletin 47 (7), 1653-1660, 2012 | 46 | 2012 |
| Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene AM Sand, DG Truhlar, L Gagliardi The Journal of Chemical Physics 146 (3), 2017 | 40 | 2017 |
| Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene AM Sand, CA Schwerdtfeger, DA Mazziotti The Journal of Chemical Physics 136 (3), 2012 | 38 | 2012 |
| Possible effect of carbon nanotube diameter on gas–surface interactions–The case of benzene, water, and n-pentane adsorption on SWCNTs at ultra-high vacuum conditions M Komarneni, A Sand, J Goering, U Burghaus, M Lu, LM Veca, YP Sun Chemical Physics Letters 476 (4-6), 227-231, 2009 | 31 | 2009 |
| State-interaction pair-density functional theory AM Sand, CE Hoyer, DG Truhlar, L Gagliardi The Journal of chemical physics 149 (2), 2018 | 29 | 2018 |
| Adsorption of Thiophene on Inorganic MoS2 Fullerene-Like Nanoparticles M Komarneni, A Sand, U Burghaus Catalysis letters 129, 66-70, 2009 | 22 | 2009 |
| Enhanced computational efficiency in the direct determination of the two-electron reduced density matrix from the anti-Hermitian contracted Schrödinger equation with … AM Sand, DA Mazziotti The Journal of Chemical Physics 143 (13), 2015 | 21 | 2015 |
| Analytic gradients for state-averaged multiconfiguration pair-density functional theory TR Scott, MR Hermes, AM Sand, MS Oakley, DG Truhlar, L Gagliardi The Journal of chemical physics 153 (1), 2020 | 16 | 2020 |
| Calculation of chemical reaction barrier heights by multiconfiguration pair-density functional theory with correlated participating orbitals AM Sand, KM Kidder, DG Truhlar, L Gagliardi The Journal of Physical Chemistry A 123 (45), 9809-9817, 2019 | 15 | 2019 |
| Adsorption kinetics of methanol in carbon nanotubes revisited–solvent effects and pitfalls in ultra-high vacuum surface science experiments M Komarneni, A Sand, J Goering, U Burghaus Chemical Physics Letters 473 (1-3), 131-134, 2009 | 13 | 2009 |
| Parametric two-electron reduced-density-matrix method with application to diradical rectangular H4 AM Sand, DA Mazziotti Computational and Theoretical Chemistry 1003, 44-49, 2013 | 11 | 2013 |
| Adsorption and reaction kinetics of small organic molecules on WS2 nanotubes: An ultra-high vacuum study M Komarneni, A Sand, P Nevin, A Zak, U Burghaus Chemical Physics Letters 479 (1-3), 109-112, 2009 | 11 | 2009 |
| Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states TR Scott, MS Oakley, MR Hermes, AM Sand, R Lindh, DG Truhlar, ... The Journal of chemical physics 154 (7), 2021 | 9 | 2021 |
| Effect of molecular-orbital rotations on ground-state energies in the parametric two-electron reduced density matrix method AM Sand, DA Mazziotti The Journal of Chemical Physics 138 (24), 2013 | 9 | 2013 |
| Adsorption kinetics of small organic molecules on thick and thinner layers of carbon nanotubes M Komarneni, A Sand, M Lu, U Burghaus Chemical Physics Letters 470 (4-6), 300-303, 2009 | 8 | 2009 |
