| Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene SG Srinivasan, ACT Van Duin, P Ganesh The Journal of Physical Chemistry A 119 (4), 571-580, 2015 | 297 | 2015 |
| Thermal properties of fluorinated graphene SK Singh, SG Srinivasan, M Neek-Amal, S Costamagna, ACT Van Duin, ... Physical Review B 87 (10), 104114, 2013 | 126 | 2013 |
| Molecular-dynamics-based study of the collisions of hyperthermal atomic oxygen with graphene using the ReaxFF reactive force field S Goverapet Srinivasan, ACT van Duin The Journal of Physical Chemistry A 115 (46), 13269-13280, 2011 | 122 | 2011 |
| Oxygen interactions with silica surfaces: Coupled cluster and density functional investigation and the development of a new ReaxFF potential AD Kulkarni, DG Truhlar, S Goverapet Srinivasan, ACT Van Duin, ... The Journal of Physical Chemistry C 117 (1), 258-269, 2013 | 115 | 2013 |
| Graphene to fluorographene and fluorographane: a theoretical study R Paupitz, PAS Autreto, SB Legoas, SG Srinivasan, ACT van Duin, ... Nanotechnology 24 (3), 035706, 2013 | 88 | 2013 |
| Bulk and surface DFT investigations of inorganic halide perovskites screened using machine learning and materials property databases D Jain, S Chaube, P Khullar, SG Srinivasan, B Rai Physical Chemistry Chemical Physics 21 (35), 19423-19436, 2019 | 62 | 2019 |
| Large scale computational chemistry modeling of the oxidation of highly oriented pyrolytic graphite S Poovathingal, TE Schwartzentruber, SG Srinivasan, ACT Van Duin The Journal of Physical Chemistry A 117 (13), 2692-2703, 2013 | 55 | 2013 |
| Lead-free, stable mixed halide double perovskites Cs2AgBiBr6 and Cs2AgBiBr6− xClx–A detailed theoretical and experimental study MK Chini, SG Srinivasan, NK Tailor, D Salahub, S Satapathi Chemical Physics 529, 110547, 2020 | 48 | 2020 |
| Ni on the CeO 2 (110) and (100) surfaces: adsorption vs. substitution effects on the electronic and geometric structures and oxygen vacancies WQ Li, SG Srinivasan, DR Salahub, T Heine Physical Chemistry Chemical Physics 18 (16), 11139-11149, 2016 | 43 | 2016 |
| A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry SG Srinivasan, R Shivaramaiah, PRC Kent, AG Stack, R Riman, ... Physical Chemistry Chemical Physics 19 (11), 7820-7832, 2017 | 34 | 2017 |
| Crystal structures, surface stability, and water adsorption energies of La-bastnäsite via density functional theory and experimental studies SG Srinivasan, R Shivaramaiah, PRC Kent, AG Stack, A Navrotsky, ... The Journal of Physical Chemistry C 120 (30), 16767-16781, 2016 | 31 | 2016 |
| Determination of a density functional tight binding model with an extended basis set and three-body repulsion for carbon under extreme pressures and temperatures N Goldman, S Goverapet Srinivasan, S Hamel, LE Fried, M Gaus, ... The Journal of Physical Chemistry C 117 (15), 7885-7894, 2013 | 30 | 2013 |
| Direction dependent etching of diamond surfaces by hyperthermal atomic oxygen: A ReaxFF based molecular dynamics study SG Srinivasan, ACT Van Duin Carbon 82, 314-326, 2015 | 29 | 2015 |
| Thermodynamic, Spectroscopic, and Computational Studies of f-Element Complexation by N-Hydroxyethyl-diethylenetriamine-N,N′,N″,N″-tetraacetic Acid TS Grimes, CR Heathman, S Jansone-Popova, VS Bryantsev, ... Inorganic Chemistry 56 (3), 1722-1733, 2017 | 26 | 2017 |
| Applied machine learning for predicting the lanthanide-ligand binding affinities S Chaube, S Goverapet Srinivasan, B Rai Scientific reports 10 (1), 14322, 2020 | 23 | 2020 |
| Absolute molecular orientation of isopropanol at Ceria (100) surfaces: Insight into catalytic selectivity from the interfacial structure B Doughty, S Goverapet Srinivasan, VS Bryantsev, D Lee, HN Lee, YZ Ma, ... The Journal of Physical Chemistry C 121 (26), 14137-14146, 2017 | 22 | 2017 |
| A density functional tight binding model with an extended basis set and three-body repulsion for hydrogen under extreme thermodynamic conditions SG Srinivasan, N Goldman, I Tamblyn, S Hamel, M Gaus The Journal of Physical Chemistry A 118 (29), 5520-5528, 2014 | 20 | 2014 |
| On utility of space-borne vector magnetic measurements in crustal studies AK Agarwal, BP Singh, RG Rastogi, S Srinivasan Physics of the earth and planetary interiors 41 (4), 260-268, 1986 | 16 | 1986 |
| Mineral–Water Interface Structure of Xenotime (YPO4) {100} AG Stack, JE Stubbs, SG Srinivasan, S Roy, VS Bryantsev, PJ Eng, ... The Journal of Physical Chemistry C 122 (35), 20232-20243, 2018 | 13 | 2018 |
| Understanding flotation processes at the atomic scale using density functional theory–A case study on adsorption of 2-Mercaptobenzothiazole on chalcopyrite and pyrite surfaces D Kumar, SG Srinivasan, V Jain, B Rai Applied Surface Science 579, 152112, 2022 | 12 | 2022 |
Adri van DuinDistinguished Professor of Mechanical Engineering, Penn State UniversityVerified email at psu.edu
