| Fluorescent porous organic frameworks containing molecular rotors for size-selective recognition J Dong, AK Tummanapelli, X Li, S Ying, H Hirao, D Zhao Chemistry of Materials 28 (21), 7889-7897, 2016 | 101 | 2016 |
| Dissociation constants of weak acids from ab initio molecular dynamics using metadynamics: Influence of the inductive effect and hydrogen bonding on p K a Values AK Tummanapelli, S Vasudevan The Journal of Physical Chemistry B 118 (47), 13651-13657, 2014 | 58 | 2014 |
| Ab Initio MD Simulations of the Brønsted Acidity of Glutathione in Aqueous Solutions: Predicting pKa Shifts of the Cysteine Residue AK Tummanapelli, S Vasudevan The Journal of Physical Chemistry B 119 (49), 15353-15358, 2015 | 54 | 2015 |
| Estimating successive p K a values of polyprotic acids from ab initio molecular dynamics using metadynamics: the dissociation of phthalic acid and its isomers AK Tummanapelli, S Vasudevan Physical Chemistry Chemical Physics 17 (9), 6383-6388, 2015 | 43 | 2015 |
| Molecular weight fractionation by confinement of polymer in one-dimensional pillar [5] arene channels T Ogoshi, R Sueto, M Yagyu, R Kojima, T Kakuta, T Yamagishi, K Doitomi, ... Nature Communications 10 (1), 479, 2019 | 38 | 2019 |
| Ab Initio Molecular Dynamics Simulations of Amino Acids in Aqueous Solutions: Estimating pKa Values from Metadynamics Sampling AK Tummanapelli, S Vasudevan The Journal of Physical Chemistry B 119 (37), 12249-12255, 2015 | 31 | 2015 |
| Communication: Benzene dimer—The free energy landscape A Kumar Tummanapelli, S Vasudevan The Journal of Chemical Physics 139 (20), 2013 | 25 | 2013 |
| Spectroscopic and computational investigations on the origin of charge transfer between included neutral guest molecules and a functionalized anionic layered host D Dutta, AK Tummanapelli Physical Chemistry Chemical Physics 18 (32), 22379-22389, 2016 | 7 | 2016 |
| The multiple dissociation constants of glutathione disulfide: Interpreting experimental pH-titration curves with ab initio MD simulations V Arunachalam, AK Tummanapelli, S Vasudevan Physical Chemistry Chemical Physics 21 (18), 9212-9217, 2019 | 6 | 2019 |
| Charge-transfer-driven inclusion of neutral TCNQ molecules in the galleries of a layered double hydroxide: an experimental and computational study D Dutta, AK Tummanapelli, S Vasudevan The Journal of Physical Chemistry C 117 (8), 3930-3939, 2013 | 5 | 2013 |
| Response to “Comment on ‘Communication: Benzene dimer–-The free energy landscape’”[J. Chem. Phys. 140, 227101 (2014)] AK Tummanapelli, S Vasudevan The Journal of Chemical Physics 140 (22), 2014 | 3 | 2014 |
| Enhancing silicon-nitride formation through ammonolysis of silanes with pseudo-halide substituents AK Tummanapelli, Y Chen, MW Wong Physical Chemistry Chemical Physics 26 (5), 4395-4402, 2024 | 1 | 2024 |
| Chalcogen precursors for deposition of silicon nitride CK Barik, M Haverty, M Kaliappan, C Trinh, BJ Bhuyan, J Sudijono, ... US Patent App. 18/134,802, 2023 | | 2023 |
| Chalcogen precursors for deposition of silicon nitride CK Barik, M Haverty, M Kaliappan, C Trinh, BJ Bhuyan, J Sudijono, ... US Patent 11,658,025, 2023 | | 2023 |
| Novel oxidants and strained-ring precursors CK Barik, DWY Yong, J Sudijono, C Trinh, BJ Bhuyan, M Haverty, ... US Patent App. 17/355,154, 2022 | | 2022 |
| Ab Initio Molecular Dynamics Studies of Bronsted Acid-Base Chemistry in Aqueous Solutions AK Tummanapelli | | 2018 |
