| 1 |
pK-Yay: A Black-Box Method Using Density Functional Theory and Implicit Solvation Models to Compute Aqueous pK(a) Values of Weak and Strong Acids
Pereira RW, Ramabhadran RO
Journal of Physical Chemistry A, 124(43), 9061, 2020 |
| 2 |
Theoretical Investigation of a Vital Step in the Gas-Phase Formation of Interstellar Ammonia NH2+ + H-2 -> NH3+ + H
Mohandas S, Ramabhadran RO, Kumar SS
Journal of Physical Chemistry A, 124(41), 8373, 2020 |
| 3 |
Metal-Ion- and Hydrogen-Bond-Mediated Interstellar Prebiotic Chemistry: The First Step in the Formose Reaction
Thripati S, Ramabhadran RO
Journal of Physical Chemistry A, 121(45), 8659, 2017 |
| 4 |
C vs N: Which End of the Cyanide Anion Is a Better Hydrogen Bond Acceptor?
Ramabhadran RO, Hua YR, Flood AH, Raghavachari K
Journal of Physical Chemistry A, 118(35), 7418, 2014 |
| 5 |
Accurate and Computationally Efficient Prediction of Thermochemical Properties of Biomolecules Using the Generalized Connectivity-Based Hierarchy
Sengupta A, Ramabhadran RO, Raghavachari K
Journal of Physical Chemistry B, 118(32), 9631, 2014 |
| 6 |
An Overlooked yet Ubiquitous Fluoride Congenitor: Binding Bifluoride in Triazolophanes Using Computer-Aided Design
Ramabhadran RO, Liu Y, Hua YR, Ciardi M, Flood AH, Raghavachari K
Journal of the American Chemical Society, 136(13), 5078, 2014 |
| 7 |
Application of the Generalized Connectivity-Based Hierarchy to Biomonomers: Enthalpies of Formation of Cysteine and Methionine
Ramabhadran RO, Sengupta A, Raghavachari K
Journal of Physical Chemistry A, 117(23), 4973, 2013 |
| 8 |
New Insights on Photocatalytic H-2 Liberation from Water Using Transition-Metal Oxides: Lessons from Cluster Models of Molybdenum and Tungsten Oxides
Ramabhadran RO, Mann JE, Waller SE, Rothgeb DW, Jarrold CC, Raghavachari K
Journal of the American Chemical Society, 135(45), 17039, 2013 |
| 9 |
Fluxionality in the Chemical Reactions of Transition Metal Oxide Clusters: The Role of Metal, Spin State, and the Reactant Molecule
Ramabhadran RO, Becher EL, Chowdhury A, Raghavachari K
Journal of Physical Chemistry A, 116(26), 7189, 2012 |
| 10 |
Connectivity-Based Hierarchy for Theoretical Thermochemistry: Assessment Using Wave Function-Based Methods
Ramabhadran RO, Raghavachari K
Journal of Physical Chemistry A, 116(28), 7531, 2012 |
