Raghunath O Ramabhadran

9PUBLICATIONS
10CO-AUTHORS
Computational chemistryAcceleratorsMetal cluster chemistryPolymers and plasticsTheoretical quantum chemistry
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Journal

Publications (9)

|Oct 20, 2023
Accurate Computation of Aqueous pKas of Biologically Relevant Organic Acids: Overcoming the Challenges Posed by Multiple Conformers, Tautomeric Equilibria, and Disparate Functional Groups with the Fully Black-Box pK-Yay Method.

Roshni W Pereira, Raghunath O Ramabhadran

|Jul 26, 2023
Molecular growth of PANH via intermolecular Coulombic decay.

Saroj Barik, Nihar Ranjan Behera, Saurav Dutta

|May 19, 2023
Intrinsic vs Reaction-Driven Fluxionality in Transition-Metal Oxide Clusters: What Does Probing the Dynamics of M3O6- (M = Mo and W) Reacting with H2O Teach Us?

Roshni W Pereira, Krati Joshi, Raghunath O Ramabhadran

|Oct 03, 2022
Aza-PNA: Engineering E-Rotamer Selectivity Directed by Intramolecular H-bonding.

Abdul Shiraj, Raghunath O Ramabhadran, Krishna N Ganesh

|Apr 16, 2021
Pathways for the Formation of Formamide, a Prebiotic Biomonomer: Metal-Ions in Interstellar Gas-Phase Chemistry.

Sorakayala Thripati, Raghunath O Ramabhadran

|Sep 24, 2020
pK-Yay: A Black-Box Method Using Density Functional Theory and Implicit Solvation Models to Compute Aqueous pKa Values of Weak and Strong Acids.

Roshni W Pereira, Raghunath O Ramabhadran

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Frequent Collaborators

1 joint publications

Shibdas Banerjee

1 joint publications

Akhilesh K Verma

1 joint publications

Salvi Mohandas

1 joint publications

S Sunil Kumar