Raghunath O. Ramabhadran

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Breaking a bottleneck: Accurate extrapolation to “gold standard” CCSD(T) energies for large open shell organic radicals at reduced computational cost

Krishnan Raghavachari, Arkajyoti Sengupta, Raghunath O. Ramabhadran, 2016, J. Comput. Chem..

pK-Yay: A Black-Box Method using Density Functional Theory and Implicit Solvation Models to Compute Aqueous pKas of Weak and Strong Acids.

Raghunath O. Ramabhadran, Roshni Willita Pereira, Roshni W. Pereira, 2020, The journal of physical chemistry. A.

Weak Interactions in Interstellar Chemistry: How Do Open Shell Molecules Interact with Closed Shell Molecules?

Raghunath O. Ramabhadran, K. Gopalsamy, Sorakayala Thripati, 2019, ACS Earth and Space Chemistry.

Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchy.

Raghunath O. Ramabhadran, K. Raghavachari, Arkajyoti Sengupta, 2014, The journal of physical chemistry. B.

The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistry.

Raghunath O. Ramabhadran, K. Raghavachari, 2014, Accounts of chemical research.

An overlooked yet ubiquitous fluoride congenitor: binding bifluoride in triazolophanes using computer-aided design.

Raghunath O. Ramabhadran, K. Raghavachari, A. Flood, 2014, Journal of the American Chemical Society.

Gating the mechanistic pathway to the elusive 4-membered ring azeteoporphyrin.

Raghunath O. Ramabhadran, K. Raghavachari, J. Zaleski, 2011, Journal of the American Chemical Society.

New insights on photocatalytic H2 liberation from water using transition-metal oxides: lessons from cluster models of molybdenum and tungsten oxides.

Raghunath O. Ramabhadran, K. Raghavachari, David W. Rothgeb, 2013, Journal of the American Chemical Society.

An unusual [4 + 4] cycloadduct from an o-quinodimethane : characterisation and computational studies

Raghunath O. Ramabhadran, S. Collier, R. Bates, 2018 .

A mistake based approach probing students’ understanding of PV-type work in thermodynamics

Raghunath O. Ramabhadran, 2017 .

Aza-PNA: Engineering E-Rotamer Selectivity Directed by Intramolecular H-bonding.

Raghunath O. Ramabhadran, K. Ganesh, A. Shiraj, 2022, Organic letters.

Studying the impact of diagonal-doping on thermal stability of main-group metal clusters via Born Oppenheimer molecular dynamics

Raghunath O. Ramabhadran, Krati Joshi, 2022, Molecular Physics.

From atomic to molecular anions: a neutral receptor captures cyanide using strong C-H hydrogen bonds.

Raghunath O. Ramabhadran, K. Raghavachari, A. Flood, 2011, Chemistry.

Possible Role of Metal-Ions in the Chemistry of Prochirality and the Origin of Chirality in the Interstellar Medium

Raghunath O. Ramabhadran, Sorakayala Thripati, Romel Gautam, 2023, ACS Earth and Space Chemistry.

C vs N: which end of the cyanide anion is a better hydrogen bond acceptor?

Raghunath O. Ramabhadran, K. Raghavachari, A. Flood, 2014, The journal of physical chemistry. A.

Metal-Ion- and Hydrogen-Bond-Mediated Interstellar Prebiotic Chemistry: The First Step in the Formose Reaction.

Raghunath O. Ramabhadran, Sorakayala Thripati, 2017, The journal of physical chemistry. A.

Aromatic and aliphatic CH hydrogen bonds fight for chloride while competing alongside ion pairing within triazolophanes.

Raghunath O. Ramabhadran, K. Raghavachari, A. Flood, 2011, Chemistry.

Polarized naphthalimide CH donors enhance Cl- binding within an aryl-triazole receptor.

Raghunath O. Ramabhadran, K. Raghavachari, A. Flood, 2011, Organic letters.

Two levels of conformational pre-organization consolidate strong CH hydrogen bonds in chloride-triazolophane complexes.

Raghunath O. Ramabhadran, K. Raghavachari, A. Flood, 2011, Chemical communications.

Improving physical properties via C-H oxidation: chemical and enzymatic approaches.

Raghunath O. Ramabhadran, K. Houk, Zhiwei Guo, 2014, Angewandte Chemie.

Enzymatic hydroxylation of an unactivated methylene C–H bond guided by molecular dynamics simulations

Raghunath O. Ramabhadran, Alison R. H. Narayan, K. Houk, 2015, Nature Chemistry.

How an early or late transition state impacts the stereoselectivity of tetrahydropyran formation by intramolecular oxa-Michael addition.

Raghunath O. Ramabhadran, R. Bates, D. Csókás, 2019, Organic & biomolecular chemistry.

Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy.

Krishnan Raghavachari, Raghunath O. Ramabhadran, Raghunath O. Ramabhadran, 2013, Journal of chemical theory and computation.

Connectivity-Based Hierarchy for theoretical thermochemistry: assessment using wave function-based methods.

Raghunath O. Ramabhadran, K. Raghavachari, 2012, The journal of physical chemistry. A.

Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy.

Raghunath O. Ramabhadran, K. Raghavachari, 2011, Journal of chemical theory and computation.

Theoretical Investigation of a Vital Step in the Gasphase Formation of Interstellar Ammonia: NH2+ + H2 → NH3+ + H.

Raghunath O. Ramabhadran, S. S. Kumar, Salvi Mohandas, 2020, The journal of physical chemistry. A.

Application of the generalized connectivity-based hierarchy to biomonomers: enthalpies of formation of cysteine and methionine.

Raghunath O. Ramabhadran, K. Raghavachari, Arkajyoti Sengupta, 2013, The journal of physical chemistry. A.

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

Raghunath O. Ramabhadran, Sorakayala Thripati, 2021, The journal of physical chemistry. A.

Supersaturated “water-in-salt” hybrid electrolyte towards building high voltage Na-ion capacitors with wide temperatures operation

Raghunath O. Ramabhadran, V. Aravindan, S. Madhavi, 2020 .

Reactions of Atomic Hydrogen with the Hydroxide- and Amine-Functionalized Si(100)-2×1 Surfaces: Accurate Modeling of Hydrogen Abstraction Reactions Using Density Functional Theory

Raghunath O. Ramabhadran, K. Raghavachari, G. Ferguson, 2014 .

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?

Raghunath O. Ramabhadran, Krati Joshi, Roshni W. Pereira, 2023, The journal of physical chemistry. A.

Fluxionality in the chemical reactions of transition metal oxide clusters: the role of metal, spin state, and the reactant molecule.

Raghunath O. Ramabhadran, K. Raghavachari, E. L. Becher, 2012, The journal of physical chemistry. A.

Proton Hop Paving the Way for Hydroxyl Migration: Theoretical Elucidation of Fluxionality in Transition-Metal Oxide Clusters

Raghunath O. Ramabhadran, K. Raghavachari, N. Mayhall, 2010 .

Gem-dimethyl peptide nucleic acid (α/β/γ-gdm-PNA) monomers: synthesis and the role of gdm-substituents in preferential stabilisation of Z/E-rotamers.

Raghunath O. Ramabhadran, K. Ganesh, Dhrubajyoti Datta, 2021, Organic & biomolecular chemistry.

Gating the mechanistic pathway to the elusive 4-membered ring azeteoporphyrin.

Raghunath O. Ramabhadran, K. Raghavachari, J. Zaleski, 2011, Journal of the American Chemical Society.

C vs N: which end of the cyanide anion is a better hydrogen bond acceptor?

Raghunath O. Ramabhadran, K. Raghavachari, A. Flood, 2014, The journal of physical chemistry. A.

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.

Raghunath O. Ramabhadran, Roshni W Pereira, 2023, The journal of physical chemistry. A.

Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy.

Raghunath O. Ramabhadran, K. Raghavachari, 2011, Journal of chemical theory and computation.

Molecular growth of PANH via intermolecular Coulombic decay

Raghunath O. Ramabhadran, S. Dutta, Y. Sajeev, 2023, Science advances.

Astro-electrochemistry of NH3 clusters and ice: e− trapping, stability, and electron transfer

Nathan J. DeYonker, Raghunath O. Ramabhadran, Marco Fioroni, 2024, Monthly Notices of the Royal Astronomical Society.