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Raghunath O. Ramabhadran, Ph.D. - Publications

Affiliations: 
2014 Chemistry Indiana University, Bloomington, Bloomington, IN, United States 
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26 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Pereira RW, Ramabhadran RO. Accurate Computation of Aqueous ps of Biologically Relevant Organic Acids: Overcoming the Challenges Posed by Multiple Conformers, Tautomeric Equilibria, and Disparate Functional Groups with the Fully Black-Box p-Yay Method. The Journal of Physical Chemistry. A. 127: 9121-9138. PMID 37862610 DOI: 10.1021/acs.jpca.3c02977  0.735
2023 Pereira RW, Joshi K, Ramabhadran RO. Intrinsic vs Reaction-Driven Fluxionality in Transition-Metal Oxide Clusters: What Does Probing the Dynamics of MO (M = Mo and W) Reacting with HO Teach Us? The Journal of Physical Chemistry. A. 127: 4650-4659. PMID 37204187 DOI: 10.1021/acs.jpca.3c01479  0.728
2021 Thripati S, Ramabhadran RO. Pathways for the Formation of Formamide, a Prebiotic Biomonomer: Metal-Ions in Interstellar Gas-Phase Chemistry. The Journal of Physical Chemistry. A. 125: 3457-3472. PMID 33861935 DOI: 10.1021/acs.jpca.1c02132  0.697
2020 Pereira RW, Ramabhadran RO. pK-Yay: A Black-Box Method Using Density Functional Theory and Implicit Solvation Models to Compute Aqueous p Values of Weak and Strong Acids. The Journal of Physical Chemistry. A. 124: 9061-9074. PMID 32970437 DOI: 10.1021/acs.jpca.0c06298  0.719
2020 M S, Ramabhadran RO, S SK. Theoretical Investigation of a Vital Step in the Gasphase Formation of Interstellar Ammonia: NH + H → NH + H. The Journal of Physical Chemistry. A. PMID 32870677 DOI: 10.1021/Acs.Jpca.0C05019  0.424
2017 Thripati S, Ramabhadran RO. Metal-Ion- and Hydrogen-Bond-Mediated Interstellar Prebiotic Chemistry: The First Step in the Formose Reaction. The Journal of Physical Chemistry. A. PMID 29058895 DOI: 10.1021/acs.jpca.7b08002  0.734
2015 Sengupta A, Ramabhadran RO, Raghavachari K. Breaking a bottleneck: Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational cost. Journal of Computational Chemistry. PMID 26280676 DOI: 10.1002/Jcc.24050  0.731
2014 Ramabhadran RO, Raghavachari K. The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistry. Accounts of Chemical Research. 47: 3596-604. PMID 25393551 DOI: 10.1021/Ar500294S  0.578
2014 Sengupta A, Ramabhadran RO, Raghavachari K. Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchy. The Journal of Physical Chemistry. B. 118: 9631-43. PMID 25068299 DOI: 10.1021/Jp505544Y  0.744
2014 Ramabhadran RO, Hua Y, Flood AH, Raghavachari K. C vs N: which end of the cyanide anion is a better hydrogen bond acceptor? The Journal of Physical Chemistry. A. 118: 7418-23. PMID 24707902 DOI: 10.1021/Jp412816W  0.521
2014 Ramabhadran RO, Liu Y, Hua Y, Ciardi M, Flood AH, Raghavachari K. An overlooked yet ubiquitous fluoride congenitor: binding bifluoride in triazolophanes using computer-aided design. Journal of the American Chemical Society. 136: 5078-89. PMID 24559019 DOI: 10.1021/Ja500125R  0.502
2014 Ferguson GA, Ramabhadran RO, Than CTL, Paradise RK, Raghavachari K. 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 Journal of Physical Chemistry C. 118: 8379-8386. DOI: 10.1021/Jp4128258  0.703
2013 Ramabhadran RO, Raghavachari K. Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy. Journal of Chemical Theory and Computation. 9: 3986-94. PMID 26592394 DOI: 10.1021/Ct400465Q  0.547
2013 Ramabhadran RO, Mann JE, Waller SE, Rothgeb DW, Jarrold CC, Raghavachari K. New insights on photocatalytic H2 liberation from water using transition-metal oxides: lessons from cluster models of molybdenum and tungsten oxides. Journal of the American Chemical Society. 135: 17039-51. PMID 24171388 DOI: 10.1021/Ja4076309  0.564
2013 Ramabhadran RO, Sengupta A, Raghavachari K. Application of the generalized connectivity-based hierarchy to biomonomers: enthalpies of formation of cysteine and methionine. The Journal of Physical Chemistry. A. 117: 4973-80. PMID 23697551 DOI: 10.1021/Jp403123C  0.754
2013 Ramabhadran RO, Raghavachari K. Extrapolation to the gold-standard in quantum chemistry: Computationally efficient and accurate CCSD(T) energies for large molecules using an automated thermochemical hierarchy Journal of Chemical Theory and Computation. 9: 3986-3994. DOI: 10.1021/ct400465q  0.431
2012 Ramabhadran RO, Becher EL, Chowdhury A, Raghavachari K. Fluxionality in the chemical reactions of transition metal oxide clusters: the role of metal, spin state, and the reactant molecule. The Journal of Physical Chemistry. A. 116: 7189-95. PMID 22668249 DOI: 10.1021/Jp303593D  0.564
2012 Ramabhadran RO, Raghavachari K. Connectivity-Based Hierarchy for theoretical thermochemistry: assessment using wave function-based methods. The Journal of Physical Chemistry. A. 116: 7531-7. PMID 22571375 DOI: 10.1021/Jp301421A  0.593
2011 Ramabhadran RO, Raghavachari K. Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy. Journal of Chemical Theory and Computation. 7: 2094-2103. PMID 26606481 DOI: 10.1021/Ct200279Q  0.575
2011 McDonald KP, Ramabhadran RO, Lee S, Raghavachari K, Flood AH. Polarized naphthalimide CH donors enhance Cl- binding within an aryl-triazole receptor. Organic Letters. 13: 6260-3. PMID 22054048 DOI: 10.1021/Ol202729Z  0.452
2011 Dye DF, Köpke T, Ramabhadran RO, Raghavachari K, Zaleski JM. Gating the mechanistic pathway to the elusive 4-membered ring azeteoporphyrin. Journal of the American Chemical Society. 133: 13110-20. PMID 21718070 DOI: 10.1021/Ja203451K  0.55
2011 Ramabhadran RO, Hua Y, Li YJ, Flood AH, Raghavachari K. From atomic to molecular anions: a neutral receptor captures cyanide using strong C-H hydrogen bonds. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 9123-9. PMID 21710678 DOI: 10.1002/Chem.201100793  0.554
2011 Hua Y, Ramabhadran RO, Karty JA, Raghavachari K, Flood AH. Two levels of conformational pre-organization consolidate strong CH hydrogen bonds in chloride-triazolophane complexes. Chemical Communications (Cambridge, England). 47: 5979-81. PMID 21523308 DOI: 10.1039/C1Cc10428D  0.498
2011 Hua Y, Ramabhadran RO, Uduehi EO, Karty JA, Raghavachari K, Flood AH. Aromatic and aliphatic CH hydrogen bonds fight for chloride while competing alongside ion pairing within triazolophanes. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 312-21. PMID 21207627 DOI: 10.1002/Chem.201002340  0.538
2011 Ramabhadran RO, Raghavachari K. Theoretical thermochemistry for organic molecules: Development of the generalized connectivity-based hierarchy Journal of Chemical Theory and Computation. 7: 2094-2103. DOI: 10.1021/ct200279q  0.438
2010 Ramabhadran RO, Mayhall NJ, Raghavachari K. Proton hop paving the way for hydroxyl migration: Theoretical elucidation of fluxionality in transition-metal oxide clusters Journal of Physical Chemistry Letters. 1: 3066-3071. DOI: 10.1021/Jz1012033  0.712
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