Krishnan Raghavachari, PhD - Related publications

Indiana University, Bloomington, Bloomington, IN, United States 
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50 most relevant papers in past 60 days:
Year Citation  Score
2020 Mosquera MA, Jones LO, Borca CH, Ratner MA, Schatz GC. Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations. The Journal of Physical Chemistry. A. PMID 32543853 DOI: 10.1021/acs.jpca.0c03596   
2020 Kaviani S, Izadyar M, Housaindokht MR. A DFT study on the metal ion selectivity of deferiprone complexes. Computational Biology and Chemistry. 86: 107267. PMID 32470911 DOI: 10.1016/j.compbiolchem.2020.107267   
2020 Armentrout PB, Chang YC, Ng CY. What is the Bond Dissociation Energy of Vanadium Hydride Cation? The Journal of Physical Chemistry. A. PMID 32501684 DOI: 10.1021/acs.jpca.0c04517   
2020 He Y, Zhang H, Lv M. The strategy for improving the stability of nitroform derivatives-high-energetic oxidant based on hexanitroethane. Journal of Molecular Modeling. 26: 181. PMID 32572642 DOI: 10.1007/s00894-020-04451-z   
2020 Wang J, Cao D, Tang C, Chen X, Sun H, Hou T. Fast and Accurate Prediction of Partial Charges Using Atom-Path-Descriptor-based Machine Learning. Bioinformatics (Oxford, England). PMID 32525553 DOI: 10.1093/bioinformatics/btaa566   
2020 Xiong XG, Liu HT. Anion Photoelectron Spectroscopy and Theoretical Study of HAuCN and [HAuCN]: Spin-Orbit Coupling and Low-Lying Excited States. The Journal of Physical Chemistry. A. PMID 32407628 DOI: 10.1021/acs.jpca.0c01707   
2020 Liu J, He X. Fragment-based quantum mechanical approach to biomolecules, molecular clusters, molecular crystals and liquids. Physical Chemistry Chemical Physics : Pccp. PMID 32459230 DOI: 10.1039/d0cp01095b   
2020 McNeill AS, Zhan CG, Appel AM, Stanbury DM, Dixon DA. The H•/H Redox Couple and Absolute Hydration Energy of H. The Journal of Physical Chemistry. A. PMID 32574051 DOI: 10.1021/acs.jpca.0c03833   
2020 Hillman ZE, Tanski JM, Roberts A. Crystal and geometry-optimized structure of an anthracene-based Diels-Alder adduct. Acta Crystallographica. Section C, Structural Chemistry. 76: 639-646. PMID 32624510 DOI: 10.1107/S2053229620008128   
2020 Elsaidi HR, Wiebe LI, Kumar P. A Simple Computational Tool for Accurate, Quantitative Prediction of One-Electron Reduction Potentials of Hypoxia-Activated Tirapazamine Analogues. Journal of Pharmacy & Pharmaceutical Sciences : a Publication of the Canadian Society For Pharmaceutical Sciences, Societe Canadienne Des Sciences Pharmaceutiques. 23: 231-242. PMID 32574141 DOI: 10.18433/jpps30602   
2020 Yamamoto Y, Romero S, Baruah T, Zope RR. Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions. The Journal of Chemical Physics. 152: 174112. PMID 32384855 DOI: 10.1063/5.0004738   
2020 Shi H, Gong L, Liu C, Lu LN, Yang ZZ. ABEEM/MM Models for OH-(HO) Clusters and Aqueous OH: Structures, Charge Distributions, and Binding Energies. The Journal of Physical Chemistry. A. PMID 32520555 DOI: 10.1021/acs.jpca.0c03941   
2020 Khalid M, Ali A, Rehman MFU, Mustaqeem M, Ali S, Khan MU, Asim S, Ahmad N, Saleem M. Exploration of Noncovalent Interactions, Chemical Reactivity, and Nonlinear Optical Properties of Piperidone Derivatives: A Concise Theoretical Approach. Acs Omega. 5: 13236-13249. PMID 32548510 DOI: 10.1021/acsomega.0c01273   
2020 Corry TA, O'Malley PJ. Electronic-Level View of O-O Bond Formation in Nature's Water Oxidizing Complex. The Journal of Physical Chemistry Letters. 11: 4221-4225. PMID 32374174 DOI: 10.1021/acs.jpclett.0c00794   
2020 Saha M, Rahman MS, Hossain MN, Raynie DE, Halim MA. Molecular and Spectroscopic Insights of a Choline Chloride Based Therapeutic Deep Eutectic Solvent. The Journal of Physical Chemistry. A. PMID 32396354 DOI: 10.1021/acs.jpca.0c00851   
2020 Dandu NK, Ward L, Assary RS, Redfern PC, Narayanan B, Foster IT, Curtiss LA. Quantum Chemically Informed Machine Learning: Prediction of Energies of Organic Molecules with 10 to 14 Non-Hydrogen Atoms. The Journal of Physical Chemistry. A. PMID 32539388 DOI: 10.1021/acs.jpca.0c01777   
2020 Giner E, Scemama A, Loos PF, Toulouse J. A basis-set error correction based on density-functional theory for strongly correlated molecular systems. The Journal of Chemical Physics. 152: 174104. PMID 32384859 DOI: 10.1063/5.0002892   
2020 Xiao F, Sun X, Li Z, Li X. Theoretical Study of Radical-Molecule Reactions with Negative Activation Energies in Combustion: Hydroxyl Radical Addition to Alkenes. Acs Omega. 5: 12777-12788. PMID 32548462 DOI: 10.1021/acsomega.0c00400   
2020 Bruneval F, Maliyov I, Lapointe C, Marinica MC. Extrapolating Unconverged GW Energies up to the Complete Basis Set Limit with Linear Regression. Journal of Chemical Theory and Computation. PMID 32491851 DOI: 10.1021/acs.jctc.0c00433   
2020 Álvarez L, Costa F, Lozano AI, Oller JC, Muñoz A, Blanco F, Limão-Vieira P, White RD, Brunger MJ, García G. Electron scattering cross sections from nitrobenzene in the energy range 0.4-1000 eV: the role of dipole interactions in measurements and calculations. Physical Chemistry Chemical Physics : Pccp. PMID 32530024 DOI: 10.1039/d0cp02039g   
2020 Veccham SP, Head-Gordon M. Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals. Journal of Chemical Theory and Computation. PMID 32603109 DOI: 10.1021/acs.jctc.0c00292   
2020 Deshlahra P, Iglesia E. Reactivity descriptors in acid catalysis: acid strength, proton affinity and host-guest interactions. Chemical Communications (Cambridge, England). PMID 32568324 DOI: 10.1039/d0cc02593c   
2020 Sun Y, Zhou CW, Somers KP, Curran HJ. An Ab Initio/Transition State Theory Study of the Reactions of ĊH Species of Relevance to 1,3-Pentadiene, Part II: Pressure Dependent Rate Constants and Implications for Combustion Modelling. The Journal of Physical Chemistry. A. PMID 32396376 DOI: 10.1021/acs.jpca.0c02244   
2020 Xu LT, Dunning TH. The nature of the chemical bond and the role of non-dynamical and dynamical correlation in Be. The Journal of Chemical Physics. 152: 214111. PMID 32505159 DOI: 10.1063/5.0010068   
2020 Käser S, Unke OT, Meuwly M. Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces. The Journal of Chemical Physics. 152: 214304. PMID 32505139 DOI: 10.1063/5.0008223   
2020 Hu Y, Persaud RR, Vasiliu M, Dixon DA. Different Carbonate Isomers Formed by the Addition of CO to MO for M = Ti, Zr, and Hf. The Journal of Physical Chemistry. A. PMID 32511918 DOI: 10.1021/acs.jpca.0c03836   
2020 Srikanth KE, Veeraiah A, Pooventhiran T, Thomas R, Solomon KA, Soma Raju CJ, Latha JNL. Detailed molecular structure (XRD), conformational search, spectroscopic characterization (IR, Raman, UV, fluorescence), quantum mechanical properties and bioactivity prediction of a pyrrole analogue. Heliyon. 6: e04106. PMID 32529077 DOI: 10.1016/j.heliyon.2020.e04106   
2020 Roychoudhury S, Sanvito S, O'Regan DD. Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules. Scientific Reports. 10: 8947. PMID 32488196 DOI: 10.1038/s41598-020-65209-4   
2020 Hansen PE, Saeed BA, Rutu RS, Kupka T. One-bond J( N,H) coupling constants at sp hybridized nitrogen of Schiff bases, enaminones and similar compounds. A theoretical study. Magnetic Resonance in Chemistry : Mrc. PMID 32415997 DOI: 10.1002/mrc.5052   
2020 Hou D, Yang JT, Zhai Y, Zhang XL, Liu JM, Li H. Analytic intermolecular potential energy surface and first-principles prediction of the rotational profiles for a symmetric top ion-atom complex: A case study of HO-Ar. The Journal of Chemical Physics. 152: 214302. PMID 32505168 DOI: 10.1063/5.0007691   
2020 Li P, Niu W, Wu J, Li Y, Liu W, Fu Y, Xie F, Wu Y, Ma J. Ab initio predictions for the reaction mechanism and orbital topological properties of the formation of Neptunimine, Plutonimine, and its side products. Journal of Molecular Modeling. 26: 163. PMID 32474828 DOI: 10.1007/s00894-020-04424-2   
2020 Kurokawa YI, Nakashima H, Nakatsuji H. Solving the Schrödinger equation of the hydrogen molecule with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of Π symmetry. Physical Chemistry Chemical Physics : Pccp. 22: 13489-13497. PMID 32529196 DOI: 10.1039/d0cp01492c   
2020 Lupi J, Puzzarini C, Cavallotti C, Barone V. State-of-the-art quantum chemistry meets variable reaction coordinate transition state theory to solve the puzzling case of the HS + Cl system. Journal of Chemical Theory and Computation. PMID 32603107 DOI: 10.1021/acs.jctc.0c00354   
2020 Sen A, Vyas N, Pandey B, Rajaraman G. Deciphering the mechanism of oxygen atom transfer by non-heme Mn-oxo species: an ab initio and DFT exploration. Dalton Transactions (Cambridge, England : 2003). PMID 32613212 DOI: 10.1039/d0dt01785j   
2020 Li HS, Wei D, Zhao X, Ren X, Zhang D, Ju W. Thermal Stability of Ag Clusters Studied by Ab Initio Molecular Dynamics Simulations. The Journal of Physical Chemistry. A. PMID 32390419 DOI: 10.1021/acs.jpca.0c00277   
2020 Filatov M, Lee S, Choi CH. Computation of molecular ionization energies using an ensemble density functional theory method. Journal of Chemical Theory and Computation. PMID 32421323 DOI: 10.1021/acs.jctc.0c00218   
2020 Hidalgo JR, Neske A, Iramain MA, Alvarez PE, Bongiorno PL, Brandán SA. Experimental isolation and spectroscopic characterization of squamocin acetogenin combining FT-IR, FT-Raman and UV-Vis spectra with DFT calculations. Journal of Molecular Structure. 1219: 128610. PMID 32536722 DOI: 10.1016/j.molstruc.2020.128610   
2020 Xie L, Xiao N, Li L, Xie X, Li Y. Theoretical Insight into the Interaction between Chloramphenicol and Functional Monomer (Methacrylic Acid) in Molecularly Imprinted Polymers. International Journal of Molecular Sciences. 21. PMID 32532004 DOI: 10.3390/ijms21114139   
2020 Frenking G, Deng G, Pan S, Wang G, Zhao L, Zhou M. Beryllium Atom Mediated Dinitrogen Activation via Coupling with Carbon Monoxide. Angewandte Chemie (International Ed. in English). PMID 32583528 DOI: 10.1002/anie.202007241   
2020 Martins JBL, Quintino RP, Politi JRDS, Sethio D, Gargano R, Kraka E. Computational analysis of vibrational frequencies and rovibrational spectroscopic constants of hydrogen sulfide dimer using MP2 and CCSD(T). Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 239: 118540. PMID 32502813 DOI: 10.1016/j.saa.2020.118540   
2020 Hudzik JM, Barekati-Goudarzi M, Khachatryan L, Bozzelli JW, Ruckenstein E, Asatryan R. OH-Initiated Reactions of -Coumaryl Alcohol Relevant to the Lignin Pyrolysis. Part II. Kinetic Analysis. The Journal of Physical Chemistry. A. PMID 32432475 DOI: 10.1021/acs.jpca.9b11894   
2020 Li G, Huang C, Xie Y, Robinson GH, Schaefer H. Unusual Structures of the Parent Molecules Diarsene, Distibene, and Dibismuthene. Toward Their Observation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32468596 DOI: 10.1002/chem.202002582   
2020 Cheng R, Martens J, Fridgen TD. A vibrational spectroscopic and computational study of gaseous protonated and alkali metal cationized G-C base pairs. Physical Chemistry Chemical Physics : Pccp. PMID 32395733 DOI: 10.1039/d0cp00069h   
2020 De Lile JR, Kang SG, Son YA, Lee SG. Do HOMO-LUMO Energy Levels and Band Gaps Provide Sufficient Understanding of Dye-Sensitizer Activity Trends for Water Purification? Acs Omega. 5: 15052-15062. PMID 32637777 DOI: 10.1021/acsomega.0c00870   
2020 Izadi ME, Maghari A, Zhang W, van Duin ACT. Reactive molecular dynamics simulation for isotope-exchange reactions in H/D systems: ReaxFF development. The Journal of Chemical Physics. 152: 224111. PMID 32534519 DOI: 10.1063/5.0008386   
2020 Singh N, Schwartzentruber T. Non-Boltzmann vibrational energy distributions and coupling to dissociation rate. The Journal of Chemical Physics. 152: 224301. PMID 32534520 DOI: 10.1063/1.5142732   
2020 Conradie J. Computational DFT data related to the redox behaviour of tris(β-diketonato)ruthenium(III) compounds. Data in Brief. 30: 105617. PMID 32395584 DOI: 10.1016/j.dib.2020.105617   
2020 Hermes MR, Pandharkar R, Gagliardi L. The Variational Localized Active Space Self-Consistent Field Method. Journal of Chemical Theory and Computation. PMID 32491849 DOI: 10.1021/acs.jctc.0c00222   
2020 Ghosh A, Mallick A, Ghanty TK. Anomaly in the stability of the hydroxides of icosagens (B and Al) and their noble gas (Xe and Rn) derivatives: a comparative study. Physical Chemistry Chemical Physics : Pccp. PMID 32542270 DOI: 10.1039/d0cp01928c   
2020 Wang Y, Zhang C, Zhao YL, Zhao R, Houk KN. Understand the Specific Regio- and Enantioselectivity of Fluostatin Conjugation in the Post-Biosynthesis. Biomolecules. 10. PMID 32466453 DOI: 10.3390/biom10060815