Hrant P. Hratchian, Ph. D. - Publications

Affiliations: 
Chemistry & Chemical Biology University of California, Merced, Merced, CA, United States 
Area:
Electronic structure theory, quantum chemistry, transition metals, mechanism
Website:
http://faculty.ucmerced.edu/hhratchian

53 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
2021 Harb H, Hratchian HP. ΔSCF Dyson orbitals and pole strengths from natural ionization orbitals. The Journal of Chemical Physics. 154: 084104. PMID 33639731 DOI: 10.1063/5.0040454  0.48
2021 Mason JL, Harb H, Taka AA, McMahon AJ, Huizenga CD, Corzo H, Hratchian HP, Jarrold CC. Photoelectron Spectra of GdO and Nonmonotonic Photon-Energy-Dependent Variations in Populations of Close-Lying Neutral States. The Journal of Physical Chemistry. A. 125: 857-866. PMID 33463153 DOI: 10.1021/acs.jpca.0c11002  0.48
2020 Abou Taka A, Babin MC, Sheng X, DeVine JA, Neumark DM, Hratchian HP. Unveiling the coexistence of cis- and trans-isomers in the hydrolysis of ZrO: A coupled DFT and high-resolution photoelectron spectroscopy study. The Journal of Chemical Physics. 153: 244308. PMID 33380072 DOI: 10.1063/5.0037636  0.84
2019 Sheng X, Thompson LM, Hratchian HP. Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model to Improve Density Functional Calculations. Journal of Chemical Theory and Computation. PMID 31743016 DOI: 10.1021/acs.jctc.9b00387  0.84
2019 Mason JL, Harb H, Topolski JE, Hratchian HP, Jarrold CC. Exceptionally Complex Electronic Structures of Lanthanide Oxides and Small Molecules. Accounts of Chemical Research. PMID 31702894 DOI: 10.1021/acs.accounts.9b00474  0.48
2019 Harb H, Thompson LM, Hratchian HP. On the linear geometry of lanthanide hydroxide (Ln-OH, Ln = La-Lu). Physical Chemistry Chemical Physics : Pccp. PMID 31552934 DOI: 10.1039/c9cp01560d  0.84
2019 Cai X, Tohti A, Ramirez C, Harb H, Fettinger JC, Hratchian HP, Stokes BJ. Dispersion-Controlled Regioselective Acid-Catalyzed Intramolecular Hydroindolation of cis-Methindolylstyrenes To Access Tetrahydrobenzo[ cd]indoles. Organic Letters. PMID 30807191 DOI: 10.1021/acs.orglett.9b00043  0.48
2019 Mason JL, Harb H, Huizenga CD, Ewigleben JC, Topolski JE, Hratchian HP, Jarrold CC. Electronic and Molecular Structures of the CeB Monomer. The Journal of Physical Chemistry. A. PMID 30788965 DOI: 10.1021/acs.jpca.8b12399  0.48
2018 Mason JL, Harb H, Topolski JE, Hratchian HP, Jarrold CC. A Tale of Two Stabilities: How One Boron Atom Affects a Switch in Bonding Motifs in CeOB (x = 2, 3) Complexes. The Journal of Physical Chemistry. A. PMID 30518216 DOI: 10.1021/acs.jpca.8b10446  0.48
2018 Topolski JE, Kafader JO, Marrero-Colon V, Iyengar SS, Hratchian HP, Jarrold CC. Exotic electronic structures of SmCeO (x = 0-3; y = 2-4) clusters and the effect of high neutral density of low-lying states on photodetachment transition intensities. The Journal of Chemical Physics. 149: 054305. PMID 30089379 DOI: 10.1063/1.5043490  0.48
2017 Thompson LM, Jarrold CC, Hratchian HP. Explaining the MoVO4(-) photoelectron spectrum: Rationalization of geometric and electronic structure. The Journal of Chemical Physics. 146: 104301. PMID 28298106 DOI: 10.1063/1.4977418  0.84
2016 Petrone A, Cimino P, Donati G, Hratchian HP, Frisch MJ, Rega N. On the driving force of the excited state proton shuttle in the Green Fluorescent Protein: a TD-DFT study of the intrinsic reaction path. Journal of Chemical Theory and Computation. PMID 27571168 DOI: 10.1021/acs.jctc.6b00402  1
2016 Thompson LM, Harb H, Hratchian HP. Natural ionization orbitals for interpreting electron detachment processes. The Journal of Chemical Physics. 144: 204117. PMID 27250289 DOI: 10.1063/1.4951738  1
2016 Presti D, Labat F, Pedone A, Frisch MJ, Hratchian HP, Ciofini I, Cristina Menziani M, Adamo C. Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach. Journal of Computational Chemistry. 37: 861-70. PMID 26919703 DOI: 10.1002/jcc.24282  0.48
2016 Presti D, Labat F, Pedone A, Frisch MJ, Hratchian HP, Ciofini I, Cristina Menziani M, Adamo C. Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach Journal of Computational Chemistry. DOI: 10.1002/jcc.24282  1
2015 Cummings S, Hratchian HP, Reed CA. The Strongest Acid: Protonation of Carbon Dioxide. Angewandte Chemie (International Ed. in English). PMID 26663640 DOI: 10.1002/anie.201509425  1
2015 Thompson LM, Hratchian HP. Modeling the Photoelectron Spectra of MoNbO2(-) Accounting for Spin Contamination in Density Functional Theory. The Journal of Physical Chemistry. A. PMID 26132878 DOI: 10.1021/acs.jpca.5b04625  1
2015 Thompson LM, Hratchian HP. Second derivatives for approximate spin projection methods. The Journal of Chemical Physics. 142: 054106. PMID 25662635 DOI: 10.1063/1.4907269  1
2014 Presti D, Labat F, Pedone A, Frisch MJ, Hratchian HP, Ciofini I, Menziani MC, Adamo C. Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study. Journal of Chemical Theory and Computation. 10: 5577-85. PMID 26583240 DOI: 10.1021/ct500868s  0.48
2014 Thompson LM, Hratchian HP. Spin projection with double hybrid density functional theory. The Journal of Chemical Physics. 141: 034108. PMID 25053302 DOI: 10.1063/1.4887361  1
2014 Presti D, Labat F, Pedone A, Frisch MJ, Hratchian HP, Ciofini I, Menziani MC, Adamo C. Computational protocol for modeling thermochromic molecular crystals: Salicylidene aniline as a case study Journal of Chemical Theory and Computation. 10: 5577-5585. DOI: 10.1021/ct500868s  1
2013 Gamoke BC, Das U, Hratchian HP, Raghavachari K. Divalent pseudoatoms for modeling Si(100) surfaces. The Journal of Chemical Physics. 139: 164708. PMID 24182065 DOI: 10.1063/1.4825402  1
2013 Hratchian HP. Communication: An efficient analytic gradient theory for approximate spin projection methods Journal of Chemical Physics. 138. DOI: 10.1063/1.4795429  1
2013 Hratchian HP, Kraka E. Improved predictor-corrector integrators for evaluating reaction path curvature Journal of Chemical Theory and Computation. 9: 1481-1488. DOI: 10.1021/ct301021y  1
2012 Hratchian HP, Li X. Thirty Years of Geometry Optimization in Quantum Chemistry and Beyond: A Tribute to Berny Schlegel. Journal of Chemical Theory and Computation. 8: 4853-5. PMID 26593179 DOI: 10.1021/ct300950r  0.96
2012 Hratchian HP, Li X. Thirty Years of geometry optimization in quantum chemistry and beyond: A tribute to berny Schlegel Journal of Chemical Theory and Computation. 8: 4853-4855. DOI: 10.1021/ct300950r  1
2012 Hratchian HP. Using efficient predictor-corrector reaction path integrators for studies involving projected frequencies Journal of Chemical Theory and Computation. 8: 5013-5019. DOI: 10.1021/ct300407g  1
2011 Hratchian HP, Krukau AV, Parandekar PV, Frisch MJ, Raghavachari K. QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients. The Journal of Chemical Physics. 135: 014105. PMID 21744886 DOI: 10.1063/1.3603450  1
2011 Hratchian HP, Frisch MJ. Integrating steepest-descent reaction pathways for large molecules. The Journal of Chemical Physics. 134: 204103. PMID 21639420 DOI: 10.1063/1.3593456  1
2011 Labat F, Ciofini I, Hratchian HP, Frisch MJ, Raghavachari K, Adamo C. Insights into working principles of ruthenium polypyridyl dye-sensitized solar cells from first principles modeling Journal of Physical Chemistry C. 115: 4297-4306. DOI: 10.1021/jp108917c  1
2010 Hratchian HP, Frisch MJ, Schlegel HB. Steepest descent reaction path integration using a first-order predictor-corrector method. The Journal of Chemical Physics. 133: 224101. PMID 21171677 DOI: 10.1063/1.3514202  1
2010 Mayhall NJ, Raghavachari K, Hratchian HP. ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: energies and analytic gradients. The Journal of Chemical Physics. 132: 114107. PMID 20331281 DOI: 10.1063/1.3315417  1
2009 Labat F, Ciofini I, Hratchian HP, Frisch M, Raghavachari K, Adamo C. First principles modeling of eosin-loaded ZnO films: a step toward the understanding of dye-sensitized solar cell performances. Journal of the American Chemical Society. 131: 14290-8. PMID 19761184 DOI: 10.1021/ja902833s  1
2008 Parandekar PV, Hratchian HP, Raghavachari K. Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges. The Journal of Chemical Physics. 129: 145101. PMID 19045166 DOI: 10.1063/1.2976570  1
2008 Hratchian HP, Parandekar PV, Raghavachari K, Frisch MJ, Vreven T. QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework. The Journal of Chemical Physics. 128: 034107. PMID 18205488 DOI: 10.1063/1.2814164  1
2007 Shakya R, Hindo SS, Wu L, Ni S, Allard M, Heeg MJ, da Rocha SR, Yee GT, Hratchian HP, Verani CN. Amphiphilic and magnetic properties of a new class of cluster-bearing [L2Cu4(mu4-O)(mu2-carboxylato)4] soft materials. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 9948-56. PMID 17957657 DOI: 10.1002/chem.200700875  1
2007 Shakya R, Hindo SS, Wu L, Allard MM, Heeg MJ, Hratchian HP, McGarvey BR, da Rocha SR, Verani CN. Archetypical modeling and amphiphilic behavior of cobalt(II)-containing soft-materials with asymmetric tridentate ligands. Inorganic Chemistry. 46: 9808-18. PMID 17941627 DOI: 10.1021/ic7011815  1
2006 Shakya R, Imbert C, Hratchian HP, Lanznaster M, Heeg MJ, McGarvey BR, Allard M, Schlegel HB, Verani CN. Structural, spectroscopic, and electrochemical behavior of trans-phenolato cobalt(III) complexes of asymmetric NN'O ligands as archetypes for metallomesogens. Dalton Transactions (Cambridge, England : 2003). 2517-25. PMID 16718335 DOI: 10.1039/b514190g  1
2006 Knox JE, Halls MD, Hratchian HP, Schlegel HB. Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis Physical Chemistry Chemical Physics. 8: 1371-1377. PMID 16633618 DOI: 10.1039/b514898g  1
2006 Herbert HE, Halls MD, Hratchian HP, Raghavachari K. Hydrogen-bonding interactions in peptide nucleic acid and deoxyribonucleic acid: a comparative study. The Journal of Physical Chemistry. B. 110: 3336-43. PMID 16494348 DOI: 10.1021/jp055865j  1
2006 Lanznaster M, Hratchian HP, Heeg MJ, Hryhorczuk LM, McGarvey BR, Schlegel HB, Verani CN. Structural and electronic behavior of unprecedented five-coordinate iron(III) and gallium(III) complexes with a new phenol-rich electroactive ligand. Inorganic Chemistry. 45: 955-7. PMID 16441098 DOI: 10.1021/ic050809i  1
2005 Hratchian HP, Schlegel HB. Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method. Journal of Chemical Theory and Computation. 1: 61-9. PMID 26641116 DOI: 10.1021/ct0499783  1
2005 Hratchian HP, Sonnenberg JL, Hay PJ, Martin RL, Bursten BE, Schlegel HB. Theoretical investigation of uranyl dihydroxide: oxo ligand exchange, water catalysis, and vibrational spectra. The Journal of Physical Chemistry. A. 109: 8579-86. PMID 16834257 DOI: 10.1021/jp052616m  1
2005 Imbert C, Hratchian HP, Lanznaster M, Heeg MJ, Hryhorczuk LM, McGarvey BR, Schlegel HB, Verani CN. Influence of ligand rigidity and ring substitution on the structural and electronic behavior of trivalent iron and gallium complexes with asymmetric tridentate ligands. Inorganic Chemistry. 44: 7414-22. PMID 16212367 DOI: 10.1021/ic050658j  1
2005 Hratchian HP, Schlegel HB. Using Hessian updating to increase the efficiency of a Hessian based predictor-corrector reaction path following method Journal of Chemical Theory and Computation. 1: 61-69. DOI: 10.1021/ct0499783  1
2005 Hratchian HP, Milletti MC. First principles determination of 99Ru chemical shifts using moderately sized basis sets Journal of Molecular Structure: Theochem. 724: 45-52. DOI: 10.1016/j.theochem.2004.12.020  1
2005 Hratchian HP, Schlegel HB. Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces Theory and Applications of Computational Chemistry. 195-249. DOI: 10.1016/B978-044451719-7/50053-6  1
2004 Hratchian HP, Schlegel HB. Accurate reaction paths using a Hessian based predictor-corrector integrator. The Journal of Chemical Physics. 120: 9918-24. PMID 15268010 DOI: 10.1063/1.1724823  1
2004 Hratchian HP, Schlegel HB. Accurate reaction paths using a Hessian based predictor-corrector integrator Journal of Chemical Physics. 120: 9918-9924. DOI: 10.1063/1.1724823  1
2004 Hratchian HP, Chowdhury SK, Gutiérrez-García VM, Amarasinghe KKD, Heeg MJ, Schlegel HB, Montgomery J. Combined experimental and computational investigation of the mechanism of nickel-catalyzed three-component addition processes Organometallics. 23: 4636-4646. DOI: 10.1021/om0492799  1
2004 Knox JE, Hratchian HP, Trease N, Struble J, Schlegel HB, Holmes HLS. Using stationary points on potential energy surfaces to model intermolecular interactions and retention in gas chromatography Chromatographia. 59: 329-334.  1
2002 Hratchian HP, Schlegel HB. Following reaction pathways using a damped classical trajectory algorithm Journal of Physical Chemistry A. 106: 165-169. DOI: 10.1021/jp012125b  1
2001 Hratchian HP, Prendergast T, Milletti MC. Theoretical investigation of substituent effects on the silicon-metal bond for a series of transition metal-substituted base-stabilized silylene complexes Polyhedron. 20: 209-213. DOI: 10.1016/S0277-5387(00)00633-1  1
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