Year |
Citation |
Score |
2022 |
Baker SI, Yaghoubi M, Bidwell SL, Pierce SL, Hratchian HP, Baxter RD. Enhanced Reactivity for Aromatic Bromination via Halogen Bonding with Lactic Acid Derivatives. The Journal of Organic Chemistry. 87: 8492-8502. PMID 35709498 DOI: 10.1021/acs.joc.2c00611 |
0.651 |
|
2022 |
Abou Taka A, Lu SY, Gowland D, Zuehlsdorff TJ, Corzo HH, Pribram-Jones A, Shi L, Hratchian HP, Isborn CM. Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics-Based Vibronic Spectra: The Case of Methylene Blue. Journal of Chemical Theory and Computation. PMID 35472264 DOI: 10.1021/acs.jctc.1c01127 |
0.749 |
|
2021 |
Corzo HH, Abou Taka A, Pribram-Jones A, Hratchian HP. Using projection operators with maximum overlap methods to simplify challenging self-consistent field optimization. Journal of Computational Chemistry. PMID 34936117 DOI: 10.1002/jcc.26797 |
0.731 |
|
2021 |
Mason JL, Harb H, Abou Taka A, Huizenga CD, Corzo HH, Hratchian HP, Jarrold CC. New Photoelectron-Valence Electron Interactions Evident in the Photoelectron Spectrum of GdO. The Journal of Physical Chemistry. A. 125: 9892-9903. PMID 34730978 DOI: 10.1021/acs.jpca.1c07818 |
0.768 |
|
2021 |
Huizenga C, Hratchian HP, Jarrold CC. Lanthanide Oxides: From Diatomics to High-Spin, Strongly Correlated Homo- and Heterometallic Clusters. The Journal of Physical Chemistry. A. PMID 34265204 DOI: 10.1021/acs.jpca.1c04253 |
0.303 |
|
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 |
0.749 |
|
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 |
0.76 |
|
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 |
0.607 |
|
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 |
0.746 |
|
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 |
0.774 |
|
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 |
0.781 |
|
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 |
0.721 |
|
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 |
0.77 |
|
2019 |
Hua AM, Bidwell SL, Baker SI, Hratchian HP, Baxter RD. Experimental and Theoretical Evidence for Nitrogen–Fluorine Halogen Bonding in Silver-Initiated Radical Fluorinations Acs Catalysis. 9: 3322-3326. DOI: 10.1021/Acscatal.9B00623 |
0.403 |
|
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 |
0.753 |
|
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 |
0.425 |
|
2018 |
DeVine JA, Abou Taka A, Babin MC, Weichman ML, Hratchian HP, Neumark DM. High-resolution photoelectron spectroscopy of TiOH: Probing the TiO + HO dissociative adduct. The Journal of Chemical Physics. 148: 222810. PMID 29907033 DOI: 10.1063/1.5018414 |
0.374 |
|
2018 |
Thompson LM, Hratchian HP. On approximate projection models Molecular Physics. 117: 1421-1429. DOI: 10.1080/00268976.2018.1554828 |
0.655 |
|
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 |
0.696 |
|
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 |
0.384 |
|
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 |
0.771 |
|
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 |
0.412 |
|
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 |
0.685 |
|
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 |
0.688 |
|
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 |
0.371 |
|
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 |
0.668 |
|
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 |
0.747 |
|
2013 |
Hratchian HP. Communication: an efficient analytic gradient theory for approximate spin projection methods. The Journal of Chemical Physics. 138: 101101. PMID 23514458 DOI: 10.1063/1.4795429 |
0.391 |
|
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 |
0.43 |
|
2012 |
Hratchian HP, Krukau AV, Parandekar PV, Frisch MJ, Raghavachari K. Erratum: “QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients” [J. Chem. Phys. 135, 014105 (2011)] The Journal of Chemical Physics. 136: 019902. DOI: 10.1063/1.3673819 |
0.555 |
|
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 |
0.353 |
|
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 |
0.577 |
|
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 |
0.335 |
|
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 |
0.56 |
|
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 |
0.6 |
|
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 |
0.738 |
|
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 |
0.499 |
|
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 |
0.56 |
|
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 |
0.57 |
|
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 |
0.374 |
|
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 |
0.532 |
|
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 |
0.7 |
|
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 |
0.673 |
|
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 |
0.509 |
|
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 |
0.505 |
|
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 |
0.773 |
|
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 |
0.488 |
|
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 |
0.385 |
|
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 |
0.737 |
|
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 |
0.451 |
|
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 |
0.488 |
|
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. DOI: 10.1365/S10337-003-0161-0 |
0.544 |
|
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 |
0.377 |
|
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/Om049471A |
0.499 |
|
2004 |
Hratchian HP, Chowdhury SK, Gutierrez-Garcia VM, Amarasinghe KKD, Heeg MJ, Schlegel HB, Montgomery J. Erratum: Combined experimental and computational investigation of the mechanism of nickel-catalyzed three-component addition processes(Organometallics (2004) 23 (4641-4642)) Organometallics. 23. DOI: 10.1021/Om0492799 |
0.459 |
|
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 |
0.508 |
|
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 |
0.734 |
|
Low-probability matches (unlikely to be authored by this person) |
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 |
0.294 |
|
2012 |
Hratchian HP. Using Efficient Predictor-Corrector Reaction Path Integrators for Studies Involving Projected Frequencies. Journal of Chemical Theory and Computation. 8: 5013-9. PMID 26593193 DOI: 10.1021/Ct300407G |
0.288 |
|
2013 |
Hratchian HP, Kraka E. Improved Predictor-Corrector Integrators For Evaluating Reaction Path Curvature. Journal of Chemical Theory and Computation. 9: 1481-8. PMID 26587610 DOI: 10.1021/Ct301021Y |
0.288 |
|
2022 |
Abou Taka A, Corzo HH, Pribram Jones A, Hratchian HP. Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models. Journal of Chemical Theory and Computation. PMID 36445860 DOI: 10.1021/acs.jctc.2c00672 |
0.276 |
|
2023 |
Zamani AY, Hratchian HP. Δ-based composite models for calculating x-ray absorption and emission energies. The Journal of Chemical Physics. 159. PMID 38084811 DOI: 10.1063/5.0178052 |
0.263 |
|
2022 |
Zamani AY, Hratchian HP. Assessing the performance of ΔSCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies. The Journal of Chemical Physics. 157: 084115. PMID 36050021 DOI: 10.1063/5.0100638 |
0.246 |
|
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 |
0.242 |
|
2013 |
Hratchian HP. Communication: An efficient analytic gradient theory for approximate spin projection methods Journal of Chemical Physics. 138. DOI: 10.1063/1.4795429 |
0.163 |
|
2021 |
Galloway JD, Sarabia C, Fettinger JC, Hratchian HP, Baxter RD. Versatile New Reagent for Nitrosation under Mild Conditions. Organic Letters. PMID 33844555 DOI: 10.1021/acs.orglett.1c00637 |
0.152 |
|
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 |
0.101 |
|
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 |
0.09 |
|
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 |
0.085 |
|
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 |
0.082 |
|
2022 |
Herbert JM, Head-Gordon M, Hratchian HP, Head-Gordon T, Amaro RE, Aspuru-Guzik A, Hoffmann R, Parish CA, Payne CM, Van Voorhis T. Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence. The Journal of Physical Chemistry Letters. 13: 7100-7104. PMID 35924341 DOI: 10.1021/acs.jpclett.2c02242 |
0.034 |
|
Hide low-probability matches. |