H. Bernhard Schlegel - Publications

Affiliations: 
Chemistry Wayne State University, Detroit, MI, United States 
Area:
Theoretical chemistry
Website:
http://www.chem.wayne.edu/faculty/schlegel/

315 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
2022 Schlegel HB, Hoerner P, Li W. Ionization of HCCI Neutral and Cations by Strong Laser Fields Simulated With Time Dependent Configuration Interaction. Frontiers in Chemistry. 10: 866137. PMID 35548678 DOI: 10.3389/fchem.2022.866137  0.76
2021 Basnayake G, Hoerner P, Mignolet B, Lee MK, Lin YF, Winney AH, Debrah DA, Popaj L, Shi X, Lee SK, Schlegel HB, Remacle F, Li W. Ellipticity controlled dissociative double ionization of ethane by strong fields. Physical Chemistry Chemical Physics : Pccp. PMID 34647554 DOI: 10.1039/d1cp03585a  0.758
2021 Hoerner P, Li W, Schlegel HB. Sequential double ionization of molecules by strong laser fields simulated with time-dependent configuration interaction. The Journal of Chemical Physics. 155: 114103. PMID 34551546 DOI: 10.1063/5.0060365  0.767
2020 Lee MK, Hoerner P, Li W, Schlegel HB. Effect of spin-orbit coupling on strong field ionization simulated with time-dependent configuration interaction. The Journal of Chemical Physics. 153: 244109. PMID 33380070 DOI: 10.1063/5.0034807  0.762
2020 Njus D, Kelley PM, Tu YJ, Schlegel HB. Ascorbic Acid: The Chemistry Underlying Its Antioxidant Properties. Free Radical Biology & Medicine. PMID 32738399 DOI: 10.1016/J.Freeradbiomed.2020.07.013  0.755
2020 Hoerner P, Li W, Schlegel HB. Angular Dependence of Strong Field Ionization of 2-phenylethyl-N,N-dimethylamine (PENNA) Using Time-Dependent Configuration Interaction with an Absorbing Potential. The Journal of Physical Chemistry. A. PMID 32427475 DOI: 10.1021/Acs.Jpca.0C03438  0.767
2020 Hebert SP, Schlegel HB. Computational Investigation into the Oxidation of Guanine to Form Imidazolone (Iz) and Related Degradation Products. Chemical Research in Toxicology. PMID 32119534 DOI: 10.1021/Acs.Chemrestox.0C00039  0.356
2020 Lee MK, Li W, Schlegel HB. Angular dependence of strong field sequential double ionization for neon and acetylene simulated with time-dependent configuration interaction using CIS and CISD-IP. The Journal of Chemical Physics. 152: 064106. PMID 32061205 DOI: 10.1063/1.5133659  0.356
2019 Sletten ET, Tu YJ, Schlegel HB, Nguyen HM. Are Brønsted Acids the True Promoter of Metal-Triflate-Catalyzed Glycosylations? A Mechanistic Probe into 1,2--Aminoglycoside Formation by Nickel Triflate. Acs Catalysis. 9: 2110-2123. PMID 31819822 DOI: 10.1021/Acscatal.8B04444  0.759
2019 Hebert SP, Schlegel HB. Computational Study of the Oxidation of Guanine to Form 5-Carboxyamido-5-formamido-2-iminohydantoin (2Ih). Chemical Research in Toxicology. PMID 31571479 DOI: 10.1021/Acs.Chemrestox.9B00304  0.319
2019 Thapa B, Hebert SP, Munk BH, Burrows CJ, Schlegel HB. Computational Study of the Formation of C8, C5 and C4 Guanine:Lysine Adducts via Oxidation of Guanine by Sulfate Radical Anion. The Journal of Physical Chemistry. A. PMID 31140806 DOI: 10.1021/Acs.Jpca.9B03598  0.786
2019 Nguyen HM, Yu F, Li J, DeMent PM, Tu YJ, Schlegel HB. Phenanthroline-Catalyzed Stereoretentive Glycosylations. Angewandte Chemie (International Ed. in English). PMID 30920099 DOI: 10.1002/Anie.201901346  0.766
2019 Hoerner P, Lee MK, Schlegel HB. Angular dependence of strong field ionization of N2 by time-dependent configuration interaction using density functional theory and the Tamm-Dancoff approximation The Journal of Chemical Physics. 151: 054102. DOI: 10.1063/1.5108846  0.789
2018 Hebert SP, Schlegel HB. Computational Study of the pH-Dependent Competition Between Carbonate and Thymine Addition to the Guanine Radical. Chemical Research in Toxicology. PMID 30592213 DOI: 10.1021/Acs.Chemrestox.8B00302  0.313
2018 Sirinimal HS, Hebert SP, Samala G, Chen H, Rosenhauer GJ, Schlegel HB, Stockdill JL. Synthetic and Computational Study of Tin-Free Reductive Tandem Cyclizations of Neutral Aminyl Radicals. Organic Letters. PMID 30265551 DOI: 10.1021/Acs.Orglett.8B02456  0.314
2018 Baydoun H, Burdick J, Thapa B, Wickramasinghe L, Li D, Niklas J, Poluektov OG, Schlegel HB, Verani CN. Immobilization of an Amphiphilic Molecular Cobalt Catalyst on Carbon Black for Ligand-Assisted Water Oxidation. Inorganic Chemistry. PMID 29756444 DOI: 10.1021/Acs.Inorgchem.7B03252  0.549
2018 Winney AH, Basnayake G, Lee SK, Lin YF, Debrah DA, Hoerner P, Liao Q, Schlegel HB, Li W. Disentangling Strong Field Multi-Electron Dynamics with Angular Streaking. The Journal of Physical Chemistry Letters. PMID 29701980 DOI: 10.1021/Acs.Jpclett.8B00028  0.78
2018 Tu Y, Schlegel HB. Ab initio molecular dynamics study of the reactions of allene cation induced by intense 7 micron laser pulses Molecular Physics. 117: 1088-1096. DOI: 10.1080/00268976.2018.1506175  0.766
2018 Hoerner P, Schlegel HB. Angular Dependence of Strong Field Ionization of Haloacetylenes HCCX (X = F, Cl, Br, I), Using Time-Dependent Configuration Interaction with an Absorbing Potential The Journal of Physical Chemistry C. 122: 13751-13757. DOI: 10.1021/Acs.Jpcc.8B00619  0.786
2018 Corbin BA, Hovey JL, Thapa B, Schlegel HB, Allen MJ. Luminescence differences between two complexes of divalent europium Journal of Organometallic Chemistry. 857: 88-93. DOI: 10.1016/J.Jorganchem.2017.09.007  0.589
2017 Nisbett K, Tu YJ, Turro C, Kodanko JJ, Schlegel HB. DFT Investigation of Ligand Photodissociation in [RuII(tpy)(bpy)(py)]2+ and [RuII(tpy)(Me2bpy)(py)]2+ Complexes. Inorganic Chemistry. PMID 29257679 DOI: 10.1021/Acs.Inorgchem.7B02398  0.778
2017 Peters WK, Couch DE, Mignolet B, Shi X, Nguyen QL, Fortenberry RC, Schlegel HB, Remacle F, Kapteyn HC, Murnane MM, Li W. Ultrafast 25-fs relaxation in highly excited states of methyl azide mediated by strong nonadiabatic coupling. Proceedings of the National Academy of Sciences of the United States of America. PMID 29109279 DOI: 10.1073/Pnas.1712566114  0.372
2017 Hoerner P, Schlegel HB. Angular Dependence of Strong Field Ionization of CH3X (X = F, Cl, Br, I) Using Time-Dependent Configuration Interaction with an Absorbing Potential. The Journal of Physical Chemistry. A. PMID 28715217 DOI: 10.1021/Acs.Jpca.7B06108  0.774
2017 Thapa B, Schlegel HB. Improved pKa Prediction of Substituted Alcohols, Phenols and Hydroperoxides in Aqueous Medium Using DFT and a Cluster-Continuum Solvation Model. The Journal of Physical Chemistry. A. PMID 28564543 DOI: 10.1021/Acs.Jpca.7B03907  0.576
2017 Verani CN, Kpogo K, Mazumder S, Wang D, Schlegel HB, Fiedler A. Bimetallic Cooperativity in Proton Reduction with an Amido-bridged Cobalt Catalyst. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28488285 DOI: 10.1002/Chem.201701982  0.542
2017 Tu YJ, Njus D, Schlegel HB. A theoretical study of ascorbic acid oxidation and HOO˙/O2˙(-) radical scavenging. Organic & Biomolecular Chemistry. PMID 28485446 DOI: 10.1039/C7Ob00791D  0.779
2017 Verani CN, Baydoun H, Mazumder S, Schlegel HB. Deactivation of a Cobalt Catalyst for Water Reduction via Valence Tautomerism. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28437020 DOI: 10.1002/Chem.201701783  0.525
2017 Thapa B, Munk BH, Burrows CJ, Schlegel HB. Theoretical Study of Oxidation of Guanine by Singlet Oxygen (¹Δg) and Formation of Guanine:Lysine Cross-Links. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28249102 DOI: 10.1002/Chem.201700231  0.793
2017 Hoerner P, Schlegel HB. Angular Dependence of Ionization by Circularly Polarized Light Calculated with Time-Dependent Configuration Interaction with an Absorbing Potential. The Journal of Physical Chemistry. A. PMID 28098455 DOI: 10.1021/Acs.Jpca.6B11415  0.768
2017 Kpogo KK, Mazumder S, Wang D, Schlegel HB, Fiedler AT, Verani CN. Frontispiece: Bimetallic Cooperativity in Proton Reduction with an Amido-Bridged Cobalt Catalyst Chemistry - a European Journal. 23. DOI: 10.1002/Chem.201783963  0.501
2016 Basu D, Mazumder S, Niklas J, Baydoun H, Wanniarachchi D, Shi X, Staples RJ, Poluektov O, Schlegel HB, Verani CN. Evaluation of the coordination preferences and catalytic pathways of heteroaxial cobalt oximes towards hydrogen generation. Chemical Science. 7: 3264-3278. PMID 29997819 DOI: 10.1039/C5Sc04214C  0.566
2016 Thapa B, Schlegel HB. Theoretical Calculation of pKa's of Selenols in Aqueous Solution Using an Implicit Solvation Model and Explicit Water Molecules. The Journal of Physical Chemistry. A. PMID 27748600 DOI: 10.1021/Acs.Jpca.6B09520  0.552
2016 Shi X, Li W, Schlegel HB. Computational simulations of hydrogen circular migration in protonated acetylene induced by circularly polarized light. The Journal of Chemical Physics. 145: 084309. PMID 27586924 DOI: 10.1063/1.4961644  0.306
2016 Thapa B, Munk BH, Burrows CJ, Schlegel HB. Computational Study of the Radical Mediated Mechanism of the Formation of C8, C5 and C4 Guanine:Lysine Adducts in Presence of the Benzophenone Photosensitizer. Chemical Research in Toxicology. PMID 27479718 DOI: 10.1021/Acs.Chemrestox.6B00057  0.788
2016 Tsai CN, Mazumder S, Zhang XZ, Schlegel HB, Chen YJ, Endicott JF. Are Very Small Emission Quantum Yields Characteristic of Pure Metal-to-Ligand Charge-Transfer Excited States of Ruthenium(II)-(Acceptor Ligand) Chromophores? Inorganic Chemistry. PMID 27437560 DOI: 10.1021/Acs.Inorgchem.6B00374  0.592
2016 Arora K, White JK, Sharma R, Mazumder S, Martin PD, Schlegel HB, Turro C, Kodanko JJ. Effects of Methyl Substitution in Ruthenium Tris(2-pyridylmethyl)amine Photocaging Groups for Nitriles. Inorganic Chemistry. PMID 27355786 DOI: 10.1021/Acs.Inorgchem.6B00650  0.559
2016 Thapa B, Schlegel HB. DFT Calculation of pKa's of Thiols in Aqueous Solution Using Explicit Water Molecules and Polarizable Continuum Model. The Journal of Physical Chemistry. A. PMID 27327957 DOI: 10.1021/Acs.Jpca.6B05040  0.572
2016 Verani CN, Wickramasinghe L, Mazumder S, Kpogo KK, Staples RJ, Schlegel HB. Electronic Modulation of the SOMO-HOMO Energy Gap in Iron(III) Complexes towards Unimolecular Current Rectification. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27247249 DOI: 10.1002/Chem.201602444  0.56
2016 Birkholz AB, Schlegel HB. Path optimization by a variational reaction coordinate method. II. Improved computational efficiency through internal coordinates and surface interpolation. The Journal of Chemical Physics. 144: 184101. PMID 27179465 DOI: 10.1063/1.4948439  0.327
2016 Hebert SP, Cha JK, Brash AR, Schlegel HB. Investigation into 9(S)-HPODE-derived allene oxide to cyclopentenone cyclization mechanism via diradical oxyallyl intermediates. Organic & Biomolecular Chemistry. PMID 26976802 DOI: 10.1039/C6Ob00204H  0.334
2016 Shi X, Thapa B, Li W, Schlegel HB. Controlling Chemical Reactions by Short, Intense Mid-Infrared Laser Pulses: Comparison of Linear and Circularly Polarized Light in Simulations of ClCHO(+) Fragmentation. The Journal of Physical Chemistry. A. PMID 26814607 DOI: 10.1021/Acs.Jpca.5B12327  0.566
2016 Liao Q, Li W, Schlegel HB. Angle-dependent strong-field ionization of triple bonded systems calculated by time-dependent configuration interaction with an absorbing potential Canadian Journal of Chemistry. 94: 989-997. DOI: 10.1139/Cjc-2016-0185  0.362
2015 Birkholz AB, Schlegel HB. Path optimization by a variational reaction coordinate method. I. Development of formalism and algorithms. The Journal of Chemical Physics. 143: 244101. PMID 26723645 DOI: 10.1063/1.4937764  0.313
2015 Theilacker K, Schlegel HB, Kaupp M, Schwerdtfeger P. Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution. Inorganic Chemistry. 54: 9869-75. PMID 26421633 DOI: 10.1021/Acs.Inorgchem.5B01632  0.354
2015 Krause P, Schlegel HB. Angle-Dependent Ionization of Hydrides AHn Calculated by Time-Dependent Configuration Interaction with an Absorbing Potential. The Journal of Physical Chemistry. A. 119: 10212-20. PMID 26349847 DOI: 10.1021/Acs.Jpca.5B06481  0.355
2015 Tsai CN, Mazumder S, Zhang XZ, Schlegel HB, Chen YJ, Endicott JF. Metal-to-Ligand Charge-Transfer Emissions of Ruthenium(II) Pentaammine Complexes with Monodentate Aromatic Acceptor Ligands and Distortion Patterns of their Lowest Energy Triplet Excited States. Inorganic Chemistry. PMID 26302226 DOI: 10.1021/Acs.Inorgchem.5B01193  0.593
2015 Krause P, Schlegel HB. Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential. The Journal of Physical Chemistry Letters. 6: 2140-6. PMID 26266516 DOI: 10.1021/Acs.Jpclett.5B00929  0.362
2015 Tu YJ, Mazumder S, Endicott JF, Turro C, Kodanko JJ, Schlegel HB. Selective Photodissociation of Acetonitrile Ligands in Ruthenium Polypyridyl Complexes Studied by Density Functional Theory. Inorganic Chemistry. 54: 8003-11. PMID 26244447 DOI: 10.1021/Acs.Inorgchem.5B01202  0.801
2015 Basu D, Mazumder S, Shi X, Staples RJ, Schlegel HB, Verani CN. Distinct Proton and Water Reduction Behavior with a Cobalt(III) Electrocatalyst Based on Pentadentate Oximes. Angewandte Chemie (International Ed. in English). 54: 7139-43. PMID 25914328 DOI: 10.1002/Anie.201501410  0.525
2015 Birkholz AB, Schlegel HB. Using bonding to guide transition state optimization. Journal of Computational Chemistry. 36: 1157-66. PMID 25847703 DOI: 10.1002/Jcc.23910  0.317
2015 Thomas RA, Tsai CN, Mazumder S, Lu IC, Lord RL, Schlegel HB, Chen YJ, Endicott JF. Energy Dependence of the Ruthenium(II)-Bipyridine Metal-to-Ligand-Charge-Transfer Excited State Radiative Lifetimes: Effects of ππ*(bipyridine) Mixing. The Journal of Physical Chemistry. B. 119: 7393-406. PMID 25761649 DOI: 10.1021/Jp510949X  0.736
2015 Basu D, Allard MM, Xavier FR, Heeg MJ, Schlegel HB, Verani CN. Modulation of electronic and redox properties in phenolate-rich cobalt(III) complexes and their implications for catalytic proton reduction. Dalton Transactions (Cambridge, England : 2003). 44: 3454-66. PMID 25604356 DOI: 10.1039/C4Dt03337J  0.324
2015 Basu D, Mazumder S, Shi X, Baydoun H, Niklas J, Poluektov O, Schlegel HB, Verani CN. Ligand transformations and efficient proton/water reduction with cobalt catalysts based on pentadentate pyridine-rich environments. Angewandte Chemie (International Ed. in English). 54: 2105-10. PMID 25533319 DOI: 10.1002/Anie.201409813  0.549
2015 Thapa B, Schlegel HB. Calculations of pKa's and redox potentials of nucleobases with explicit waters and polarizable continuum solvation. The Journal of Physical Chemistry. A. 119: 5134-44. PMID 25291241 DOI: 10.1021/Jp5088866  0.571
2015 Thapa B, Schlegel HB. Calculations of p Ka's and redox potentials of nucleobases with explicit waters and polarizable continuum solvation Journal of Physical Chemistry A. 119: 5134-5144. DOI: 10.1021/jp5088866  0.492
2014 Krause P, Schlegel HB. Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential. The Journal of Chemical Physics. 141: 174104. PMID 25381499 DOI: 10.1063/1.4900576  0.354
2014 Wickramasinghe LD, Mazumder S, Gonawala S, Perera MM, Baydoun H, Thapa B, Li L, Xie L, Mao G, Zhou Z, Schlegel HB, Verani CN. The mechanisms of rectification in Au|molecule|Au devices based on Langmuir-Blodgett monolayers of iron(III) and copper(II) surfactants. Angewandte Chemie (International Ed. in English). 53: 14462-7. PMID 25366163 DOI: 10.1002/Anie.201408649  0.635
2014 Thapa B, Schlegel HB. Molecular dynamics of methylamine, methanol, and methyl fluoride cations in intense 7 micron laser fields. The Journal of Physical Chemistry. A. 118: 10067-72. PMID 25268677 DOI: 10.1021/Jp507251E  0.583
2014 Krause P, Sonk JA, Schlegel HB. Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential. The Journal of Chemical Physics. 140: 174113. PMID 24811631 DOI: 10.1063/1.4874156  0.802
2014 Thapa B, Schlegel HB. Molecular dynamics of methanol monocation (CH₃OH⁺) in strong laser fields. The Journal of Physical Chemistry. A. 118: 1769-76. PMID 24547970 DOI: 10.1021/Jp410091B  0.601
2014 Krause P, Sonk JA, Schlegel HB. Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential Journal of Chemical Physics. 140. DOI: 10.1063/1.4874156  0.768
2014 Thapa B, Schlegel HB. Molecular dynamics of methylamine, methanol, and methyl fluoride cations in intense 7 micron laser fields Journal of Physical Chemistry A. 118: 10067-10072. DOI: 10.1021/jp507251e  0.474
2014 Thapa B, Schlegel HB. Molecular dynamics of methanol monocation (CH3OH+) in strong laser fields Journal of Physical Chemistry A. 118: 1769-1776. DOI: 10.1021/jp410091b  0.469
2014 Thapa B, Schlegel HB. Molecular dynamics of methanol cation (CH3OH+) in strong fields: Comparison of 800 nm and 7 μm laser fields Chemical Physics Letters. 610: 219-222. DOI: 10.1016/J.Cplett.2014.07.033  0.556
2013 Schlegel HB. Molecular Dynamics in Strong Laser Fields: A New Algorithm for ab Initio Classical Trajectories. Journal of Chemical Theory and Computation. 9: 3293-8. PMID 26584088 DOI: 10.1021/Ct400388J  0.308
2013 Lee SK, Schlegel HB, Li W. Bond-selective dissociation of polyatomic cations in mid-infrared strong fields. The Journal of Physical Chemistry. A. 117: 11202-9. PMID 24099343 DOI: 10.1021/Jp4038649  0.344
2013 Tsai CN, Tian YH, Shi X, Lord RL, Schlegel HB, Chen YJ, Endicott JF. Experimental and DFT characterization of metal-to-ligand charge-transfer excited states of (rutheniumammine)(monodentate aromatic ligand) chromophores. Inorganic Chemistry. 52: 9774-90. PMID 23952527 DOI: 10.1021/Ic4016614  0.645
2013 Psciuk BT, Schlegel HB. Computational prediction of one-electron reduction potentials and acid dissociation constants for guanine oxidation intermediates and products. The Journal of Physical Chemistry. B. 117: 9518-31. PMID 23875631 DOI: 10.1021/Jp4062412  0.772
2013 Lord RL, Allard MM, Thomas RA, Odongo OS, Schlegel HB, Chen YJ, Endicott JF. Computational modeling of the triplet metal-to-ligand charge-transfer excited-state structures of mono-bipyridine-ruthenium(II) complexes and comparisons to their 77 K emission band shapes Inorganic Chemistry. 52: 1185-1198. PMID 23343436 DOI: 10.1021/Ic300935K  0.647
2013 Tsai CN, Tian YH, Shi X, Lord RL, Schlegel HB, Chen YJ, Endicott JF. Experimental and DFT characterization of metal-to-ligand charge-transfer excited states of (rutheniumammine)(monodentate aromatic ligand) chromophores Inorganic Chemistry. 52: 9774-9790. DOI: 10.1021/ic4016614  0.59
2012 Psciuk BT, Lord RL, Munk BH, Schlegel HB. Theoretical Determination of One-Electron Oxidation Potentials for Nucleic Acid Bases. Journal of Chemical Theory and Computation. 8: 5107-23. PMID 26593200 DOI: 10.1021/Ct300550X  0.798
2012 Psciuk BT, Lord RL, Winter CH, Schlegel HB. Can Metallapyrimidines Be Aromatic? A Computational Study into a New Class of Metallacycles. Journal of Chemical Theory and Computation. 8: 4950-9. PMID 26593189 DOI: 10.1021/Ct3006979  0.792
2012 Lee SK, Suits AG, Schlegel HB, Li W. A Reaction Accelerator: Mid-infrared Strong Field Dissociation Yields Mode-Selective Chemistry. The Journal of Physical Chemistry Letters. 3: 2541-7. PMID 26295872 DOI: 10.1021/Jz301038B  0.336
2012 Sonk JA, Schlegel HB. TD-CI simulation of the strong-field ionization of polyenes Journal of Physical Chemistry A. 116: 7161-7168. PMID 22662877 DOI: 10.1021/Jp302389A  0.796
2012 Allard MM, Sonk JA, Heeg MJ, McGarvey BR, Schlegel HB, Verani CN. Bioinspired five-coordinate iron(III) complexes for stabilization of phenoxyl radicals. Angewandte Chemie (International Ed. in English). 51: 3178-82. PMID 22162239 DOI: 10.1002/Anie.201103233  0.798
2012 Perera TH, Lord RL, Heeg MJ, Schlegel HB, Winter CH. Metallapyrimidines and metallapyrimidiniums from oxidative addition of pyrazolate N-N bonds to niobium(III), niobium(IV), and tantalum(IV) metal centers and assessment of their aromatic character Organometallics. 31: 5971-5974. DOI: 10.1021/Om300490W  0.638
2012 Tsai CN, Allard MM, Lord RL, Luo DW, Chen YJ, Schlegel HB, Endicott JF. Erratum: Characterization of low energy charge transfer transitions in (terpyridine)(bipyridine)ruthenium(II) complexes and their cyanide-bridged bi- and tri-metallic analogues (Inorganic Chemistry (2011) 50:23 (11965-11977) DOI: 10.0121/ic2010387) Inorganic Chemistry. 51. DOI: 10.1021/Ic300452N  0.625
2012 Psciuk BT, Lord RL, Winter CH, Schlegel HB. Can metallapyrimidines be aromatic? A computational study into a new class of metallacycles Journal of Chemical Theory and Computation. 8: 4950-4959. DOI: 10.1021/ct3006979  0.757
2012 Psciuk BT, Lord RL, Munk BH, Schlegel HB. Theoretical determination of one-electron oxidation potentials for nucleic acid bases Journal of Chemical Theory and Computation. 8: 5107-5123. DOI: 10.1021/ct300550x  0.77
2012 Lee SK, Li W, Schlegel HB. HCO + dissociation in a strong laser field: An ab initio classical trajectory study Chemical Physics Letters. 536: 14-18. DOI: 10.1016/J.Cplett.2012.03.073  0.348
2012 Birkholz AB, Schlegel HB. Coordinate reduction for exploring chemical reaction paths Theoretical Chemistry Accounts. 131. DOI: 10.1007/S00214-012-1170-6  0.341
2012 Zhou J, Schlegel HB. Ab initio classical trajectory calculations of 1,3-cyclobutanedione radical cation dissociation Theoretical Chemistry Accounts. 131: 1-5. DOI: 10.1007/S00214-012-1126-X  0.543
2012 Allard MM, Xavier FR, Heeg MJ, Schlegel HB, Verani CN. Sequential phenolate oxidations in octahedral cobalt(III) complexes with [N 2O 3] ligands European Journal of Inorganic Chemistry. 4622-4631. DOI: 10.1002/Ejic.201200171  0.324
2012 Lesh FD, Lord RL, Heeg MJ, Schlegel HB, Verani CN. Unexpected formation of a cobalt(III) phenoxazinylate electron reservoir European Journal of Inorganic Chemistry. 463-466. DOI: 10.1002/Ejic.201101352  0.657
2012 Allard MM, Sonk JA, Heeg MJ, McGarvey BR, Schlegel HB, Verani CN. Back Cover: Bioinspired Five-Coordinate Iron(III) Complexes for Stabilization of Phenoxyl Radicals (Angew. Chem. Int. Ed. 13/2012) Angewandte Chemie International Edition. 51: 3276-3276. DOI: 10.1002/Anie.201200098  0.773
2012 Allard MM, Sonk JA, Heeg MJ, McGarvey BR, Schlegel HB, Verani CN. Rücktitelbild: Bioinspired Five-Coordinate Iron(III) Complexes for Stabilization of Phenoxyl Radicals (Angew. Chem. 13/2012) Angewandte Chemie. 124: 3330-3330. DOI: 10.1002/Ange.201200098  0.772
2011 Tsai CN, Allard MM, Lord RL, Luo DW, Chen YJ, Schlegel HB, Endicott JF. Characterization of low energy charge transfer transitions in (terpyridine)(bipyridine)ruthenium(II) complexes and their cyanide-bridged bi- and tri-metallic analogues. Inorganic Chemistry. 50: 11965-77. PMID 22066683 DOI: 10.1021/Ic2010387  0.659
2011 Sonk JA, Schlegel HB. TD-CI simulation of the electronic optical response of molecules in intense fields II: Comparison of DFT functionals and EOM-CCSD Journal of Physical Chemistry A. 115: 11832-11840. PMID 21923137 DOI: 10.1021/Jp206437S  0.808
2011 Zhou J, Schlegel HB. Dissociation of H2NCH dication in a strong laser field. The Journal of Physical Chemistry. A. 115: 8375-9. PMID 21702463 DOI: 10.1021/Jp204264E  0.481
2011 Sonk JA, Caricato M, Schlegel HB. TD-CI simulation of the electronic optical response of molecules in intense fields: Comparison of RPA, CIS, CIS(D), and EOM-CCSD Journal of Physical Chemistry A. 115: 4678-4690. PMID 21495664 DOI: 10.1021/Jp107384P  0.792
2011 Sonk JA, Caricato M, Schlegel HB. TD-CI simulation of the electronic optical response of molecules in intense fields: Comparison of RPA, CIS, CIS(D), and EOM-CCSD Journal of Physical Chemistry A. 115: 4678-4690. PMID 21495664 DOI: 10.1021/Jp107384P  0.792
2011 Tsai CN, Allard MM, Lord RL, Luo DW, Chen YJ, Schlegel HB, Endicott JF. Characterization of low energy charge transfer transitions in (terpyridine)(bipyridine)ruthenium(II) complexes and their cyanide-bridged bi- and tri-metallic analogues Inorganic Chemistry. 50: 11965-11977. DOI: 10.1021/ic2010387  0.593
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  0.706
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  0.706
2010 Wong KF, Sonnenberg JL, Paesani F, Yamamoto T, Vaní?ek J, Zhang W, Schlegel HB, Case DA, Cheatham TE, Miller WH, Voth GA. Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology. Journal of Chemical Theory and Computation. 6: 2566-2580. PMID 21116485 DOI: 10.1021/Ct900579K  0.747
2010 Wong KF, Sonnenberg JL, Paesani F, Yamamoto T, Vaní?ek J, Zhang W, Schlegel HB, Case DA, Cheatham TE, Miller WH, Voth GA. Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology. Journal of Chemical Theory and Computation. 6: 2566-2580. PMID 21116485 DOI: 10.1021/Ct900579K  0.747
2010 Zhou J, Tao P, Fisher JF, Shi Q, Mobashery S, Schlegel HB. QM/MM Studies of the Matrix Metalloproteinase 2 (MMP2) Inhibition Mechanism of (S)-SB-3CT and its Oxirane Analogue. Journal of Chemical Theory and Computation. 6: 3580-3587. PMID 21076643 DOI: 10.1021/Ct100382K  0.454
2010 Odongo OS, Allard MM, Schlegel HB, Endicott JF. Observations on the low-energy limits for metal-to-ligand charge-transfer excited-state energies of ruthenium(II) polypyridyl complexes. Inorganic Chemistry. 49: 9095-7. PMID 20853898 DOI: 10.1021/Ic1008329  0.328
2010 Allard MM, Odongo OS, Lee MM, Chen YJ, Endicott JF, Schlegel HB. Effects of electronic mixing in ruthenium(II) complexes with two equivalent acceptor ligands. spectroscopic, electrochemical, and computational studies. Inorganic Chemistry. 49: 6840-52. PMID 20614928 DOI: 10.1021/Ic100202H  0.367
2010 Psciuk BT, Tao P, Schlegel HB. Ab initio classical trajectory study of the fragmentation of C3H4 dications on the singlet and triplet surfaces. The Journal of Physical Chemistry. A. 114: 7653-60. PMID 20590146 DOI: 10.1021/Jp102238G  0.773
2010 Zhou J, Sonnenberg JL, Schlegel HB. Theoretical studies of An(II)(2)(C(8)H(8))(2) (An = Th, Pa, U, and Np) complexes: the search for double-stuffed actinide metallocenes. Inorganic Chemistry. 49: 6545-51. PMID 20545320 DOI: 10.1021/Ic100427T  0.752
2010 Abouelatta AI, Sonk JA, Hammoud MM, Zurcher DM, McKamie JJ, Schlegel HB, Kodanko JJ. Synthesis, characterization, and theoretical studies of metal complexes derived from the chiral tripyridyldiamine ligand Bn-CDPy3 Inorganic Chemistry. 49: 5202-5211. PMID 20459127 DOI: 10.1021/Ic100322P  0.791
2010 Zhou J, Schlegel HB. Ab initio molecular dynamics study of the reaction between Th+ and H2O Journal of Physical Chemistry A. 114: 8613-8617. PMID 20178353 DOI: 10.1021/Jp912098W  0.47
2010 Smith SM, Romanov DA, Li X, Sonk JA, Schlegel HB, Levis RJ. Numerical bound state electron dynamics of carbon dioxide in the strong-field regime. The Journal of Physical Chemistry. A. 114: 2576-87. PMID 20113001 DOI: 10.1021/Jp904549D  0.786
2010 Tao P, Fisher JF, Shi Q, Mobashery S, Schlegel HB. Matrix metalloproteinase 2 (MMP2) inhibition: DFT and QM/MM studies of the deprotonation-initialized ring-opening reaction of the sulfoxide analogue of SB-3CT. The Journal of Physical Chemistry. B. 114: 1030-7. PMID 20039633 DOI: 10.1021/Jp909327Y  0.3
2010 Singh PC, Shen L, Zhou J, Schlegel HB, Suits AG. Photodissociation dynamics of methylamine cation and its relevance to titan's ionosphere Astrophysical Journal. 710: 112-116. DOI: 10.1088/0004-637X/710/1/112  0.43
2009 Sonnenberg JL, Wong KF, Voth GA, Schlegel HB. Distributed Gaussian Valence Bond Surface Derived from Ab Initio Calculations. Journal of Chemical Theory and Computation. 5: 949-961. PMID 26609604 DOI: 10.1021/Ct800477Y  0.768
2009 Tao P, Gatti DL, Schlegel HB. The energy landscape of 3-deoxy-D-manno-octulosonate 8-phosphate synthase. Biochemistry. 48: 11706-14. PMID 19891460 DOI: 10.1021/Bi901341H  0.313
2009 Tao P, Fisher JF, Shi Q, Vreven T, Mobashery S, Schlegel HB. Matrix metalloproteinase 2 inhibition: combined quantum mechanics and molecular mechanics studies of the inhibition mechanism of (4-phenoxyphenylsulfonyl)methylthiirane and its oxirane analogue. Biochemistry. 48: 9839-47. PMID 19754151 DOI: 10.1021/Bi901118R  0.342
2009 Zhou J, Schlegel HB. Ab initio classical trajectory study of the dissociation of neutral and positively charged methanimine (CH2NHn+ n = 0-2). The Journal of Physical Chemistry. A. 113: 9958-64. PMID 19739680 DOI: 10.1021/Jp905420V  0.502
2009 Tao P, Fisher JF, Mobashery S, Schlegel HB. DFT studies of the ring-opening mechanism of SB-3CT, a potent inhibitor of matrix metalloproteinase 2. Organic Letters. 11: 2559-62. PMID 19445474 DOI: 10.1021/Ol9008393  0.3
2009 Ye Y, Munk BH, Muller JG, Cogbill A, Burrows CJ, Schlegel HB. Mechanistic aspects of the formation of guanidinohydantoin from spiroiminodihydantoin under acidic conditions Chemical Research in Toxicology. 22: 526-535. PMID 19146379 DOI: 10.1021/Tx800402Y  0.77
2009 Ye Y, Munk BH, Muller JG, Cogbill A, Burrows CJ, Schlegel HB. Mechanistic aspects of the formation of guanidinohydantoin from spiroiminodihydantoin under acidic conditions Chemical Research in Toxicology. 22: 526-535. PMID 19146379 DOI: 10.1021/Tx800402Y  0.77
2009 Schlegel HB. Large nonstatistical branching ratio in the dissociation of pentane-2,4-dione radical cation: An ab initio direct classical trajectory study Jia Zhou Journal of Physical Chemistry A. 113: 1453-1458. DOI: 10.1021/Jp810099B  0.393
2009 Sonnenberg JL, Wong KF, Voth GA, Schlegel HB. Distributed gaussian valence bond surface derived from Ab initio calculations Journal of Chemical Theory and Computation. 5: 949-961. DOI: 10.1021/ct800477y  0.728
2008 Verdolino V, Cammi R, Munk BH, Schlegel HB. Calculation of pKa values of nucleobases and the guanine oxidation products guanidinohydantoin and spiroiminodihydantoin using density functional theory and a polarizable continuum model Journal of Physical Chemistry B. 112: 16860-16873. PMID 19049279 DOI: 10.1021/Jp8068877  0.775
2008 Zhou J, Schlegel HB. Dissociation of acetone radical cation (CH3COCH3(+*) --> CH3CO(+) + CH3(*)): an ab initio direct classical trajectory study of the energy dependence of the branching ratio. The Journal of Physical Chemistry. A. 112: 13121-7. PMID 18947216 DOI: 10.1021/Jp8057492  0.5
2008 Munk BH, Burrows CJ, Schlegel HB. An exploration of mechanisms for the transformation of 8-oxoguanine to guanidinohydantoin and spiroiminodihydantoin by density functional theory Journal of the American Chemical Society. 130: 5245-5256. PMID 18355018 DOI: 10.1021/Ja7104448  0.792
2007 Aduri R, Psciuk BT, Saro P, Taniga H, Schlegel HB, SantaLucia J. AMBER Force Field Parameters for the Naturally Occurring Modified Nucleosides in RNA. Journal of Chemical Theory and Computation. 3: 1464-75. PMID 26633217 DOI: 10.1021/Ct600329W  0.737
2007 Smith SM, Li X, Markevitch A, Romanov D, Levis RJ, Schlegel HB. Numerical simulation of nonadiabatic electron excitation in the strong-field regime. 3. Polyacene neutrals and cations. The Journal of Physical Chemistry. A. 111: 6920-32. PMID 17625807 DOI: 10.1021/Jp070380B  0.545
2007 Schlegel HB, Smith SM, Li X. Electronic optical response of molecules in intense fields: comparison of TD-HF, TD-CIS, and TD-CIS(D) approaches. The Journal of Chemical Physics. 126: 244110. PMID 17614540 DOI: 10.1063/1.2743982  0.528
2007 Chaka G, Sonnenberg JL, Schlegel HB, Heeg MJ, Jaeger G, Nelson TJ, Ochrymowycz LA, Rorabacher DB. A definitive example of a geometric "entatic state" effect: electron-transfer kinetics for a copper(II/I) complex involving A quinquedentate macrocyclic trithiaether-bipyridine ligand. Journal of the American Chemical Society. 129: 5217-27. PMID 17391036 DOI: 10.1021/Ja068960U  0.762
2007 Munk BH, Burrows CJ, Schlegel HB. Exploration of mechanisms for the transformation of 8-hydroxy guanine radical to FAPyG by density functional theory Chemical Research in Toxicology. 20: 432-444. PMID 17316026 DOI: 10.1021/Tx060187T  0.79
2007 Sonnenberg JL, Schlegel HB. Empirical valence bond models for reactive potential energy surfaces. II. Intramolecular proton transfer in pyridone and the Claisen reaction of allyl vinyl ether Molecular Physics. 105: 2719-2729. DOI: 10.1080/00268970701622277  0.771
2007 Aduri R, Psciuk BT, Saro P, Taniga H, Schlegel HB, SantaLucia J. AMBER force field parameters for the naturally occurring modified nucleosides in RNA Journal of Chemical Theory and Computation. 3: 1464-1475. DOI: 10.1021/ct600329w  0.706
2007 Psciuk BT, Benderskii VA, Schlegel HB. Protonated acetylene revisited Theoretical Chemistry Accounts. 118: 75-80. DOI: 10.1007/S00214-006-0242-X  0.766
2006 Schlegel HB, Sonnenberg JL. Empirical Valence-Bond Models for Reactive Potential Energy Surfaces Using Distributed Gaussians. Journal of Chemical Theory and Computation. 2: 905-11. PMID 26633049 DOI: 10.1021/Ct600084P  0.732
2006 Kobrsi I, Zheng W, Knox JE, Heeg MJ, Schlegel HB, Winter CH. Experimental and theoretical study of the coordination of 1,2,4-triazolato, tetrazolato, and pentazolato ligands to the [K(18-crown-6)]+ fragment. Inorganic Chemistry. 45: 8700-10. PMID 17029381 DOI: 10.1021/Ic061256U  0.343
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  0.647
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  0.758
2006 Li J, Wang GP, Schlegel HB. A computational exploration of some transnitrosation and thiolation reactions involving CH3SNO, CH3ONO and CH3NHNO. Organic & Biomolecular Chemistry. 4: 1352-64. PMID 16557325 DOI: 10.1039/B600177G  0.309
2006 Li J, Shaik S, Schlegel HB. A single transition state serves two mechanisms. The branching ratio for CH2O*- + CH3Cl on improved potential energy surfaces. The Journal of Physical Chemistry. A. 110: 2801-6. PMID 16494392 DOI: 10.1021/Jp0563336  0.4
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  0.622
2006 Anand S, Varnavski O, Marsden JA, Haley MM, Schlegel HB, Goodson T. Optical excitations in carbon architectures based on dodecadehydrotribenzo[18]annulene. The Journal of Physical Chemistry. A. 110: 1305-18. PMID 16435791 DOI: 10.1021/Jp0539573  0.531
2006 Knox JE, Halls MD, Schlegel HB. Guest species/discrete carbon nanotube inner phase charge transfer and external ionization Journal of Computational and Theoretical Nanoscience. 3: 398-404. DOI: 10.1166/Jctn.2006.3021  0.597
2006 Anand S, Schlegel HB. Electronic excitations in anti-aromatic dehydro[12]- and aromatic dehydro[18]annulenes: a time-dependent density functional theory study Molecular Physics. 104: 933-941. DOI: 10.1080/00268970500418042  0.547
2006 Vreven T, Frisch MJ, Kudin KN, Schlegel HB, Morokuma K. Geometry optimization with QM/MM methods II: Explicit quadratic coupling Molecular Physics. 104: 701-714. DOI: 10.1080/00268970500417846  0.446
2006 Schlegel HB, Sonnenberg JL. Empirical valence-bond models for reactive potential energy surfaces using distributed Gaussians Journal of Chemical Theory and Computation. 2: 905-911. DOI: 10.1021/ct600084p  0.718
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  0.632
2005 Li X, Smith SM, Markevitch AN, Romanov DA, Levis RJ, Schlegel HB. A time-dependent Hartree-Fock approach for studying the electronic optical response of molecules in intense fields. Physical Chemistry Chemical Physics : Pccp. 7: 233-9. PMID 19785143 DOI: 10.1039/B415849K  0.545
2005 Cross JB, Vreven T, Meroueh SO, Mobashery S, Schlegel HB. Computational investigation of irreversible inactivation of the zinc-dependent protease carboxypeptidase A. The Journal of Physical Chemistry. B. 109: 4761-9. PMID 16851559 DOI: 10.1021/Jp0455172  0.626
2005 Smith SM, Li X, Markevitch AN, Romanov DA, Levis RJ, Schlegel HB. Numerical simulation of nonadiabatic electron excitation in the strong field regime. 2. Linear polyene cations. The Journal of Physical Chemistry. A. 109: 10527-34. PMID 16834308 DOI: 10.1021/Jp053696X  0.55
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  0.798
2005 Smith SM, Li X, Markevitch AN, Romanov DA, Levis RJ, Schlegel HB. A numerical simulation of nonadiabatic electron excitation in the strong field regime: Linear polyenes. The Journal of Physical Chemistry. A. 109: 5176-85. PMID 16833873 DOI: 10.1021/Jp050968N  0.544
2005 Anand S, Schlegel HB. Dissociation of benzene dication [C6H6]2+: exploring the potential energy surface. The Journal of Physical Chemistry. A. 109: 11551-9. PMID 16354047 DOI: 10.1021/Jp053907Y  0.547
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  0.66
2005 Li X, Tully JC, Schlegel HB, Frisch MJ. Ab initio Ehrenfest dynamics. The Journal of Chemical Physics. 123: 084106. PMID 16164281 DOI: 10.1063/1.2008258  0.719
2005 Li J, Cross JB, Vreven T, Meroueh SO, Mobashery S, Schlegel HB. Lysine carboxylation in proteins: OXA-10 beta-lactamase. Proteins. 61: 246-57. PMID 16121396 DOI: 10.1002/Prot.20596  0.619
2005 Iyengar SS, Schlegel HB, Scuseria GE, Millam JM, Frisch MJ. Comment on "Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories" [J. Chem. Phys. 121, 11542 (2004)]. The Journal of Chemical Physics. 123: 27101; author reply . PMID 16050773 DOI: 10.1063/1.1944720  0.52
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  0.598
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  0.642
2005 Yu Z, Knox JE, Korolev AV, Heeg MJ, Schlegel HB, Winter CH. Synthesis, characterization, and hydrolysis products of (η2-tBu2pz)AlH(μ:η1, η1-tBu2pz)2AlH2 - Structural characterization of a complex containing η1-, η2-, and μ:η1,η1-Pyrazolato ligands and a complex containing a terminal hydroxo ligand European Journal of Inorganic Chemistry. 330-337. DOI: 10.1002/Ejic.200400660  0.308
2004 Birck C, Cha JY, Cross J, Schulze-Briese C, Meroueh SO, Schlegel HB, Mobashery S, Samama JP. X-ray crystal structure of the acylated beta-lactam sensor domain of BlaR1 from Staphylococcus aureus and the mechanism of receptor activation for signal transduction. Journal of the American Chemical Society. 126: 13945-7. PMID 15506754 DOI: 10.1021/Ja044742U  0.568
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  0.651
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  0.638
2004 Markevitch AN, Romanov DA, Smith SM, Schlegel HB, Ivanov MY, Levis RJ. Sequential nonadiabatic excitation of large molecules and ions driven by strong laser fields Physical Review a - Atomic, Molecular, and Optical Physics. 69: 134011-1340113. DOI: 10.1103/Physreva.69.013401  0.344
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  0.599
2004 Anand S, Schlegel HB. Dissociation of acetone radical cation (CH3COCH3 +• → CH3CO++CH3 •): An ab initio direct classical trajectory study Physical Chemistry Chemical Physics. 6: 5166-5171. DOI: 10.1039/B411229F  0.587
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  0.662
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  0.631
2004 Smith SM, Markevitch AN, Romanov DA, Li X, Levis RJ, Schlegel HB. Static and dynamic polarizabilities of conjugated molecules and their cations Journal of Physical Chemistry A. 108: 11063-11072. DOI: 10.1021/Jp048864K  0.531
2004 Li J, Li X, Shaik S, Schlegel HB. Single transition state serves two mechanisms. Ab initio classical trajectory calculations of the substitution-electron transfer branching ratio in CH 2O .- + CH 3Cl Journal of Physical Chemistry A. 108: 8526-8532. DOI: 10.1021/Jp046827N  0.562
2004 Anand S, Zamari MM, Menkir G, Levis RJ, Schlegel HB. Fragmentation Pathways in a Series of CH3COX Molecules in the Strong Field Regime Journal of Physical Chemistry A. 108: 3162-3165. DOI: 10.1021/Jp0372789  0.583
2004 Rega N, Iyengar SS, Voth GA, Schlegel HB, Vreven T, Frisch MJ. Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach Journal of Physical Chemistry B. 108: 4210-4220. DOI: 10.1021/Jp0370829  0.348
2004 Li X, Schlegel HB. Ab Initio Classical Trajectory Calculations of Acetylene Dication Dissociation Journal of Physical Chemistry A. 108: 468-472. DOI: 10.1021/Jp0365662  0.521
2004 Rega N, Iyengar SS, Voth GA, Schlegel HB, Vreven T, Frisch MJ. Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach Journal of Physical Chemistry B. 108: 4210-4220.  0.463
2003 Sirimanne CT, Knox JE, Heeg MJ, Schlegel HB, Winter CH. Synthesis, structure, bridge-terminal exchange kinetics, and molecular orbital calculations of pyrazolate-bridged digallium complexes containing bridging phenyl groups. Journal of the American Chemical Society. 125: 11152-3. PMID 16220909 DOI: 10.1021/Ja036256X  0.338
2003 Schlegel HB. Exploring potential energy surfaces for chemical reactions: an overview of some practical methods. Journal of Computational Chemistry. 24: 1514-27. PMID 12868114 DOI: 10.1002/Jcc.10231  0.37
2003 Vreven T, Morokuma K, Farkas O, Schlegel HB, Frisch MJ. Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints. Journal of Computational Chemistry. 24: 760-9. PMID 12666168 DOI: 10.1002/Jcc.10156  0.517
2003 Schlegel HB. Ab initio molecular dynamics with born-oppenheimer and extended Lagrangian methods using atom centered basis functions Bulletin of the Korean Chemical Society. 24: 837-842. DOI: 10.5012/Bkcs.2003.24.6.837  0.35
2003 Markevitch AN, Smith SM, Romanov DA, Schlegel HB, Ivanov MY, Levis RJ. Nonadiabatic dynamics of polyatomic molecules and ions in strong laser fields Physical Review a - Atomic, Molecular, and Optical Physics. 68: 011402/1-011402/4. DOI: 10.1103/Physreva.68.011402  0.31
2003 Li X, Millam JM, Scuseria GE, Frisch MJ, Schlegel HB. Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations Journal of Chemical Physics. 119: 7651-7658. DOI: 10.1063/1.1607961  0.621
2003 Xia A, Knox JE, Heeg MJ, Schlegel HB, Winter CH. Synthesis, structure, and properties of magnesocene amine adducts. Structural distortions arising from N-H⋯C5H5 - hydrogen bonding and molecular orbital calculations thereof Organometallics. 22: 4060-4069. DOI: 10.1021/Om030452V  0.303
2003 Smith SM, Schlegel HB. Molecular orbital studies of zinc oxide chemical vapor deposition: Gas-phase hydrolysis of diethyl zinc, elimination reactions, and formation of dimers and tetramers Chemistry of Materials. 15: 162-166. DOI: 10.1021/Cm020726P  0.321
2002 Gust KR, Knox JE, Heeg MJ, Schlegel HB, Winter CH. Synthesis, structure, and molecular orbital calculations of chromium(III) and iron(III) complexes containing eta2-pyrazolato ligands. Angewandte Chemie (International Ed. in English). 41: 1591-4. PMID 19750676 DOI: 10.1002/1521-3773(20020503)41:9<1591::Aid-Anie1591>3.0.Co;2-D  0.305
2002 Li X, Liu L, Schlegel HB. On the physical origin of blue-shifted hydrogen bonds. Journal of the American Chemical Society. 124: 9639-47. PMID 12167060 DOI: 10.1021/Ja020213J  0.516
2002 Iyengar SS, Schlegel HB, Voth GA, Millam JM, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals. IV. Formal analysis of the deviations from born‐oppenheimer dynamics Israel Journal of Chemistry. 42: 191-202. DOI: 10.1560/Glw2-8Nvq-4N6T-6C92  0.312
2002 Endicott JF, Uddin MJ, Schlegel HB. Some spectroscopic aspects of electron transfer in ruthenium(II) polypyridyl complexes Research On Chemical Intermediates. 28: 761-777. DOI: 10.1163/15685670260469401  0.338
2002 Schlegel HB, Iyengar SS, Li X, Millam JM, Voth GA, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics Journal of Chemical Physics. 117: 8694-8704. DOI: 10.1063/1.1514582  0.66
2002 Li X, Anand S, Millam JM, Schlegel HB. An ab initio direct classical trajectory study of s-tetrazine photodissociation Physical Chemistry Chemical Physics. 4: 2554-2559. DOI: 10.1039/B111390A  0.687
2002 Anand S, Schlegel HB. Unimolecular dissociation of formyl halides HXCO → CO + HX (X = F, Cl): An ab initio direct classical trajectory study Journal of Physical Chemistry A. 106: 11623-11629. DOI: 10.1021/Jp021495C  0.609
2002 Halls MD, Schlegel HB. Chemistry inside carbon nanotubes: The Menshutkin SN2 reaction Journal of Physical Chemistry B. 106: 1921-1925. DOI: 10.1021/Jp0137165  0.634
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  0.642
2002 Gust KR, Knox JE, Heeg MJ, Schlegel HB, Winter CH. Synthesis, structure, and molecular orbital calculations of (pyrazolato)vanadium(III) complexes - Understanding η2-pyrazolato ligand coordination on d2 metal centers European Journal of Inorganic Chemistry. 2327-2334. DOI: 10.1002/1099-0682(200209)2002:9<2327::Aid-Ejic2327>3.0.Co;2-9  0.33
2002 Iyengar SS, Schlegel HB, Voth GA, Millam JM, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. IV. Formal analysis of the deviations from Born-Oppenheimer dynamics Israel Journal of Chemistry. 42: 191-202.  0.468
2001 Kotra LP, Cross JB, Shimura Y, Fridman R, Schlegel HB, Mobashery S. Insight into the complex and dynamic process of activation of matrix metalloproteinases. Journal of the American Chemical Society. 123: 3108-13. PMID 11457021 DOI: 10.1021/ja001896a  0.555
2001 Lü JM, Wittbrodt JM, Wang K, Wen Z, Schlegel HB, Wang PG, Cheng JP. NO affinities of s-nitrosothiols: a direct experimental and computational investigation of RS-NO bond dissociation energies. Journal of the American Chemical Society. 123: 2903-4. PMID 11456986 DOI: 10.1021/Ja000384T  0.301
2001 Bach RD, Baboul AG, Schlegel HB. Inversion versus retention of configuration for nucleophilic substitution at vinylic carbon. Journal of the American Chemical Society. 123: 5787-93. PMID 11403613 DOI: 10.1021/Ja010234Y  0.335
2001 Bakken V, Danovich D, Shaik S, Schlegel HB. A single transition state serves two mechanisms: An ab initio classical trajectory study of the electron transfer and substitution mechanisms in reactions of ketyl radical anions with alkyl halides Journal of the American Chemical Society. 123: 130-134. PMID 11273609 DOI: 10.1021/Ja002799K  0.329
2001 Iyengar SS, Schlegel HB, Millam JM, A. Voth G, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions The Journal of Chemical Physics. 115: 10291. DOI: 10.1063/1.1416876  0.554
2001 Li X, Millam JM, Schlegel HB. Glyoxal photodissociation. II. An ab initio direct classical trajectory study of C2H2O2→CO+H2CO Journal of Chemical Physics. 115: 6907-6912. DOI: 10.1063/1.1404141  0.533
2001 Schlegel HB, Millam JM, Iyengar SS, Voth GA, Daniels AD, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals Journal of Chemical Physics. 114: 9758-9763. DOI: 10.1063/1.1372182  0.546
2001 Li X, Schlegel HB. Photodissociation of glyoxal: Resolution of a paradox Journal of Chemical Physics. 114: 8-10. DOI: 10.1063/1.1336545  0.564
2001 Yu Z, Wittbrodt JM, Xia A, Heeg MJ, Schlegel HB, Winter CH. Hydrogen and dihydrogen bonding as important features of the reactivity of the bridging hydride in pyrazolate-bridged dialuminum complexes Organometallics. 20: 4301-4303. DOI: 10.1021/Om010531B  0.319
2001 Halls MD, Schlegel HB. Molecular orbital study of the first excited state of the OLED material tris(8-hydroxyquinoline)aluminum(III) Chemistry of Materials. 13: 2632-2640. DOI: 10.1021/Cm010121D  0.664
2001 Cross JB, Smith SM, Schlegel HB. Molecular orbital studies of titanium nitride chemical vapor deposition: Imido dimer formation and elimination reactions Chemistry of Materials. 13: 1095-1100. DOI: 10.1021/Cm000840C  0.658
2001 Cross JB, Schlegel HB. Molecular orbital studies of titanium nitride chemical vapor deposition: Gas phase β -elimination Chemical Physics Letters. 340: 343-347. DOI: 10.1016/S0009-2614(01)00433-X  0.617
2001 Halls MD, Schlegel HB, Dewitt MJ, Drake GWF. Ab initio calculation of the a 3Σ+ u interaction potential and vibrational levels of 7Li2 Chemical Physics Letters. 339: 427-432. DOI: 10.1016/S0009-2614(01)00403-1  0.611
2001 Halls MD, Velkovski J, Schlegel HB. Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set Theoretical Chemistry Accounts. 105: 413-421. DOI: 10.1007/S002140000204  0.623
2000 Li X, Millam JM, Schlegel HB. Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO→H2+CO: Direct classical trajectory calculations by MP2 and density functional theory Journal of Chemical Physics. 113: 10062-10067. DOI: 10.1063/1.1323503  0.568
2000 Sawilowsky EF, Meroueh O, Schlegel HB, Hase WL. Structures, Energies, and Electrostatics for Methane Complexed with Alumina Clusters The Journal of Physical Chemistry A. 104: 4920-4927. DOI: 10.1021/Jp9926084  0.31
2000 Aroca RF, Clavijo RE, Halls MD, Schlegel HB. Surface-Enhanced Raman Spectra of Phthalimide. Interpretation of the SERS Spectra of the Surface Complex Formed on Silver Islands and Colloids The Journal of Physical Chemistry A. 104: 9500-9505. DOI: 10.1021/jp002071q  0.572
2000 Sanchez-Galvez A, Hunt P, Robb MA, Olivucci M, Vreven T, Schlegel HB. Ultrafast radiationless deactivation of organic dyes: Evidence for a two-state two-mode pathway in polymethine cyanines Journal of the American Chemical Society. 122: 2911-2924. DOI: 10.1021/Ja993985X  0.325
2000 Cross JB, Schlegel HB. Molecular orbital studies of titanium nitride chemical vapor deposition: Gas phase complex formation, ligand exchange, and elimination reactions Chemistry of Materials. 12: 2466-2474. DOI: 10.1021/Cm000107L  0.666
2000 Schlegel HB. Perspective on "Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory" Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103: 294-296. DOI: 10.1007/S002140050040  0.322
1999 Pfeiffer D, Ximba BJ, Liable-Sands LM, Rheingold AL, Heeg MJ, Coleman DM, Schlegel HB, Kuech TF, Winter CH. Synthesis, Structure, and Molecular Orbital Studies of Yttrium, Erbium, and Lutetium Complexes Bearing eta(2)-Pyrazolato Ligands: Development of a New Class of Precursors for Doping Semiconductors. Inorganic Chemistry. 38: 4539-4548. PMID 11671168 DOI: 10.1021/Ic990319O  0.335
1999 Halls MD, Schlegel HB. Comparison study of the prediction of Raman intensities using electronic structure methods The Journal of Chemical Physics. 111: 8819-8824. DOI: 10.1063/1.480228  0.654
1999 Millam JM, Bakken V, Chen W, Hase WL, Schlegel HB. Ab initio classical trajectories on the Born–Oppenheimer surface: Hessian-based integrators using fifth-order polynomial and rational function fits The Journal of Chemical Physics. 111: 3800-3805. DOI: 10.1063/1.480037  0.318
1999 Schlegel HB. Ab initio computation of force constants. IV. The theoretical anharmonic force fields and vibrational frequencies of methylamine, methanol, and methanethiol The Journal of Chemical Physics. 67: 4181. DOI: 10.1063/1.435397  0.309
1999 Wittbrodt JM, Schlegel HB. Structures, Energetics, and Transition States of the Silicon−Phosphorus Compounds Si2PHn(n= 7, 5, 3, 1). An ab Initio Molecular Orbital Study The Journal of Physical Chemistry A. 103: 8547-8558. DOI: 10.1021/Jp9918510  0.363
1998 Halls MD, Schlegel HB. Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities Journal of Chemical Physics. 109: 10587-10593. DOI: 10.1063/1.476518  0.641
1998 Ayala PY, Schlegel HB. A nonorthogonal CI treatment of symmetry breaking in sigma formyloxyl radical The Journal of Chemical Physics. 108: 7560-7567. DOI: 10.1063/1.476190  0.343
1998 Baboul AG, Schlegel HB. Structures and Energetics of Some Potential Intermediates in Titanium Nitride Chemical Vapor Deposition:  TiClm(NH2)n, TiClm(NH2)nNH, and TiClm(NH2)nN. An ab Initio Molecular Orbital Study The Journal of Physical Chemistry B. 102: 5152-5157. DOI: 10.1021/Jp9810668  0.348
1998 Bolton K, Hase WL, Schlegel H, Song K. A direct dynamics study of the F + C2H4 → C2H3F + H product energy distributions Chemical Physics Letters. 288: 621-627. DOI: 10.1016/S0009-2614(98)00274-7  0.324
1997 Ayala PY, Schlegel HB. A combined method for determining reaction paths, minima, and transition state geometries The Journal of Chemical Physics. 107: 375-384. DOI: 10.1063/1.474398  0.318
1997 Hase WL, Schlegel HB, Balbyshev V, Page M. Ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C2H5⇌ H + C2H4 The Journal of Physical Chemistry A. 101: 5026-5026. DOI: 10.1021/Jp9528875  0.329
1997 Shaik S, Danovich D, Sastry GN, Ayala PY, Schlegel HB. Dissociative Electron Transfer, Substitution, and Borderline Mechanisms in Reactions of Ketyl Radical Anions. Differences and Difficulties in Their Reaction Paths Journal of the American Chemical Society. 119: 9237-9245. DOI: 10.1021/Ja971105D  0.336
1997 Guzei IA, Baboul AG, Yap GPA, Rheingold AL, Schlegel HB, Winter CH. Surprising titanium complexes bearing η2-pyrazolato ligands: Synthesis, structure, and molecular orbital studies Journal of the American Chemical Society. 119: 3387-3388. DOI: 10.1021/Ja963446H  0.306
1996 Bach RD, Schilke IL, Schlegel HB. The Energetics of Valence Isomerization in the Norbornadiene-Quadricyclane System. The Journal of Organic Chemistry. 61: 4845-4847. PMID 11667428 DOI: 10.1021/Jo952268S  0.328
1996 Bach RD, Shobe DS, Schlegel HB, Nagel CJ. Thermochemistry of Iron Chlorides and Their Positive and Negative Ions The Journal of Physical Chemistry. 100: 8770-8776. DOI: 10.1021/Jp953687W  0.339
1996 Baboul AG, Schlegel HB. Structures and Energetics of Some Silicon−Phosphorus Compounds:  SiHmPHn, SiHmPHnSiHo, and (SiH3)3P. An ab Initio Molecular Orbital Study Journal of the American Chemical Society. 118: 8444-8451. DOI: 10.1021/Ja960771W  0.372
1996 Peng C, Ayala PY, Schlegel HB, Frisch MJ. Using redundant internal coordinates to optimize equilibrium geometries and transition states Journal of Computational Chemistry. 17: 49-56. DOI: 10.1002/(Sici)1096-987X(19960115)17:1<49::Aid-Jcc5>3.0.Co;2-0  0.544
1995 Bach RD, Mintcheva I, Estevez CM, Schlegel HB. Theoretical model for an alternate mechanism for the cytochrome P-450 hydroxylation of quadricyclane Journal of the American Chemical Society. 117: 10121-10122. DOI: 10.1021/Ja00145A027  0.306
1995 Schlegel HB, Frisch MJ. Transformation between Cartesian and pure spherical harmonic Gaussians International Journal of Quantum Chemistry. 54: 83-87. DOI: 10.1002/Qua.560540202  0.478
1994 Bach RD, Andrés JL, Winter JE, Schlegel HB, Ball JC, Holubka JW. A model for adhesion-producing interactions of zinc oxide surfaces with alcohols, amines, and alkenes Journal of Adhesion Science and Technology. 8: 249-259. DOI: 10.1163/156856194X01095  0.359
1994 Chen W, Schlegel HB. Evaluation ofS2for correlated wave functions and spin projection of unrestricted Mo/ller–Plesset perturbation theory The Journal of Chemical Physics. 101: 5957-5968. DOI: 10.1063/1.467312  0.306
1994 Bach RD, Schlegel HB, Andres JL, Sosa C. A Model for the Free Radical and Electrophilic Hydroxylation of Bicyclo[2.1.0]pentane Journal of the American Chemical Society. 116: 3475-3482. DOI: 10.1021/Ja00087A038  0.409
1994 Darling CL, Schlegel HB. Dipole Moments, Polarizabilities, and Infrared Intensities Calculated with Electric Field Dependent Functions The Journal of Physical Chemistry. 98: 5855-5861. DOI: 10.1021/J100074A008  0.335
1994 Chen W, Hase WL, Schlegel H. Ab initio classical trajectory study of H2CO→H2+CO dissociation Chemical Physics Letters. 228: 436-442. DOI: 10.1016/0009-2614(94)00939-2  0.373
1993 Schlegel HB, Skancke PN. Theoretical study of reaction pathways for F- + H3SiCHO Journal of the American Chemical Society. 115: 10916-10924. DOI: 10.1021/Ja00076A057  0.349
1993 Bach RD, Su MD, Aldabbagh E, Andres JL, Schlegel HB. A theoretical model for the orientation of carbene insertion into saturated hydrocarbons and the origin of the activation barrier Journal of the American Chemical Society. 115: 10237-10246. DOI: 10.1021/Ja00075A045  0.354
1993 Bach RD, Su MD, Andres JL, Schlegel HB. Structure and reactivity of diamidoiron(III) hydroperoxide. The mechanism of oxygen-atom transfer to ammonia Journal of the American Chemical Society. 115: 8763-8769. DOI: 10.1021/Ja00072A032  0.361
1993 Schlegel HB, Skancke A. Thermochemistry, energy comparisons, and conformational analysis of hydrazine, triazane, and triaminoammonia Journal of the American Chemical Society. 115: 7465-7471. DOI: 10.1021/Ja00069A053  0.363
1993 Su MD, Schlegel HB. An ab initio MO study of the thermal decomposition of chlorinated monosilanes, SiH4-nCln (n = 0-4) The Journal of Physical Chemistry. 97: 9981-9985. DOI: 10.1021/J100141A015  0.315
1993 Darling CL, Schlegel HB. Heats of formation of silicon hydride oxide (SiHnO and SiHnO2) calculated by ab initio molecular orbital methods at the G-2 level of theory The Journal of Physical Chemistry. 97: 8207-8211. DOI: 10.1021/J100133A014  0.339
1992 Ignacio EW, Schlegel HB. Ab initio MO study of the thermal decomposition of fluorinated disilanes, Si2H6-nFn (n = 0, 1, 2) The Journal of Physical Chemistry. 96: 1758-1764. DOI: 10.1021/J100183A049  0.316
1992 Ignacio EW, Schlegel HB. An ab initio molecular orbital study of the thermal decomposition of fluorinated mono silanes, SiH4-nFn (n = 0-4) The Journal of Physical Chemistry. 96: 1620-1625. DOI: 10.1021/J100183A025  0.787
1991 Manzanares I C, Walla D, Seburg R, Wedlock MR, Gonzalez C, Schlegel HB. Overtone spectra of C–H bonds and vibrational ab initio study of methoxy boranes The Journal of Chemical Physics. 95: 3031-3039. DOI: 10.1063/1.460910  0.349
1991 Gonzalez C, Theisen J, Zhu L, Schlegel HB, Hase WL, Kaiser EW. Kinetics of the reaction between hydroxyl and hydroperoxyl on the singlet potential energy surface The Journal of Physical Chemistry. 95: 6784-6792. DOI: 10.1021/J100171A010  0.304
1991 Bach RD, McDouall JJW, Owensby AL, Schlegel HB, Holubka JW, Ball JC. Structure and dynamics of dicyandiamide: A theoretical study Journal of Physical Organic Chemistry. 4: 125-134. DOI: 10.1002/Poc.610040302  0.369
1991 Ignacio EW, Schlegel HB. On the additivity of basis set effects in some simple fluorine containing systems Journal of Computational Chemistry. 12: 751-760. DOI: 10.1002/Jcc.540120613  0.781
1990 Ignacio EW, Schlegel HB. Heats of formation of SiHmFn calculated by ab initio molecular orbital methods The Journal of Chemical Physics. 92: 5404-5416. DOI: 10.1063/1.458518  0.788
1990 Fox GL, Schlegel HB. An ab initio study of the vibrational frequencies and infrared intensities of CH2F2 The Journal of Chemical Physics. 92: 4351-4356. DOI: 10.1063/1.457742  0.321
1990 Bach RD, Coddens BA, McDouall JJW, Schlegel HB, Davis FA. The mechanism of oxygen transfer from an oxaziridine to a sulfide and a sulfoxide: A theoretical study Journal of Organic Chemistry. 55: 3325-3330. DOI: 10.1021/Jo00297A062  0.345
1990 Ignacio EW, Schlegel HB. An ab initio study of the structures and heats of formation of fluorosilanes cations (SiHmFn+, m + n = 1-4) The Journal of Physical Chemistry. 94: 7439-7445. DOI: 10.1021/J100382A024  0.77
1990 Sol� M, Gonzalez C, Tonachini G, Schlegel HB. Gradient optimization of polarization exponents inab initio MO calculations on H2SO ? HSOH and CH3SH ? CH2SH2 Theoretica Chimica Acta. 77: 281-287. DOI: 10.1007/Bf01116551  0.34
1990 WOLFE S, SCHLEGEL HB. ChemInform Abstract: Constitution of Dimethyl Sulfoxide Cheminform. 21. DOI: 10.1002/chin.199042068  0.377
1989 Gonzalez C, Schlegel HB. An improved algorithm for reaction path following The Journal of Chemical Physics. 90: 2154-2161. DOI: 10.1063/1.456010  0.309
1989 McDouall JJW, Schlegel HB. Analytical gradients for unrestricted Hartree–Fock and second order Mo/ller–Plesset perturbation theory with single spin annihilation The Journal of Chemical Physics. 90: 2363-2369. DOI: 10.1063/1.455978  0.332
1989 Bach RD, McDouall JJW, Schlegel HB, Wolber GJ. Electronic factors influencing the activation barrier of the Diels-Alder reaction. An ab initio study Journal of Organic Chemistry. 54: 2931-2935. DOI: 10.1021/Jo00273A029  0.303
1989 Gonzalez C, Sosa C, Schlegel HB. Ab initio study of the addition reaction of the methyl radical to ethylene and formaldehyde The Journal of Physical Chemistry. 93: 2435-2440. DOI: 10.1021/J100343A042  0.366
1988 Shaik SS, Schlegel HB, Wolfe S. Transition state geometries and the magnitudes of SN2 barriers. A theoretical study Journal of the Chemical Society, Chemical Communications. 1322-1323. DOI: 10.1039/C39880001322  0.505
1988 Schlegel H, Sosa C. Ab initio molecular orbital calculations on F+H2→HF+H and OH+H2→ H2O+H using unrestricted Møller-Plesset perturbation theory with spin projection Chemical Physics Letters. 145: 329-333. DOI: 10.1016/0009-2614(88)80016-2  0.363
1987 Pinto BM, Schlegel HB, Wolfe S. Bond angle variations in XCY fragments and their relationship to the anomeric effect Canadian Journal of Chemistry. 65: 1658-1662. DOI: 10.1139/V87-277  0.494
1987 Tonachini G, Schlegel HB. Hartree–Fock energy derivatives with respect to basis set exponents. Integral derivatives using Rys polynomials The Journal of Chemical Physics. 87: 514-519. DOI: 10.1063/1.453598  0.328
1987 Sosa C, Schlegel HB. A theoretical study of the infrared vibrational intensities of CH3F The Journal of Chemical Physics. 86: 6937-6945. DOI: 10.1063/1.452393  0.341
1987 Sosa C, Schlegel HB. An ab initio study of the reaction pathways for OH + C2H4 .fwdarw. HOCH2CH2 .fwdarw. products Journal of the American Chemical Society. 109: 7007-7015. DOI: 10.1021/Ja00257A017  0.35
1987 Sosa C, Schlegel HB. Calculated barrier heights for OH + C2H2 and OH + C2H4 using unrestricted Moeller-Plesset perturbation theory with spin annihilation Journal of the American Chemical Society. 109: 4193-4198. DOI: 10.1021/Ja00248A012  0.352
1987 Sosa C, Schlegel HB. Ab initio calculations on H + C2H2 ? C2H3 using unrestricted M�ller-Plesset perturbation theory with spin projection International Journal of Quantum Chemistry. 32: 267-282. DOI: 10.1002/Qua.560320729  0.369
1986 Schlegel HB. Potential energy curves using unrestricted Mo/ller–Plesset perturbation theory with spin annihilation The Journal of Chemical Physics. 84: 4530-4534. DOI: 10.1063/1.450026  0.305
1986 Tonachini G, Schlegel H, Bernardi F, Robb MA. The addition of 1Δg oxygen molecule and ethene to give dioxetane: An MCSCF study and characterization of some previously proposed pathways Journal of Molecular Structure: Theochem. 138: 221-227. DOI: 10.1016/0166-1280(86)87029-4  0.347
1986 Ignacio EW, Schlegel H, Bicerano J. Ab initio calculations on (SiH3)2F+: stability in the gas phase and model for bridging fluorine atom in ion-implanted amorphous silicon Chemical Physics Letters. 127: 367-373. DOI: 10.1016/0009-2614(86)80297-4  0.781
1985 Mitchell DJ, Schlegel HB, Shaik SS, Wolfe S. Relationships between geometries and energies of identity SN2 transition states: the dominant role of the distortion energy and its origin Canadian Journal of Chemistry. 63: 1642-1648. DOI: 10.1139/V85-276  0.548
1985 Bach RD, Wolber GJ, Schlegel HB. The origin of the barriers to thermally allowed, six-electron, pericyclic reactions: the effect of homo-homo interactions on the trimerization of acetylene Journal of the American Chemical Society. 107: 2837-2841. DOI: 10.1021/Ja00296A002  0.371
1984 Schlegel HB, Binkley JS, Pople JA. First and second derivatives of two electron integrals over Cartesian Gaussians using Rys polynomials The Journal of Chemical Physics. 80: 1976-1981. DOI: 10.1063/1.446960  0.488
1984 Bernardi F, Bottoni A, McDouall JJW, Robb MA, Schlegel HB. MCSCF gradient calculation of transition structures in organic reactions Faraday Symposia of the Chemical Society. 19: 137. DOI: 10.1039/Fs9841900137  0.335
1984 Sosa C, Schlegel HB. Carbene and silylene insertion reactions. Ab initio calculations on the effects of fluorine substitution Journal of the American Chemical Society. 106: 5847-5852. DOI: 10.1021/Ja00332A015  0.375
1984 Lohr LL, Schlegel HB, Morokuma K. Theoretical studies of the gas-phase proton affinities of molecules containing phosphorus-carbon multiple bonds The Journal of Physical Chemistry. 88: 1981-1987. DOI: 10.1021/J150654A013  0.32
1984 Duchovic RJ, Hase WL, Schlegel HB. Analytic function for the atomic hydrogen + methyl .dblarw. methane (H + CH3 .dblarw. CH4) potential energy surface The Journal of Physical Chemistry. 88: 1339-1347. DOI: 10.1021/J150651A021  0.306
1984 Bernardi F, Bottoni A, Tonachini G, Robb MA, Schlegel H. The structure of the singlet tetramethylene diradical intermediate Chemical Physics Letters. 108: 599-601. DOI: 10.1016/0009-2614(84)85063-0  0.328
1983 Rohlfing CM, Allen LC, Cook CM, Schlegel HB. The structure of (H3O2)- The Journal of Chemical Physics. 78: 2498-2503. DOI: 10.1063/1.445056  0.56
1982 Wolfe S, Mitchell DJ, Schlegel HB. Theoretical studies of SN2 transition states. Substituent effects Canadian Journal of Chemistry. 60: 1291-1294. DOI: 10.1139/V82-190  0.516
1982 Schlegel HB. An efficient algorithm for calculating ab initio energy gradients using s, p Cartesian Gaussians The Journal of Chemical Physics. 77: 3676-3681. DOI: 10.1063/1.444270  0.342
1982 DeFrees DJ, Raghavachari K, Schlegel HB, Pople JA. Effect of electron correlation of theoretical equilibrium geometries. 2. Comparison of third-order perturbation and configuration interaction results with experiment Journal of the American Chemical Society. 104: 5576-5580. DOI: 10.1021/Ja00385A002  0.604
1982 Schlegel HB, Gund P, Fluder EM. Tautomerization of formamide, 2-pyridone, and 4-pyridone: an ab initio study Journal of the American Chemical Society. 104: 5347-5351. DOI: 10.1021/Ja00384A017  0.408
1982 Amato JS, Karady S, Reamer RA, Schlegel HB, Springer JP, Weinstock LM. 1,2,5-Thiadiazole 1-oxides. 3. An experimental and theoretical investigation of the inversion barrier Journal of the American Chemical Society. 104: 1375-1380. DOI: 10.1021/Ja00369A038  0.367
1982 Schlegel HB. Ab initio molecular orbital studies of atomic hydrogen + ethylene and atomic fluorine + ethylene. 1. Comparison of the equilibrium geometries, transition structures, and vibrational frequencies The Journal of Physical Chemistry. 86: 4878-4882. DOI: 10.1021/J100222A009  0.312
1982 Schlegel HB, Robb MA. MC SCF gradient optimization of the H2CO→H2 + CO transition structure Chemical Physics Letters. 93: 43-46. DOI: 10.1016/0009-2614(82)85052-5  0.309
1982 Schlegel HB. Ab initio molecular orbital study of the tautomerism of 4-hydroxy-2-pyridinone International Journal of Quantum Chemistry. 22: 1041-1047. DOI: 10.1002/Qua.560220516  0.379
1982 Schlegel HB. Optimization of equilibrium geometries and transition structures Journal of Computational Chemistry. 3: 214-218. DOI: 10.1002/Jcc.540030212  0.301
1982 Wolfe S, Mitchell DJ, Schlegel HB. Theoretical Studies Of Sn2 Transition States. 1. Geometries Cheminform. 13. DOI: 10.1002/Chin.198212115  0.488
1981 Mitchell DJ, Wolfe S, Schlegel HB. A theoretical study of the CSH4 and CPH5 hypersurfaces. Geometries, tautomerization, and dissociation of sulfonium and phosphonium ylides Canadian Journal of Chemistry. 59: 3280-3292. DOI: 10.1139/V81-484  0.511
1981 Wolfe S, Mitchell DJ, Schlegel HB. Theoretical studies of SN2 transition states. 2. Intrinsic barriers, rate-equilibrium relationships, and the Marcus equation Journal of the American Chemical Society. 103: 7694-7696. DOI: 10.1021/Ja00415A069  0.466
1981 Wolfe S, Mitchell DJ, Schlegel HB. Theoretical studies of SN2 transition states. 1. Geometries Journal of the American Chemical Society. 103: 7692-7694. DOI: 10.1021/Ja00415A068  0.488
1981 DeFrees D, Krishnan R, Schlegel H, Pople J. A theoretical study of the fluorohydroxy boranes BFn(OH)3−n Inorganica Chimica Acta. 47: 19-23. DOI: 10.1016/S0020-1693(00)89301-9  0.419
1980 Krishnan R, Schlegel HB, Pople JA. Derivative studies in configuration–interaction theory The Journal of Chemical Physics. 72: 4654-4655. DOI: 10.1063/1.439708  0.374
1980 Harding LB, Schlegel HB, Krishnan R, Pople JA. Moeller-Plesset study of the H4CO potential energy surface The Journal of Physical Chemistry. 84: 3394-3401. DOI: 10.1021/J100462A017  0.402
1979 Kost D, Schlegel HB, Mitchell DJ, Wolfe S. Molecular orbitals from group orbitals. IX. The problem of hybrid lone pairs Canadian Journal of Chemistry. 57: 729-732. DOI: 10.1139/V79-119  0.498
1978 Schlegel HB, Coleman B, Jones M. An ab initio molecular orbital calculation of the structure of silabenzene Journal of the American Chemical Society. 100: 6499-6501. DOI: 10.1021/Ja00488A039  0.339
1978 Dougherty DA, Schlegel H, Mislow K. Bond lengthening and through-bond interactions in p,p'-dibenzene and related molecules Tetrahedron. 34: 1441-1447. DOI: 10.1016/0040-4020(78)80163-X  0.652
1978 SCHLEGEL HB, WOLFE S, BERNARDI F. ChemInform Abstract: AB INITIO COMPUTATION OF FORCE CONSTANTS. V. THE THEORETICAL ANHARMONIC FORCE E FIELDS AND VIBRATIONAL FREQUENCIES OF METHYL FLUORIDE AND METHYL CHLORIDE Chemischer Informationsdienst. 9. DOI: 10.1002/chin.197808050  0.405
1978 SCHLEGEL HB, WOLFE S, BERNARDI F. ChemInform Abstract: AB INITIO COMPUTATION OF FORCE CONSTANTS. IV. THE THEORETICAL ANHARMONIC FORCE FIELDS AND VIBRATIONAL FREQUENCIES OF METHYLAMINE, METHANOL, AND METHANETHIOL Chemischer Informationsdienst. 9. DOI: 10.1002/chin.197808049  0.407
1977 Csizmadia IG, Theodorakopoulos G, Schlegel HB, Whangbo M, Wolfe S. The balance between electronic and nuclear energy in conformational change Canadian Journal of Chemistry. 55: 986-991. DOI: 10.1139/V77-138  0.511
1977 Bernardi F, Schlegel HB, Whangbo M, Wolfe S. A comparative quantum chemical investigation of the bonding in first and second row ylides Journal of the American Chemical Society. 99: 5633-5636. DOI: 10.1021/Ja00459A017  0.456
1977 Whangbo M, Schlegel HB, Wolfe S. Molecular orbitals from group orbitals. 3. Quantitative perturbational molecular orbital analysis of ab initio SCF-MO wave functions Journal of the American Chemical Society. 99: 1296-1304. DOI: 10.1021/Ja00447A002  0.53
1977 Schlegel HB, Mislow K, Bernardi F, Bottoni A. An ab initio investigation into the SN2 reaction: Frontside attack versus backside attack in the reaction of F? with CH3F Theoretica Chimica Acta. 44: 245-256. DOI: 10.1007/Bf00551167  0.543
1977 BERNARDI F, SCHLEGEL HB, WHANGBO M, WOLFE S. ChemInform Abstract: A COMPARATIVE QUANTUM CHEMICAL INVESTIGATION OF THE BONDING IN FIRST AND SECOND ROW YLIDES Chemischer Informationsdienst. 8: no-no. DOI: 10.1002/chin.197747073  0.389
1977 WHANGBO M, SCHLEGEL HB, WOLFE S. ChemInform Abstract: MOLECULAR ORBITALS FROM GROUP ORBITALS. 3. QUANTITATIVE PERTURBATIONAL MOLECULAR ORBITAL ANALYSIS OF AB INITIO SCF-MO WAVE FUNCTIONS Chemischer Informationsdienst. 8: no-no. DOI: 10.1002/chin.197721056  0.425
1976 Wolfe S, Schlegel HB, Whangbo M. On the rigidity of planar tricoordinate carbon Canadian Journal of Chemistry. 54: 795-799. DOI: 10.1139/V76-114  0.475
1976 Colpa JP, Schlegel HB, Wolfe S. An inequality formulation of conformational energy differences Canadian Journal of Chemistry. 54: 526-530. DOI: 10.1139/V76-073  0.513
1976 Bernardi F, Epiotis ND, Cherry W, Schlegel HB, Whangbo M, Wolfe S. A molecular orbital interpretation of the static, dynamic, and chemical properties of CH2X radicals Journal of the American Chemical Society. 98: 469-478. DOI: 10.1021/Ja00418A024  0.49
1976 Schlegel H, King FW. An ab initio calculation of the cyclopropylcarbinyl radical Journal of Molecular Structure. 35: 155-158. DOI: 10.1016/0022-2860(76)80111-1  0.302
1976 Bernardi F, Schlegel H, Wolfe S. Ab initio computation of force constants Journal of Molecular Structure. 35: 149-153. DOI: 10.1016/0022-2860(76)80110-X  0.534
1976 BERNARDI F, EPIOTIS ND, CHERRY W, SCHLEGEL HB, WHANGBO M, WOLFE S. ChemInform Abstract: A MOLECULAR ORBITAL INTERPRETATION OF THE STATIC, DYNAMIC, AND CHEMICAL PROPERTIES OF CH2X RADICALS Chemischer Informationsdienst. 7: no-no. DOI: 10.1002/chin.197615070  0.426
1976 WOLFE S, SCHLEGEL HB, CSIZMADIA IG, BERNARDI F. ChemInform Abstract: THE STRUCTURE OF ACETALDEHYDE ENOLATE ANION Chemischer Informationsdienst. 7. DOI: 10.1002/Chin.197612048  0.457
1975 Schlegel HB, Wolfe S, Bernardi F. AbInitio Computation of Force Constants. II. The Estimation of Dissociation Energies from abinitio SCF Calculations Canadian Journal of Chemistry. 53: 3599-3601. DOI: 10.1139/V75-519  0.497
1975 Wolfe S, Schlegel HB, Csizmadia IG, Bernardi F. The Structure of Acetaldehyde Enolate Anion Canadian Journal of Chemistry. 53: 3365-3370. DOI: 10.1139/V75-480  0.544
1975 Bernardi F, Csizmadia IG, Schlegel HB, Wolfe S. On the π-Donating Abilities of Sulfur and Oxygen. A Comparative Quantum Chemical Investigation of the Static and Dynamic Properties and Gas Phase Acidities of and Canadian Journal of Chemistry. 53: 1144-1153. DOI: 10.1139/V75-159  0.519
1975 Schlegel HB, Wolfe S, Bernardi F. Ab initio computation of force constants. The second and third period hydrides The Journal of Chemical Physics. 63: 3632-3638. DOI: 10.1063/1.431757  0.483
1975 Schlegel HB, Wolfe S, Mislow K. Ab initio molecular orbital calculations on silaethylene, H2SiCH2. The theoretical infrared spectrum Journal of the Chemical Society, Chemical Communications. 246-247. DOI: 10.1039/C39750000246  0.634
1975 Bernardi F, Csizmadia IG, Mangini A, Schlegel HB, Whangbo M, Wolfe S. Irrelevance of d-orbital conjugation. I. .alpha.-Thiocarbanion. Comparative quantum chemical study of the static and dynamic properties and proton affinities of carbanions adjacent to oxygen and to sulfur Journal of the American Chemical Society. 97: 2209-2218. DOI: 10.1021/Ja00841A036  0.468
1975 Wolfe S, Schlegel HB, Csizmadia IG, Bernardi F. Chemical dynamics of symmetric and asymmetric reaction coordinates Journal of the American Chemical Society. 97: 2020-2024. DOI: 10.1021/Ja00841A005  0.478
1975 BERNARDI F, CSIZMADIA IG, SCHLEGEL HB, WOLFE S. ChemInform Abstract: ON THE PI-DONATING ABILITIES OF SULFUR AND OXYGEN. A COMPARATIVE QUANTUM CHEMICAL INVESTIGATION OF THE STATIC AND DYNAMIC PROPERTIES AND GAS PHASE ACIDITIES OF CH2OH(+) AND CH2SH(+) Chemischer Informationsdienst. 6. DOI: 10.1002/Chin.197529071  0.459
1975 WOLFE S, SCHLEGEL HB, WHANGBO M, BERNARDI F. ChemInform Abstract: ON THE ORIGIN OF THE BOHLMANN BANDS Chemischer Informationsdienst. 6. DOI: 10.1002/Chin.197507067  0.424
1974 Wolfe S, Schlegel HB, Whangbo M, Bernardi F. On the Origin of the Bohlmann Bands Canadian Journal of Chemistry. 52: 3787-3792. DOI: 10.1139/V74-567  0.509
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