H Bernhard Schlegel - Publications

Affiliations: 
Wayne State University, Detroit, MI, United States 
Area:
Chemistry

225 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
2020 Bach RD, Schlegel HB. The Bond Dissociation Energy of Peroxides Revisited. The Journal of Physical Chemistry. A. PMID 32396002 DOI: 10.1021/Acs.Jpca.0C02859  0.304
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  0.343
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  0.329
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  0.305
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  0.325
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  0.356
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  0.305
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  0.31
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  0.327
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  0.315
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  0.349
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  0.35
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  0.353
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  0.355
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  0.31
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  0.338
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  0.349
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  0.332
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  0.315
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  0.301
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  0.311
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  0.316
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  0.347
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  0.336
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  0.336
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  0.32
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  0.315
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  0.348
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  0.323
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  0.349
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  0.342
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  0.347
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  0.341
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  0.355
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  0.335
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  0.341
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  0.308
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  0.327
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  0.338
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  0.346
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  0.354
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  0.37
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  0.338
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  0.316
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  0.337
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  0.323
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  0.37
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  0.332
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  0.324
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  0.328
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  0.339
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  0.32
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  0.339
2012 Birkholz AB, Schlegel HB. Coordinate reduction for exploring chemical reaction paths Theoretical Chemistry Accounts. 131. DOI: 10.1007/S00214-012-1170-6  0.349
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  0.423
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  0.31
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  0.338
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  0.346
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  0.37
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  0.334
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  0.333
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  0.317
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  0.37
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  0.312
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  0.313
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  0.356
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  0.359
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  0.322
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  0.331
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  0.311
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  0.388
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  0.31
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  0.348
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  0.377
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  0.311
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  0.329
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  0.399
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  0.306
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  0.366
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  0.367
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  0.344
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  0.315
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  0.363
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  0.365
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  0.396
2007 Psciuk BT, Benderskii VA, Schlegel HB. Protonated acetylene revisited Theoretical Chemistry Accounts. 118: 75-80. DOI: 10.1007/S00214-006-0242-X  0.343
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  0.348
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  0.405
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  0.348
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  0.32
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  0.344
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  0.37
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  0.341
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  0.304
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  0.315
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  0.324
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  0.307
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  0.313
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  0.301
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  0.325
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  0.365
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  0.316
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  0.338
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  0.389
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  0.343
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  0.346
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  0.335
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  0.346
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  0.377
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  0.345
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  0.315
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  0.329
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  0.326
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  0.311
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  0.323
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  0.355
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  0.394
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  0.401
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  0.322
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  0.306
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  0.338
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  0.33
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  0.334
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  0.349
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  0.323
2001 Li X, Schlegel HB. Photodissociation of glyoxal: Resolution of a paradox Journal of Chemical Physics. 114: 8-10. DOI: 10.1063/1.1336545  0.398
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  0.329
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  0.347
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  0.384
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  0.307
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  0.39
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  0.314
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  0.316
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  0.398
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  0.327
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  0.33
1999 Farkas Ö, Schlegel HB. Methods for optimizing large molecules. II. Quadratic search The Journal of Chemical Physics. 111: 10806-10814. DOI: 10.1063/1.480484  0.305
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  0.343
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  0.316
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  0.316
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  0.38
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  0.311
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  0.344
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  0.355
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  0.327
1997 Baboul AG, Schlegel HB. Improved method for calculating projected frequencies along a reaction path The Journal of Chemical Physics. 107: 9413-9417. DOI: 10.1063/1.475238  0.301
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  0.329
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  0.341
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  0.34
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  0.3
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  0.329
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  0.338
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  0.385
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  0.344
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  0.307
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  0.351
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  0.308
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  0.423
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  0.323
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  0.377
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  0.356
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  0.367
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  0.368
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  0.377
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  0.323
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  0.347
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  0.327
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  0.335
1992 Schlegel HB. A comparison of geometry optimization with internal, cartesian, and mixed coordinates International Journal of Quantum Chemistry. 44: 243-252. DOI: 10.1002/Qua.560440821  0.304
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  0.357
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  0.308
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  0.382
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  0.304
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  0.319
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  0.352
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  0.358
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  0.323
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  0.341
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  0.372
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  0.318
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  0.377
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  0.305
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  0.33
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  0.347
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  0.367
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  0.367
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  0.385
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  0.31
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  0.356
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  0.305
1986 Bicerano J, Keem JE, Schlegel HB. Theoretical studies of hydrogen storage in binary Ti-Ni, Ti-Cu, and Ti-Fe alloys Theoretica Chimica Acta. 70: 265-296. DOI: 10.1007/Bf00534235  0.301
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  0.381
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  0.369
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  0.332
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  0.391
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  0.318
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  0.317
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  0.341
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  0.348
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  0.331
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  0.348
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  0.415
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  0.358
1982 Schlegel HB, Bhalla KC, Hase WL. Ab initio molecular orbital studies of atomic hydrogen + ethylene and atomic fluorine + ethylene. 2. Comparison of the energetics The Journal of Physical Chemistry. 86: 4883-4888. DOI: 10.1021/J100222A010  0.306
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  0.331
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  0.318
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  0.387
1982 Schlegel HB. Optimization of equilibrium geometries and transition structures Journal of Computational Chemistry. 3: 214-218. DOI: 10.1002/Jcc.540030212  0.32
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  0.33
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  0.307
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  0.346
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  0.351
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  0.315
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  0.35
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  0.343
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  0.337
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  0.309
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  0.367
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  0.306
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  0.38
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  0.344
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  0.334
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  0.331
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