H. Bernhard Schlegel - Publications

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

207 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
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  0.56
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  1
2019 Li W, Schlegel HB. Virtual Issue on Strong Field Chemistry. The Journal of Physical Chemistry Letters. 10: 2393. PMID 31091885 DOI: 10.1021/acs.jpclett.9b01031  0.84
2019 Li W, Schlegel HB. Virtual Issue on Strong Field Chemistry. The Journal of Physical Chemistry. A. 123: 4095. PMID 31091881 DOI: 10.1021/acs.jpca.9b02383  0.84
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  0.56
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  0.56
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  0.56
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  1
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  1
2017 Winney AH, Lee SK, Lin YF, Liao Q, Adhikari P, Basnayake G, Schlegel HB, Li W. Attosecond Electron Correlation Dynamics in Double Ionization of Benzene Probed with Two-Electron Angular Streaking. Physical Review Letters. 119: 123201. PMID 29341647 DOI: 10.1103/PhysRevLett.119.123201  0.84
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  0.4
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  0.84
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  1
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  1
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  0.52
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  0.52
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  1
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  1
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  0.76
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  1
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  0.84
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  1
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  0.76
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  0.52
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  1
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  0.52
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  0.56
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  0.68
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  0.68
2015 Li A, White JK, Arora K, Herroon MK, Martin PD, Schlegel HB, Podgorski I, Turro C, Kodanko JJ. Selective Release of Aromatic Heterocycles from Ruthenium Tris(2-pyridylmethyl)amine with Visible Light. Inorganic Chemistry. PMID 26670781 DOI: 10.1021/acs.inorgchem.5b02600  0.68
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  1
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  1
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  1
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  0.56
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2015 Krause P, Schlegel HB. Angle-dependent ionization of small molecules by time-dependent configuration interaction and an absorbing potential Journal of Physical Chemistry Letters. 6: 2140-2146. DOI: 10.1021/acs.jpclett.5b00929  1
2015 Birkholz AB, Schlegel HB. Using bonding to guide transition state optimization Journal of Computational Chemistry. 36: 1157-1166. DOI: 10.1002/jcc.23910  1
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  0.56
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  1
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  1
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  1
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  1
2014 Krause P, Schlegel HB. Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential Journal of Chemical Physics. 141. DOI: 10.1063/1.4900576  1
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  1
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  1
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  1
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  1
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  0.84
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  1
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  1
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  1
2013 Lee SK, Schlegel HB, Li W. Bond-selective dissociation of polyatomic cations in mid-infrared strong fields Journal of Physical Chemistry A. 117: 11202-11209. DOI: 10.1021/jp4038649  1
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  1
2013 Schlegel HB. Molecular dynamics in strong laser fields: A new algorithm for ab initio classical trajectories Journal of Chemical Theory and Computation. 9: 3293-3298. DOI: 10.1021/ct400388j  1
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  1
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  1
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  0.84
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  1
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  1
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  1
2012 Lee SK, Suits AG, Schlegel HB, Li W. A reaction accelerator: Mid-infrared strong field dissociation yields mode-selective chemistry Journal of Physical Chemistry Letters. 3: 2541-2547. DOI: 10.1021/jz301038b  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.56
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  1
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  1
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  1
2011 Lesh FD, Allard MM, Shanmugam R, Hryhorczuk LM, Endicott JF, Schlegel HB, Verani CN. Investigation of the electronic, photosubstitution, redox, and surface properties of new ruthenium(II)-containing amphiphiles. Inorganic Chemistry. 50: 969-77. PMID 21214170 DOI: 10.1021/ic1015934  1
2011 Lesh FD, Allard MM, Shanmugam R, Hryhorczuk LM, Endicott JF, Schlegel HB, Verani CN. Investigation of the electronic, photosubstitution, redox, and surface properties of new ruthenium(II)-containing amphiphiles. Inorganic Chemistry. 50: 969-77. PMID 21214170 DOI: 10.1021/ic1015934  1
2011 Zhou J, Schlegel HB. Dissociation of H2NCH dication in a strong laser field Journal of Physical Chemistry A. 115: 8375-8379. DOI: 10.1021/jp204264e  1
2011 Zhou J, Schlegel HB. Dissociation of H2NCH dication in a strong laser field Journal of Physical Chemistry A. 115: 8375-8379. DOI: 10.1021/jp204264e  1
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  1
2011 Schlegel HB. Geometry optimization Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 790-809. DOI: 10.1002/wcms.34  1
2010 Hratchian HP, Frisch MJ, Schlegel HB. Steepest descent reaction path integration using a first-order predictor-corrector method. The Journal of Chemical Physics. 133: 224101. PMID 21171677 DOI: 10.1063/1.3514202  1
2010 Hratchian HP, Frisch MJ, Schlegel HB. Steepest descent reaction path integration using a first-order predictor-corrector method. The Journal of Chemical Physics. 133: 224101. PMID 21171677 DOI: 10.1063/1.3514202  1
2010 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  1
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  1
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  1
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  0.76
2010 Tao P, Schlegel HB, Gatti DL. Common basis for the mechanism of metallo and non-metallo KDO8P synthases Journal of Inorganic Biochemistry. 104: 1267-1275. PMID 20825995 DOI: 10.1016/j.jinorgbio.2010.08.008  1
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  0.76
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  1
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  1
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  1
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  0.56
2010 Tao P, Schlegel HB. A toolkit to assist ONIOM calculations. Journal of Computational Chemistry. 31: 2363-9. PMID 20340103 DOI: 10.1002/jcc.21524  0.52
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  1
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  1
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  1
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  1
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  1
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  1
2010 Smith SM, Romanov DA, Heck G, Schlegel HB, Levis RJ. Observing the transition from stark-shifted, strong-field resonance to nonadiabatic excitation Journal of Physical Chemistry C. 114: 5645-5651. DOI: 10.1021/jp907372k  1
2010 Smith SM, Romanov DA, Heck G, Schlegel HB, Levis RJ. Observing the transition from stark-shifted, strong-field resonance to nonadiabatic excitation Journal of Physical Chemistry C. 114: 5645-5651. DOI: 10.1021/jp907372k  0.76
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: 9095-9097. DOI: 10.1021/ic1008329  1
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: 9095-9097. DOI: 10.1021/ic1008329  0.76
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: 6840-6852. DOI: 10.1021/ic100202h  1
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: 6840-6852. DOI: 10.1021/ic100202h  0.76
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  1
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  0.52
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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 Journal of Physical Chemistry A. 112: 13121-13127. DOI: 10.1021/jp8057492  1
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 Journal of Physical Chemistry A. 112: 13121-13127. DOI: 10.1021/jp8057492  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2007 Psciuk BT, Benderskii VA, Schlegel HB. Protonated acetylene revisited Theoretical Chemistry Accounts. 118: 75-80. DOI: 10.1007/s00214-006-0242-x  1
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  1
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  1
2006 Shakya R, Imbert C, Hratchian HP, Lanznaster M, Heeg MJ, McGarvey BR, Allard M, Schlegel HB, Verani CN. Structural, spectroscopic, and electrochemical behavior of trans-phenolato cobalt(III) complexes of asymmetric NN'O ligands as archetypes for metallomesogens. Dalton Transactions (Cambridge, England : 2003). 2517-25. PMID 16718335 DOI: 10.1039/b514190g  1
2006 Knox JE, Halls MD, Hratchian HP, Schlegel HB. Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis Physical Chemistry Chemical Physics. 8: 1371-1377. PMID 16633618 DOI: 10.1039/b514898g  1
2006 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  1
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  1
2006 Lanznaster M, Hratchian HP, Heeg MJ, Hryhorczuk LM, McGarvey BR, Schlegel HB, Verani CN. Structural and electronic behavior of unprecedented five-coordinate iron(III) and gallium(III) complexes with a new phenol-rich electroactive ligand. Inorganic Chemistry. 45: 955-7. PMID 16441098 DOI: 10.1021/ic050809i  1
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  1
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  1
2005 Hratchian HP, Schlegel HB. Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method. Journal of Chemical Theory and Computation. 1: 61-9. PMID 26641116 DOI: 10.1021/ct0499783  1
2005 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  1
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  1
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  1
2005 Hratchian HP, Sonnenberg JL, Hay PJ, Martin RL, Bursten BE, Schlegel HB. Theoretical investigation of uranyl dihydroxide: oxo ligand exchange, water catalysis, and vibrational spectra. The Journal of Physical Chemistry. A. 109: 8579-86. PMID 16834257 DOI: 10.1021/jp052616m  1
2005 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  1
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  1
2005 Meroueh SO, Fisher JF, Schlegel HB, Mobashery S. Ab initio QM/MM study of class A beta-lactamase acylation: dual participation of Glu166 and Lys73 in a concerted base promotion of Ser70. Journal of the American Chemical Society. 127: 15397-407. PMID 16262403 DOI: 10.1021/ja051592u  1
2005 Imbert C, Hratchian HP, Lanznaster M, Heeg MJ, Hryhorczuk LM, McGarvey BR, Schlegel HB, Verani CN. Influence of ligand rigidity and ring substitution on the structural and electronic behavior of trivalent iron and gallium complexes with asymmetric tridentate ligands. Inorganic Chemistry. 44: 7414-22. PMID 16212367 DOI: 10.1021/ic050658j  1
2005 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  1
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  1
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  1
2005 Kobrsi I, Knox JE, Heeg MJ, Schlegel HB, Winter CH. Weak carbon-hydrogen-nitrogen interactions affect the heterocyclic ligand bonding modes in barium complexes containing eta2-tetrazolato and eta2-pentazolato ligands. Inorganic Chemistry. 44: 4894-6. PMID 15998011 DOI: 10.1021/ic048171i  1
2005 Hratchian HP, Schlegel HB. Using Hessian updating to increase the efficiency of a Hessian based predictor-corrector reaction path following method Journal of Chemical Theory and Computation. 1: 61-69. DOI: 10.1021/ct0499783  1
2005 Hratchian HP, Schlegel HB. Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces Theory and Applications of Computational Chemistry. 195-249. DOI: 10.1016/B978-044451719-7/50053-6  1
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  1
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  1
2004 Hratchian HP, Schlegel HB. Accurate reaction paths using a Hessian based predictor-corrector integrator. The Journal of Chemical Physics. 120: 9918-24. PMID 15268010 DOI: 10.1063/1.1724823  1
2004 Park JE, Schlegel HG, Rhie HG, Lee HS. Nucleotide sequence and expression of the ncr nickel and cobalt resistance in Hafnia alvei 5-5 International Microbiology : the Official Journal of the Spanish Society For Microbiology. 7: 27-34. PMID 15179604  0.36
2004 Hratchian HP, Schlegel HB. Accurate reaction paths using a Hessian based predictor-corrector integrator Journal of Chemical Physics. 120: 9918-9924. DOI: 10.1063/1.1724823  1
2004 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  1
2004 Hratchian HP, Chowdhury SK, Gutiérrez-García VM, Amarasinghe KKD, Heeg MJ, Schlegel HB, Montgomery J. Combined experimental and computational investigation of the mechanism of nickel-catalyzed three-component addition processes Organometallics. 23: 4636-4646. DOI: 10.1021/om049471a  1
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  1
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  1
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  1
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  1
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.  1
2004 Knox JE, Hratchian HP, Trease N, Struble J, Schlegel HB, Holmes HLS. Using stationary points on potential energy surfaces to model intermolecular interactions and retention in gas chromatography Chromatographia. 59: 329-334.  1
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.  1
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  1
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  1
2003 Park JE, Young KE, Schlegel HG, Rhie HG, Lee HS. Conjugative plasmid mediated inducible nickel resistance in Hafnia alvei 5-5 International Microbiology. 6: 57-64. PMID 12730713  0.36
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  1
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  1
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  1
2003 Iyengar SS, Schlegel HB, Voth GA. Atom-centered density matrix propagation (ADMP): Generalizations using Bohmian mechanics Journal of Physical Chemistry A. 107: 7269-7277. DOI: 10.1021/jp034633m  1
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  1
2003 Farkas O, Schlegel HB. Geometry optimization methods for modeling large molecules Journal of Molecular Structure: Theochem. 666: 31-39. DOI: 10.1016/j.theochem.2003.08.010  1
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.  1
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.  1
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  0.68
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  1
2002 Seneviratne DS, Uddin J, Swayambunathan V, Schlegel HB, Endicott JF. Characteristics and properties of metal-to-ligand charge-transfer excited states in 2,3-bis(2-pyridyl)pyrazine and 2,2'-bypyridine ruthenium complexes. Perturbation-theory-based correlations of optical absorption and emission parameters with electrochemistry and thermal kinetics and related Ab initio calculations. Inorganic Chemistry. 41: 1502-17. PMID 11896719 DOI: 10.1021/ic010172c  1
2002 Torrent M, Vreven T, Musaev DG, Morokuma K, Farkas O, Schlegel HB. Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase. Journal of the American Chemical Society. 124: 192-3. PMID 11782169 DOI: 10.1021/ja016589z  1
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  1
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  1
2002 Farkas O, Schlegel HB. Methods for optimizing large molecules. Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS) Physical Chemistry Chemical Physics. 4: 11-15. DOI: 10.1039/b108658h  1
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  1
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  1
2002 Endicott JF, Schlegel HB, Uddin MJ, Seniveratne DS. MLCT excited states and charge delocalization in some ruthenium-ammine-polypyridyl complexes Coordination Chemistry Reviews. 229: 95-106. DOI: 10.1016/S0010-8545(02)00105-4  1
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 η2-pyrazolato ligands Angewandte Chemie - International Edition. 41: 1591-1594. DOI: 10.1002/1521-3773(20020503)41:9<1591::AID-ANIE1591>3.0.CO;2-D  1
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.  1
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.  1
2002 Rigby JH, Neale NA, Schlegel HB. Mechanistic studies on the reactions of bis(alkylthio)carbenes with vinyl isocyanates Heterocycles. 58: 105-113.  1
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.  1
2001 Yélamos C, Gust KR, Baboul AG, Heeg MJ, Schlegel HB, Winter CH. Early transition metal complexes containing 1,2,4-triazolato and tetrazolato ligands: synthesis, structure, and molecular orbital studies. Inorganic Chemistry. 40: 6451-62. PMID 11720501 DOI: 10.1021/ic0109389  1
2001 Njus D, Wigle M, Kelley PM, Kipp BH, Schlegel HB. Mechanism of ascorbic acid oxidation by cytochrome b(561). Biochemistry. 40: 11905-11. PMID 11570891 DOI: 10.1021/bi010403r  1
2001 Chen X, Wen Z, Xian M, Wang K, Ramachandran N, Tang X, Schlegel HB, Mutus B, Wang PG. Fluorophore-labeled S-nitrosothiols. The Journal of Organic Chemistry. 66: 6064-73. PMID 11529732 DOI: 10.1021/jo015658p  1
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  1
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  1
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  1
2000 McGill AD, Zhang W, Wittbrodt J, Wang J, Schlegel HB, Wang PG. para-Substituted N-nitroso-N-oxybenzenamine ammonium salts: a new class of redox-sensitive nitric oxide releasing compounds. Bioorganic & Medicinal Chemistry. 8: 405-12. PMID 10722163 DOI: 10.1016/S0968-0896(99)00300-4  1
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  0.68
1984 Lumma WC, Baldwin JJ, Bicking JB, Bolhofer WA, Hoffman JM, Phillips BT, Robb CM, Torchiana ML, Schlegel HB, Smith GM. Structure-activity, theoretical, and X-ray studies on the intramolecular interactions in a series of novel histamine H2 receptor antagonists. Journal of Medicinal Chemistry. 27: 1047-52. PMID 6146719  1
1981 Schlegel HB, Poe M, Hoogsteen K. Models for the binding of methotrexate to Escherichia coli dihydrofolate reductase: direct effect of carboxylate of aspartic acid 27 upon ultraviolet spectrum of methotrexate. Molecular Pharmacology. 20: 154-8. PMID 7027022  1
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