Schlegel, H. Bernhard - Department of Chemistry, Wayne State University

• Matrix Metalloproteinase 2 (MMP2) Inhibition: DFT and QM/MM Studies of the Deprotonation-Initialized Ring-Opening Reaction of the Sulfoxide Analogue of SB-3CT
• Geometry Optimization with QM/MM, ONIOM, and Other Combined Methods. I. Microiterations
• Subscriber access provided by Wayne State University The Journal of Physical Chemistry B is published by the American Chemical
• Synthesis, Characterization, and Hydrolysis Products of -tBu2pz)AlH(:1
• PAPER www.rsc.org/dalton | Dalton Transactions Structural, spectroscopic, and electrochemical behavior of trans-phenolato
• J.Med. Chem. 1984,27, 1047-1052 1047 The ester crystallized from ethanol (25mL) aswhite plates (0.56
• J. Am, Chem. SOC.1987, 109, 4193-4198 4193 Calculated Barrier Heights for OH + C2H2and OH + C2H,
• Subscriber access provided by Wayne State University The Journal of Physical Chemistry A is published by the American Chemical
• COMMUNICATIONS Angew. Chem. Int. Ed. 2002, 41, No. 9 WILEY-VCH Verlag GmbH, 69451 Weinheim, Germany, 2002 1433-7851/02/4109-1591 $ 20.00+.50/0 1591
• Dissociation of acetone radical cation (CH3COCH3 d): An ab initio direct classical trajectory studyw
• 7694 J. Am. Chem. SOC.1981,103, 7694-7696 Table 1. Applicationof Equation 2 to sN2
• J. Phys. Chem. 1993,97, 9981-9985 9981 An ab Initio MO Study of the Thermal Decomposition of Chlorinated Monosilanes,
• Ab Initio Molecular Dynamics Study of the Reaction between Th+ Jia Zhou and H. Bernhard Schlegel*
• 9118 J. Am. Chem. SOC.1992, 114, 9118-9122 Propane Buwe
• 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
• J. Am. Chem. SOC.1984, 106, 5841-5852 5847 by using the method developed by Huheey.13 It can be seen that
• 17June 1994 Chemical Physics Letters223 ( 1994) 269-274
• Synthesis, Structure, and Molecular Orbital Studies of Yttrium, Erbium, and Lutetium Complexes Bearing 2-Pyrazolato Ligands: Development of a New Class of Precursors for
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• J.Org. Chem. 1981,46, 1925-1927 1925 3 2 3 2 2.5
• 11178 J. Phys. Chem. 1994, 98, 11178-11180 Thermochemistry of BH,Cl, Calculated at the G-2 Level of Theory
• 1198 J. Am. Chem. SOC.1984, 106, 1198-1202 An MC-SCF Study of [1,3] and [1,2] Sigmatropic Shifts in
• 3394 J. Php. Chem. 1980, 84, 3394-3401 n back-donation. The value of AEpt-L/(AEpt-p+AEpt-p,)
• Gas-Phase Identity SN2 Reactions of Halide Anions and Methyl Halides with Retention of Configuration
• 7 October 1994 Chemical Physics Letters 228 ( 1994) 436-442
• stable specieson the potential energy surface of CH302+.dications is not questioned by the result. It should also be mentioned that
• 5576 J. Am. Chem. Soc. 1982, 104, 5576-5580 nitrogen of the free peptide (I) can be safely ascribed to the
• TB, NJ, APJ/337605/ART, 24/12/2009 The Astrophysical Journal, 709:15, 2010 ??? doi:10.1088/0004-637X/709/1/1
• Single Transition State Serves Two Mechanisms. Ab Initio Classical Trajectory Calculations of the Substitution-Electron Transfer Branching Ratio in CH2O-+ CH3Cl
• 5830 J. Phys. Chem. 1992, 96, 5830-5837 Ab Initio Study of the Structures, Properties, and Heats of Formation of
• THE JOURNAL OF CHEMICAL PHYSICS 133, 224101 (2010) Steepest descent reaction path integration using a first-order
• A Numerical Simulation of Nonadiabatic Electron Excitation in the Strong Field Regime: Linear Polyenes
• Synthesis, Structure, Bridge-Terminal Exchange Kinetics, and Molecular Orbital Calculations of Pyrazolate-Bridged Digallium Complexes Containing
• Electronic optical response of molecules in intense fields: Comparison of TD-HF, TD-CIS, and TD-CIS,,D... approaches
• Ab Initio QM/MM Study of Class A -Lactamase Acylation: Dual Participation of Glu166 and Lys73 in a Concerted Base
• Methods for optimizing large molecules. II. Quadratic search O don Farkasa)
• J. Am. Chem. SOC.1983, 105, 719-123 719 corded on a Cary 17 spectrophotometer and fluorescence spectra on a
• Nonadiabatic dynamics of polyatomic molecules and ions in strong laser fields Alexei N. Markevitch,1,3
• Lysine Carboxylation in Proteins: OXA-10 -Lactamase Jason B. Cross,1
• Hydrogen and Dihydrogen Bonding as Important Features of the Reactivity of the Bridging Hydride in
• J. Am. Chem. SOC.1982, 104, 5347-5351 5347 Tautomerization of Formamide, 2-Pyridone, and 4-Pyridone
• Tetrahedron Letters,Vol.23,No.6,pp 615-618,1982 0040-4039/82/060615-04$03.00/O Printed in Great Britain 01982 Pergamon Press Ltd.
• J. Phys. Chem. 1990, 94,7461-1471 7467 0 observed, L G S 4
• Reaction of CpH, with H and F TABLE I: Total Energies and Vibrational Frequencies
• while I1 is unstable. The difference between I and I1 could easily be understood by utilizing the approach presented in
• J. Phys. Chem. 1993,97,8207-8211 8207 Heats of Formation of SiH,,O and SiH,O* Calculated by ab Initio Molecular Orbital Methods at
• Effects of the Protein Environment on the Structure and Energetics of Active Sites of Metalloenzymes. ONIOM Study of Methane Monooxygenase and
• Methods for optimizing large molecules Part III.y An improved algorithm for geometry optimization using
• Molecular Orbital Studies of Titanium Nitride Chemical Vapor Deposition: Gas Phase Complex Formation,
• J. Org. Chem. 1987,52,4961-4966 4961 18110-71-9;5a, 103594-13-4;5b, 103594-14-5;5c,103624-16-4;5g,
• J. Am. Chem. SOC.1993,115, 1465-141 1 1465 Thermochemistry, Energy Comparisons, and Conformational
• Geometry optimization methods for modeling large molecules O don Farkasa,*, H. Bernhard Schlegelb
• Combined Experimental and Computational Investigation of the Mechanism of Nickel-Catalyzed
• Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO\H2CO: Direct classical trajectory
• 4642 J. Am. Chem. SOC. with a = 14.305A, b = 12.995A, c = 14.595A, fi = 93.16O, V = 2709
• NO Affinities of S-Nitrosothiols: A Direct Experimental and Computational Investigation of
• We attribute the differences to competing considerations of polar factors and odd electron distribution as illustrated by
• Spin Contamination in Inorganic Chemistry Calculations
• Insight into the Complex and Dynamic Process of Activation of Matrix Metalloproteinases
• Hiberty. ibid., 96, 2665 (1974); (g) F. Bernardi, I.0. Csizmadla, H. B. Schlegel, and S. Wolfe, Can.J. Chem., 53, 1144 (1975); (h)S. Wolfe, H.
• Exploration of Mechanisms for the Transformation of 8-Hydroxy Guanine Radical to FAPyG by Density Functional Theory
• J. Phys. Chem. 1982, 86, 4883-4888 4883 Ab Initio Molecular Orbital Studies of H + C,H4 and F + C2H4. 2. Comparison of the
• 7692 J. Am. Chem. Sot. 1981, 103, 7692-7694 conformation which is quite useful for discussion purposes. We
• pubs.acs.org/ICPublished on Web 09/20/2010r 2010 American Chemical Society Inorg. Chem. 2010, 49, 90959097 9095
• Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities
• Unusually Stable Pyrazolate-Bridged Dialuminum Complexes Containing Bridging Methyl Groups
• J. Phys. Chem. 1990, 94, 5523-5527 5523 Acknowledgment. We are grateful to the National Science helpful discussions.
• Ab Initio Classical Trajectory Study of the Fragmentation of C3H4 Dications on the Singlet and Triplet Surfaces
• A Single Transition State Serves Two Mechanisms: An ab Initio Classical Trajectory Study of the Electron Transfer and Substitution
• Comparison study of the prediction of Raman intensities using electronic structure methods
• AMBER Force Field Parameters for the Naturally Occurring Modified Nucleosides in RNA
• Static and Dynamic Polarizabilities of Conjugated Molecules and Their Cations Stanley M. Smith, Alexei N. Markevitch,, Dmitri A. Romanov,,| Xiaosong Li,
• Ab initio calculation of the a3 u interaction potential
• COMMUNICATIONS Some reasons not to use spin projected density functional theory
• Synthesis, Structure, and Molecular Orbital Calculations of (Pyrazolato)vanadium(III) Complexes Understanding 2
• J. Phys. Chem. 1984,88, 1141-1145 1141 Ab Initio Molecular Orbital Studies of CI + C,H, and H -tC,H,CI
• Optical Excitations in Carbon Architectures Based on Dodecadehydrotribenzo[18]annulene
• A redundant internal coordinate algorithm for optimization of periodic systems
• J.Org. Chem. 1995,60, 4653-4656 4653 Kinetic Isotope Effects as a Guide to
• Experimental and Theoretical Study of the Coordination of 1,2,4-Triazolato, Tetrazolato, and Pentazolato Ligands to the
• J. Am. Chem. Soc. 1987, 109, 7007-7015 7007 studied are 1285, 1116, and 1060cm-I; these may be associated
• An ab initio direct classical trajectory study of s-tetrazine photodissociation
• Glyoxal photodissociation. II. An ab initio direct classical trajectory study of C2H2O2\COH2CO
• Structures, Energetics, and Transition States of the Silicon-Phosphorus Compounds Si2PHn (n ) 7, 5, 3, 1). An ab Initio Molecular Orbital Study
• para-Substituted N-Nitroso-N-oxybenzenamine Ammonium Salts: A New Class of Redox-sensitive Nitric Oxide Releasing
• J. Phys. Chem. 1987, 91, 1857-1864 1857 Binary Association Complexes of LiH, BeH,, and BH,. Relative Isomer Stabilities and
• Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path
• Structure and infrared (IR) assignments for the OLED material: N,N-diphenyl-N,N-bis(1-naphthyl)-1,1-biphenyl-4,4/-diamine
• DFT Studies of the Ring-Opening Mechanism of SB-3CT, a Potent
• Numerical Simulation of Nonadiabatic Electron Excitation in the Strong Field Regime. 2. Linear Polyene Cations
• Numerical Bound State Electron Dynamics of Carbon Dioxide in the Strong-Field Regime Stanley M. Smith,,
• Feature Article Exploring Potential Energy Surfaces for Chemical
• Characteristics and Properties of Metal-to-Ligand Charge-Transfer Excited States in 2,3-Bis(2-pyridyl)pyrazine and 2,2-Bypyridine
• Observing the Transition from Stark-Shifted, Strong-Field Resonance to Nonadiabatic Stanley M. Smith,,|
• Surprising Titanium Complexes Bearing 2-Pyrazolato Ligands: Synthesis, Structure, and
• List of Publications of H. Bernhard Schlegel 1. Wolfe, S.; Schlegel, H. B.; Whangbo, M. -H.; Bernardi, F.; On the origin of the Bohlmann bands.
• Subscriber access provided by Wayne State University The Journal of Physical Chemistry A is published by the American Chemical
• An Exploration of Mechanisms for the Transformation of 8-Oxoguanine to Guanidinohydantoin and
• Software News and Updates A Toolkit to Assist ONIOM Calculations
• pubs.acs.org/IC Published on Web 07/08/2010 r 2010 American Chemical Society 6840 Inorg. Chem. 2010, 49, 68406852
• pubs.acs.org/ICPublished on Web 06/14/2010r 2010 American Chemical Society Inorg. Chem. 2010, 49, 65456551 6545
• QM/MM Studies of the Matrix Metalloproteinase 2 (MMP2) Inhibition Mechanism of (S)-SB-3CT and its Oxirane
• pubs.acs.org/ICPublished on Web 01/07/2011r 2011 American Chemical Society Inorg. Chem. 2011, 50, 969977 969
• r XXXX American Chemical Society A dx.doi.org/10.1021/jp107384p |J. Phys. Chem. A XXXX, XXX, 000000 pubs.acs.org/JPCA
• Structures, Energies, and Electrostatics for Methane Complexed with Alumina Clusters Ellen F. Sawilowsky, Oussama Meroueh, H. Bernhard Schlegel, and William L. Hase*
• Abstract. Scaling factors for obtaining fundamental vibrational frequencies from harmonic frequencies
• Photodissociation of glyoxal: Resolution of a paradox Xiaosong Li and H. Bernhard Schlegel
• Molecular Orbital Studies of Titanium Nitride Chemical Vapor Deposition: Imido Dimer Formation and
• Molecular Orbital Study of the First Excited State of the OLED Material Tris(8-hydroxyquinoline)aluminum(III)
• Fluorophore-Labeled S-Nitrosothiols Xinchao Chen, Zhong Wen, Ming Xian, Kun Wang, Niroshan Ramachandran,
• Mechanism of Ascorbic Acid Oxidation by Cytochrome b561 David Njus,*, Michael Wigle, Patrick M. Kelley, Brian H. Kipp,,| and H. Bernhard Schlegel
• Following Reaction Pathways Using a Damped Classical Trajectory Algorithm H. P. Hratchian and H. B. Schlegel*
• Chemistry Inside Carbon Nanotubes: the Menshutkin SN2 Reaction Mathew D. Halls and H. Bernhard Schlegel*
• Molecular Orbital Studies of Zinc Oxide Chemical Vapor Deposition: Gas-Phase Hydrolysis of Diethyl Zinc,
• Ab Initio Molecular Dynamics Bull. Korean Chem. Soc. 2003, Vol. 24, No. 6 1 Ab Initio Molecular Dynamics with Born-Oppenheimer and Extended
• Fragmentation Pathways in a Series of CH3COX Molecules in the Strong Field Regime Smriti Anand, Muhannad M. Zamari, Getahun Menkir, Robert J. Levis, and
• Accurate reaction paths using a Hessian based predictorcorrector integrator
• Sequential nonadiabatic excitation of large molecules and ions driven by strong laser fields Alexei N. Markevitch,1
• X-ray Crystal Structure of the Acylated -Lactam Sensor Domain of BlaR1 from Staphylococcus aureus and the Mechanism of Receptor Activation for
• A time-dependent HartreeFock approach for studying the electronic optical response of molecules in intense fields
• Computational Investigation of Irreversible Inactivation of the Zinc-Dependent Protease Carboxypeptidase A
• Weak Carbon-Hydrogen-Nitrogen Interactions Affect the Heterocyclic Ligand Bonding Modes in Barium Complexes Containing 2-Tetrazolato
• Comment on "Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics,
• Ab initio Ehrenfest dynamics Xiaosong Lia
• Influence of Ligand Rigidity and Ring Substitution on the Structural and Electronic Behavior of Trivalent Iron and Gallium Complexes with
• Dissociation of Benzene Dication [C6H6]2+: Exploring the Potential Energy Surface Smriti Anand and H. Bernhard Schlegel*
• Structural and Electronic Behavior of Unprecedented Five-Coordinate Iron(III) and Gallium(III) Complexes with a New Phenol-Rich
• A Single Transition State Serves Two Mechanisms. The Branching Ratio for CH2O-+ CH3Cl on Improved Potential Energy Surfaces
• PAPER www.rsc.org/obc | Organic & Biomolecular Chemistry A computational exploration of some transnitrosation and thiolation
• Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis John E. Knox,w Mathew D. Halls, Hrant P. Hratchianz and H. Bernhard Schlegel*
• Molecular Orbital Studies of Zinc Oxide Chemical Vapor Deposition: Gas-Phase Radical Reactions
• Molecular Physics, Vol. 104, Nos. 57, 10 March10 April 2006, 701714 Geometry optimization with QM/MM methods II: Explicit
• Theor Chem Acc (2007) 118:7580 DOI 10.1007/s00214-006-0242-x
• A Definitive Example of a Geometric "Entatic State" Effect: Electron-Transfer Kinetics for a Copper(II/I) Complex Involving
• Subscriber access provided by Wayne State University Chemical Research in Toxicology is published by the American Chemical Society.
• Subscriber access provided by Wayne State University Journal of Chemical Theory and Computation is published by the American
• pubs.acs.org/BiochemistryPublished on Web 09/15/2009r 2009 American Chemical Society Biochemistry 2009, 48, 98399847 9839
• pubs.acs.org/Biochemistryr XXXX American Chemical Society Biochemistry XXXX, XXX, 000000 A
• J. Am. Chem. SOC.1990, 112, 483-491 483 MC-SCF Study of the Addition Reaction of the lAg Oxygen
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• J.Org. Chem. 1990,55, 3325-3330 3325 Ithaco Model 391A lock-in amplifier. A plot of the ac current
• J. Am. Chem. SOC.1990,112,7065-7067 7065 Table I. Barriers' Relative to Isolated Reactants for NH, + H202 + n(H20) [n 0,1, 21
• Overtone spectra of C-H bonds and vibrational ab initio study of methoxy Carlos Manzanares I,") Dalat Walla, Randal Seburg, and Michael R. Wedlock
• J. Am. Chem. SOC.1991, 113,7031-7033 7031 Figure 2. The 1Q agarose ethidium bromide gels showing the elcctro-
• 6784 J. Phys. Chem. 1991, 95, 6784-6792 Klnetlcs of the Reaction between OH and Hopon the Singlet Potentlal Energy Surface
• 298 J. Phys. Chem. 1992, 96, 298-302 An ab Initio Study of Hydrogen Atom Abstractions from Substituted Methanes by
• J. Phys. Chem. 1992,96, 1767-1774 1767 Acknowledgment. We thank the National Sciences and En-
• 1620 J. Phys. Chem. 1992, 96, 1620-1625 An ab Initio Molecular Orbital Study of the Thermal Decomposition of Fluorinated
• 1758 J. Phys. Chem. 1992, 96, 1758-1764 Ab Initio MO Study of the Thermal Decomposition of Fluorinated Disilanes,
• J. Am. Chem. SOC.1992, 114, 7207-7217 7207 Footnotes for Table I1 (continued)
• 10916 J. Am. Chem. SOC.1993, 115, 10916-10924 Theoretical Study of Reaction Pathways for F-+ H3SiCHO
• 8732 J. Phys. Chem. 1993,97, 8132-8735 Heats of Formation of SiHmClnCalculated by ab Initio Molecular Orbital Methods
• J. Am. Chem. Soc. 1993,115, 10237-10246 10237 A Theoretical Model for the Orientation of Carbene Insertion
• J. Am. Chem. SOC.1993,115, 8763-8769 8763 Structure and Reactivity of Diamidoiron(111) Hydroperoxide.
• J. Am. Chem. SOC.1994,116, 3415-3482 3415 A Model for the Free Radical and Electrophilic Hydroxylation
• 8910 J. Phys. Chem. 1994,98, 8910-8913 Ab Initio Study of the Initial Reactions in Silane Combustion: SiH3 + 0 2 -Products
• Evaluation of S2 for correlated wave functions and spin projection of unrestricted Mbller-Plesset perturbation theory
• J. Am. Chem. SOC.1995,117, 10121-10122 10121 Theoretical Model for an Alternate Mechanism for
• An ab Initio Study of the Transition State and Forward and Reverse Rate Constants for C2H5 h H + C2H4
• The Energetics of Valence Isomerization in the Norbornadiene-Quadricyclane System
• Structures and Energetics of Some Silicon-Phosphorus Compounds: SiHmPHn, SiHmPHnSiHo, and (SiH3)3P. An ab
• A Reassessment of the Bond Dissociation Energies of Peroxides. An ab Initio Study
• Ab Initio Molecular Orbital Calculations of Ring Opening of Cyclopropylcarbinyl Radicals
• A combined method for determining reaction paths, minima, and transition state geometries
• Nature of the Transition Structure for Alkene Epoxidation by Peroxyformic Acid, Dioxirane, and Dimethyldioxirane: A Comparison of B3LYP Density Functional Theory
• Ab Initio Photoisomerization Dynamics of a Simple Retinal Chromophore Model
• Improved method for calculating projected frequencies along a reaction path
• Dissociative Electron Transfer, Substitution, and Borderline Mechanisms in Reactions of Ketyl Radical Anions. Differences
• Ab Initio Molecular Orbital Calculations of Electronic Effects on the Kinetics of Cyclopropylcarbinyl Radical Ring Openings
• 29 May 1998 Z .Chemical Physics Letters 288 1998 621627
• Ab Initio Study of the Interaction of Water with Cluster Models of the Aluminum Terminated (0001) r-Aluminum Oxide Surface
• Ab initio classical trajectories on the BornOppenheimer surface: Hessian-based integrators using fifth-order polynomial
• Ab initio classical trajectories on the BornOppenheimer surface: Updating methods for Hessian-based integrators
• results of this measurement are also shown in Figure 1. As the data show, the lifetime of singlet oxygen varies in a very
• (11) J. A. Hashmall, B. E. Mills, D. A. Shirley, and A. Streitwieser,Jr., J. Am. (12) D. W. Davis and D. A. Shirley, J. Electron Spectrosc.M a t . Phenom.,
• MLCT excited states and charge delocalization in some ruthenium/ ammine/polypyridyl complexes
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• Communications to the Editor 6499 Nbenzyloxycarbonylbenzyl ester 7.
• BOND LENGTHENING AND THROUGH-BOND INTERACTIONS IN p,p'-DIBENZENE
• Derivative Studies in Hartree-Fock and M?ller-~/ Plesset Theories
• J. Phys. Chem. 1984, 88, 1339-1347 1339 Analytic Function for the H 4-CH3e CH, Potential Energy Surface
• J. Phys. Chem. 1984, 88, 1981-1987 1981 follows. (1) The equilibrium constant between the two kinds of
• J. Phys. Chem. 1985, 89, 537-541 537 @G= Dioctadecyldimethylammonium cation
• J. Am. Chem. Sot. 1985, 107, 2837-2841 2837 assisted electronic relaxation process, suggests that a bifurcation
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• Downloaded 20 Aug 2002 to 141.217.27.187. Redistribution subject to AIP license or copyright, see http://ojps.aip.org/jcpo/jcpcr.jsp Downloaded 20 Aug 2002 to 141.217.27.187. Redistribution subject to AIP license or copyright, see http://ojps.aip.org/jcpo
• DownloadedBy:[IndianaUniversityLibraries]At:20:5830June2008 Molecular Physics, Vol. 105, Nos. 1922, 10 October20 November 2007, 27192729
• Empirical Valence-Bond Models for Reactive Potential Energy Surfaces Using Distributed Gaussians
• 6870 J. Am. Chem. SOC.1993,115, 68704876 A Curious Artifact in the Potential Energy Surface for the
• On the Physical Origin of Blue-Shifted Hydrogen Bonds Xiaosong Li, Lei Liu, and H. Bernhard Schlegel*,
• J. Phys. Chem. 1994,98, 5855-5861 5855 Dipole Moments, Polarizabilities, and Infrared Intensities Calculated with Electric Field
• J. Org. Chem. 1993,58,6135-6138 8138 Torsional Barriers in a-KetoAmides. Model
• The Irrelevance of d-Orbital Conjugation. I. The a-Thiocarbanion. A Comparative Quantum Chemical Study
• J. Phys. Chem. 1990, 94,1439-7445 7439 performed as a function of the energy E, associated with gauche
• Surface-Enhanced Raman Spectra of Phthalimide. Interpretation of the SERS Spectra of the Surface Complex Formed on Silver Islands and Colloids
• 1368 J. Phys. Chem. 1993,97,1368-1373 Ab Initio Study of the Reaction Pathways for Si+ + Six4 (X = F, C1)
• 4622 J. Am. Chem. SOC.1989, 111, 4622-4627 also not as high and the associated kinetic energy release (3.2 eV)
• be of the order of lo3M-l at 298 K when B is 2,6-dimethyl-pyridine.14 Since the hydrogen-bonding equilibrium is expected
• 5August 1994 ChemicalPhysicsLetters225 (1994) 41O-415
• Thermochemistry of Iron Chlorides and Their Positive and Negative Ions Robert D. Bach,* David S. Shobe, and H. Bernhard Schlegel
• PhysicalChemistryThe Journal of 0 Copyright, 1982, by the American Chemical Society
• J. Phys. Chem. 1988, 92, 3075-3078 3075 at Keio University, Yokohama, Japan, and Dr. Wesley D. Allen
• J. Phys. Chem. 1989, 93, 2435-2440 2435 The decays were found to be strongly curved, and the fit to the
• Methods for geometry optimization of large molecules. I. An O,,N2 algorithm for solving systems of linear equations for the transformation
• pubs.acs.org/IC Published on Web 05/11/2010 r 2010 American Chemical Society 5202 Inorg. Chem. 2010, 49, 52025211
• Early Transition Metal Complexes Containing 1,2,4-Triazolato and Tetrazolato Ligands: Synthesis, Structure, and Molecular Orbital Studies
• Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path
• Inversion versus Retention of Configuration for Nucleophilic Substitution at Vinylic Carbon
• Theoretical Investigation of Uranyl Dihydroxide: Oxo Ligand Exchange, Water Catalysis, and Vibrational Spectra
• J.Org. Chem. 1989,54, 2931-2935 Electronic Factors Influencing the Activation Barrier of the Diels-Alder
• Glyoxal photodissociation. An ab initio direct classical trajectory study of C2H2O2\H22CO
• Electronic excitations in anti-aromatic dehydro[12]-and aromatic dehydro[18]annulenes: a time-dependent density
• 2886 J. Org. Chem. 1982,47, 2886-2891 88-88.5 "C; ['Y]D +9.2' (C 3.5, CHCld;'H NMR (250 MHz,CDC13)
• RESEARCHARTICLE Copyright 2006 American Scientific Publishers
• Improved algorithms for reaction path following: Higher-order implicit algorithms
• J. Am. Chem. SOC.1994,116, 5379-5391 5379 Oxidation of Amines and Sulfides with Hydrogen Peroxide and
• J. Phys. Chem. 1987, 91, 3489-3494 3489 Ab Initio Study of the CO, Dimer and the COPIon Complexes (C02),+ and (CO,),'
• Common basis for the mechanism of metallo and non-metallo KDO8P synthases Peng Tao a,b,1
• Ruthenium Complexes Bearing 5-Pyrazolato Jayani R. Perera, Mary Jane Heeg, H. Bernhard Schlegel, and
• Unimolecular Dissociation of Formyl Halides HXCO f CO + HX (X) F, Cl): An Ab Initio Direct Classical Trajectory Study
• Ab Initio Classical Trajectory Study of the Dissociation of Neutral and Positively Charged Methanimine (CH2NHn+
• Computational Study on Nature of Transition Structure for Oxygen
• Abstract. This article provides an outline of the title paper by Peter Pulay and discusses some of the
• A Comparative Quantum Chemical Investigation of the Bonding in First and Second Row Ylides
• 6254 J. Phys. Chem. 1984, 88, 6254-6258 in the formation of "(A) from hydrazine. In methylamine the
• Molecular orbital studies of titanium nitride chemical vapor deposition: gas phase b-elimination
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• J. Am. Chem. SOC.1988, 110, 5993-5995 5993 transfer and terminated by reductive elimination.
• Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in
• Ultrafast Radiationless Deactivation of Organic Dyes: Evidence for a Two-State Two-Mode Pathway in Polymethine Cyanines
• J. Am. Chem. SOC.1991, 113, 6001-6011 6001 and 3A, to a value much shorter than a typical Si-Si bond, as
• An ab initio quasi-classical direct dynamics investigation of the product energy distributionsF + C
• J. Am. Chem. Soc. 1982, 104, 1375-1380 1375 inosine (Ino) and 5'-GMP complexes such as [(NH3),F`t(InoH1)]+
• 7064 J. Am. Chem. SOC.1990, 112, 7064-7065 termination, a value of 1.055 f 0.001 was obtained (data not
• A nonorthogonal CI treatment of symmetry breaking in sigma formyloxyl radical
• Ab Initio Classical Trajectory Calculations of Acetylene Dication Dissociation Xiaosong Li and H. Bernhard Schlegel*
• Identification and treatment of internal rotation in normal mode vibrational analysis
• Numerical Simulation of Nonadiabatic Electron Excitation in the Strong-Field Regime. 3. Polyacene Neutrals and Cations
• Potential Surfaces for Unimolecular and Bimolecular Gas Phase Reactions of BHmCln Calculated at the G2 Level of Theory
• Synthesis, Structure, and Properties of Magnesocene Amine Adducts. Structural Distortions Arising from
• Geometry Optimization of Kringle 1 of Plasminogen Using the PM3
• Published: June 24, 2011 r 2011 American Chemical Society 8375 dx.doi.org/10.1021/jp204264e |J. Phys. Chem. A 2011, 115, 83758379
• Published: September 16, 2011 r 2011 American Chemical Society 11832 dx.doi.org/10.1021/jp206437s |J. Phys. Chem. A 2011, 115, 1183211840
• Published: November 08, 2011 r 2011 American Chemical Society 11965 dx.doi.org/10.1021/ic2010387 |Inorg. Chem. 2011, 50, 1196511977