Simons, Jack - Department of Chemistry, University of Utah

• On the Possibility of Binding of Two Electrons to Dipole Potentials
• Theoretical Analysis of the Electronic Structure and Bonding Stability of the TCNE Dimer Dianion (TCNE)2
• Volurne 27, num ber 4 CHEMICAL PHYSICS LETIERS 15 August 1974 . THEORETICAL STUDIES OF MOLECULAR IONS.
• Tunable interfacial properties of epitaxial graphene on metal substrates Chendong Zhang,1
• 1038 J. Am. Chem. SOC.1987, 109, 1038-1043 Monte Carlo Simulations of Small Ion-Pair Hydrate Clusters
• Local Strain-Mediated Chemical Potential Control of Quantum Dot Self-Organization in Heteroepitaxy
• INTERNATIONAL JOURNAL OF Q.UANTUM CHEMISTRY, VOL. VI, 439-448 (1972) The Use of Explieitly Correlated, P artially
• Enhanced growth instability of strained film on wavy substrate Hangyao Wang,a
• CHAP TER 17 DETACHMENT PROCESSES FOR MOLECULAR ANIONS
• Influence of germanium on thermal dewetting and agglomeration of the silicon template layer in thin silicon-on-insulator
• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VeL. XXI, 727-739 (1982) Complex Coordinate Rotation Calculation of
• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. VOL. XXIII. 1723-1738 (1983) CoordinateRotation Studiesof H-, He-, Be-, Mg-
• Manipulation of Electron Beam Propagation by Hetero-Dimensional
• First Evidence of Rhombic (NaCl)2 -. Ab Initio Reexamination of the Sodium Chloride
• Molecular Anions Jack Simons
• Chapter 8. Chemical Dynamics Chemical dynamics is a field in which scientists study the rates and mechanisms
• Chemical Physics 14 (1976) 145-158 t9 North-Holland Publishing Company
• New anionic states of the lithium trimer Maciej Gutowski') and Jack Simons
• Potential energy surfaces and reactive dynamics of Zn(3 Michael R. Salazar and Jack Simons
• Modified Timoshenko formula for bending of ultrathin strained bilayer films Ji Zang and Feng Liua
• Experimental Observation of Pentaatomic Tetracoordinate Planar Carbon-Containing Molecules
• Electronic Wavefunctions Must Also Possess Proper Symmetry. These Include Angular Momentum and Point Group Symmetries
• Inverse Sodium Hydride: A Theoretical Study Agnieszka Sawicka,, Piotr Skurski,, and Jack Simons*,
• SECOND QUANTIZATION-BASED METIJODS IN
• Part1 UnderlyingPhysicalPrinciples 1 Chapter l PotentialEnergy$urfaces 3
• Tetracoordinated Planar Carbon in the Al4C-Anion. A Combined
• List of Simons Group Co-workers Prof. Wesley D. Smith, Professor SmithW@byui.edu
• Volume 10. number 2 CHEMICAL PHYSICS LETTERS IS July 1971 CONSTRUCTION OF APPROOCIMATELY N-REPRESENTABLE DEN SITY MATRICES.
• Volume 14, number 5 CHEMICAL PHYSICS LETTERS 1 JuIy 1972 DIFFUSIQ.N OF OPTICALL y PUMPED MOLECULES
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• Volume 26, number 2 CHEMICAL PHYSICS LETTERS 15 May 1974 THEORETOCAL STUDIES OF MOLECULAR IONS.
• T H E J O U R N A L O F P H Y S I C A L C H E M I S T R Y
• Volume 48, number 2 CHEMICAL PHYSICS LETTERS l June 1977 A SIMPLEAPPROACHTO PREDlCTINGRESONANCELEVELS
• INTERNATIONAL JOURNAL OFQUANTUM CHEMISTRY, VeL. XI, 971-978 (1977) A Surveyof Some '
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• J. Phys. B: Atom. Molec. Phys., Vol. 10;No. 14, 1977, Printed in Great Britain. @ 1977 Equations-of-motion formulation of many-body
• INTERNATIONAL JOURNAL OF Nature of theAutodetachingSUb~Pl/2 ThresholaStates of the
• 6930 Journal of the American Chemical Society 1 100:22 / October 25, 1978 Low-Lying Electronic States of Unsaturated Carbenes.
• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. VOL. XVI. 1209-1237(1979) Polarization Green's Function with Multiconfiguration
• 6174 Journal of the American Chemical Society / 101:ZI / October 10, 1979 dimensional lattice and is not necessarily related to the optical
• Multiconfigurational Wavefunction Optimization
• The Electronic Structure oCSinglet Cy ci open tadi en y li dene
• Chemical Physics 56 (1981) 327-335 North-Holland Publishing Company
• JACK SIMONS* Chemistry Department, University olUtah, Salt [ake
• Electron Propagator Studies oCMolecular JACK SIMONS
• J. phys. Chem. 1982, 86, 3615-3620 3815 TABLE 11: Summaryof N,O,Cross SectionsRb
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• Reprinted from ACS SYMPOSIUM SERIES, No. 263 RESONANCES IN ELECTRON-MOLECULE SCATIERING
• Chemieal Physies 87 (1984) 215-221 North-Holland, Amsterdam
• of the weighting function, eq 10. The error is at its highest at x = 0 due to the little weight given to this end when k I0.
• CONFIGURATION INTERACTION ENERGY DERIVATIVES Jack Simons
• Chemical Physics 102 (1986) 45-54 North-Holland, Amsterdam
• Proc. Indian Acad. Sci. (Chem. Sci.), Vol. 96, Nos 3 &~4, February 1986, pp. 127-134. @ Printcd in India.
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• 580 J. Phys. Chem. 1986, 90, 580-583 A Dtfferent View of Molecular Electronic Transltlons
• 2818 J. Phys. Chem. 1987, 91, 2818-2825 Fragmentation Dynamics of Solvent-Clustered Ion Pairs
• J. Phys. Chem. 1987, 91, 6151-6158 6151 figuration selection is less severe than that of basis set truncation,
• J. Phys. Chem. 1988, 92, 6179-6182 6179 TABLE 111: Relative Concentrations of Ethanes and Ethylenes in
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• PhysicalChemistryThe Journalof 0 Copyright, 1989, by the American Chemical Society
• Strategie s for Walking on Potential Energy Surfaces Using Local Quadratic Approximations
• COLDFUSlON-RECENTSTAruS AND A NEW DOOR FOR Jack Simons, Henry Eyring Professor of Chemistry
• Cf".Rev. 1891. 91. 669-677 (Mo Double-Rydberg Molecular Anions
• Reprinted Crom Journa} oCChamica} Education, Vol. 68, Page 131, February 1991. Copyright @ 1991 by the Division oCChamica} Education oCthe American Chemical godety, and reprinted by permission oC
• A rigorous upper bound energy for the unitary coupled electron pair approximation method
• 1074 J. Phys. Chem. 1991, 95, 1074-1076 Theoretlcal Study of Anion-Molecule Interactions: H-+ HF -H2+ F-
• J. Phys. Chem. 1991,95, 10419-10424 10419 approximation with two-body correlations has so far been tested
• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. 41, 793-810 (1992) Self-Consistent-Field Potential-Energy Surfaces
• J. Am. Chem. SOC.1992,114, 10569-10572 10569 exists. Moreover, differences that do occur can be reasonably
• Relative stabilities of fullerene, cumulene, and polyacetylene structures for C,:n=18-60
• Direct atomic-orbital-based time-dependent Hartree-Fock calculations of frequency-dependent polarizabilities
• Ab h&/o potential-energy surfaces for Cd(P) + H, 3 CdH(X *X+) + H, HCdH(X IX,`,, Cd(3P)+ H,, and Cd(%)+ H + H
• Theoretical search for large Rydberg molecules: NH3CH3, NH2(CH&, NWH3)3, and WH3J4
• The BsLi molecule's electronic and geometrical structure Edward Eat-La)Ramon Hernandez,b)and Jack Simons
• 644 J. Phys. Chem. 1992, 96, 644-650 where Xi = 4r2ui2and k12is the coupling force constant. The
• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. 48, 211-218 (1993) Finding Transition States When
• Collisional energy transfer in bimolecular ion-molecule dynamics M++(H,; DZ; or HD)+(MH++H; MD++D; MH++D; or MD++H)
• Interpretation of the hyperfine coupling constants of the boron trimer in rare-gas matrices
• Calculation of hyperfine coupling constants of the ground state X of PJHand B2
• Calculation of hyperfine coupling constants of the CN and CP ground state radicals
• Graphical description of the symmetries of potential energy surfaces Veronika V. Nefedova, Alexander I. Boldyrev, and Jack Simons
• 1526 J. Phys. Chem. 1993,97, 1526-1532 Diatomic Molecules Containing Electropositive Atoms Favor High-Spin States
• 9262 J. Am. Chem. SOC.1994,116, 9262-9268 Vertical Electron Detachment Energies for Octahedral
• Interaction of an aluminum atom with an alkaline earth atom: Spectroscopic and a& inHo investigations of AlCa
• Combining doubly charged cations and anions to form new species Nick Gonzales and Jack Simons
• J. Phys. Chem. 1994,98, 1427-1435 1427 Vertical and Adiabatic Ionization Energies and Electron Affinities of New Si& and Si,O (n=
• 2298 J. Phys.. Chem. 1994,98, 2298-2300 Isolated Sod2-and Pod3-Anions Do Not Exist
• 8326 J. Phys. Chem. 1994,98, 8326-8330 Anionic and Neutral States of LiJO
• Ab initio vibrationrotation-tunneling spectra and dynamics of H2F and its isotopomers
• J. Phys. Chem. 1995,99, 15041-15045 15041 Ab Initio Study of the Strong Binding of Be0 to Li, Be, and B Atoms in the
• 30 August 1996 CHEMICAL ELSEVIER Chemical Physics Letters 259 (1996) 199-203
• 29 November 1996 Chemical Physics Letters 262 (1996) 807-812
• Properties of Closed-Shell, Octahedral, Multiply-Charged Hexafluorometallates MF6
• Polyhedral Ionic Molecules Alexander I. Boldyrev and Jack Simons*
• Ab Initio Predictions of New Carbon Hypermagnesium Species: Mg2C and Mg3C Alexander I. Boldyrev and Jack Simons*
• MOLECULAR PHYSICS, 1997, VOL. 92, NO. 3, 365 379 Ab initio study of the bonding of zinc atoms to rst-and second-row
• Tetracoordinated Planar Carbon in Pentaatomic Molecules Alexander I. Boldyrev and Jack Simons*
• Laser Photolysis of Matrix-Isolated Methyl Nitrate: Experimental and Theoretical Characterization of the Infrared Spectrum of Imine
• Reactive dynamics for Zn,,3 P... H2 /D2 /HD~ZnH/ZnD H/D: Rotational
• Inversion in the relative stabilities of HBO and BOH upon ionization Alexander I. Boldyrev and Jack Simonsa)
• First experimental photoelectron spectra of superhalogens and their theoretical interpretations
• The electronic structure and chemical bonding of hypermetallic Al5C by ab initio calculations and anion photoelectron spectroscopy
• Unusual Thresholds and Isotope Effects in Al+ + H2/D2/HD Reactions Richard Bell and Jack Simons*
• On the Possibility of Mixed Rydberg-Valence Bonds Alexander I. Boldyrev and Jack Simons*
• Dissociative Recombination of H3O+ Anthony E. Ketvirtis and Jack Simons*
• Sponge Model for the Kinetics of Surface Thermal Decomposition of Microcrystalline Solids: Application to HMX
• How to Choose a One-Electron Basis Set to Reliably Describe a Dipole-Bound Anion
• Valence-Rydberg Bonding in Bimolecular R-Ca+ Anthony E. Ketvirtis and Jack Simons*
• Experimental and Theoretical Investigations of the Stability of Two Small Gaseous Dicarboxylate Dianions: Acetylene Dicarboxylate and
• A dipole-bound dianion Piotr Skurski
• Non-ionic and zwitterionic forms of neutral arginine an ab initio study
• Quantum structural methods for atoms and molecules 1907 Quantum structural methods for atoms and molecules
• Quasidegeneracy of Zwitterionic and Canonical Tautomers of Arginine Solvated by an Excess
• Ab initio electronic structure of HCN dipole-bound anions
• An excess electron binding to the `purple' zwitterion quinonoid Agnieszka Sawicka a,b
• An excess electron bound to urea. III. The urea dimer as an electron trap Piotr Skurski
• Mechanism for Damage to DNA by Low-Energy Electrons Robyn Barrios, Piotr Skurski, and Jack Simons*
• Temperature Dependence of the Biotin-Avidin Bond-Rupture Force Studied by Atomic Force Microscopy
• Bound-Excited Electronic States of the Anion of 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane
• Chemical Reduction of 2,4,6-Tricyano-1,3,5-triazine and 1,3,5-Tricyanobenzene. Formation of Novel
• MOLECULAR PHYSICS, MAY 2003, VOL. 101, NO. 9, 12591265 electronically stable?
• Equations of Motion (EOM) Methods for Computing Electron Affinities Jack Simons
• Excess Electron Attachment to Disulfide-Bridged L,L-Cystine. An ab Initio Study Agnieszka Sawicka,, Piotr Skurski,*,, and Jack Simons
• Damage to Model DNA Fragments by 0.25-1.0 eV Electrons Attached to a Thymine * Joanna Berdys,, Piotr Skurski,, and Jack Simons*,
• EQUATIONS OF MOTION THEORY FOR ELECTRON AFFINITIES Jack SIMONS
• Low-Energy (0.1 eV) Electron Attachment SS Bond Cleavage
• Dissociative Low-Energy Electron Attachment to the CS Bond of H3CSCH3 Influenced by
• Electron Attachment Step in Electron Capture Dissociation (ECD) and Electron Transfer Dissociation (ETD)
• Transition-State Energy and Geometry, Exothermicity, and van der Waals Wells on the F + H2 f FH + H Ground-State Surface Calculated at the r12-ACPF-2 Level
• Catalytic Hydrodeoxygenation of Methyl-Substituted Phenols: Correlations of Kinetic Parameters with Molecular Properties
• Backbone and Side-Chain Cleavages in Electron Detachment Dissociation (EDD) Iwona Anusiewicz,, Marek Jasionowski, Piotr Skurski,, and Jack Simons*,
• The Role of Excited Rydberg States in Electron Transfer Dissociation Monika Sobczyk and Jack Simons*
• Solid-State NMR Spectra and Long Intradimer Bonds in the -[TCNE]2 Mark Strohmeier, Dewey H. Barich, David M. Grant,* Joel S. Miller, Ronald J. Pugmire, and
• International Journal of Mass Spectrometry 253 (2006) 274280 Distance dependence of through-bond electron transfer rates in
• How Do Low-Energy (0.1-2 eV) Electrons Cause DNA-Strand
• Cleavage of thymine N3H bonds by low-energy electrons attached Magali Theodore 1
• International Journal of Mass Spectrometry 265 (2007) 197212 Possible mechanisms for protecting N C bonds in helical
• Electron Binding Capabilities of Some Silylenes Having Small Singlet-Triplet Splittings or Triplet Ground States
• Available online at www.sciencedirect.com International Journal of Mass Spectrometry 269 (2008) 149164
• REVIEW ARTICLE Molecular Anions
• Electron Transfer in Gaseous Positively Charged Peptides --
• One-Electron Electron-Molecule Potentials Consistent with ab Initio Mller-Plesset Jack Simons*
• Martin Head-Gordon Chemical Accuracy from Electronic
• Bistability of Nanoscale Ag Islands on a Si111-4 1-In Surface Induced by Anisotropic Stress Dayan Ma,1,3
• Theory of Directed Nucleation of Strained Islands on Patterned Substrates and Feng Liu2,*
• Mechanism for Nanotube Formation from Self-Bending Nanofilms Driven by Atomic-Scale Surface-Stress Imbalance
• Quantum Size Effect on Adatom Surface Diffusion Li-Ying Ma,1
• Towards Quantitative Understanding of Formation and Stability of Ge Hut Islands on Si(001) Guang-Hong Lu1,2
• WILEY-VCH Verlag GmbH ISBN 3-27-29308-6
• Part 1. Background Material In this portion of the text, most of the topics that are appropriate to an
• Chapter 7. Statistical Mechanics When one is faced with a system containing many molecules at or near thermal
• Chapter 2 I Energy and Wavefunction Optimization Methods
• Chapter 41 The Coupled-Cluster A. INTRODUCTION
• Chapter 6 IGreen's Functions A. INTRODUCfION
• Molecular Orbita I and Contiguration-Mixing Ideas
• Applications to ThermaI Reactions
• Theoryand Applications Perta in ing to
• Examples 01 Photochemical Reactions
• Append ix A Overview ot ob Initio
• The Nature 01 Photon-Induced
• Problems Relating to Thermal Processes (Chap ter 4) 1. The relevant HOMO and LUMO of the ten-membered ring are the anti-
• Part 2. Three Primary Areas of Theoretical Chemistry Chapter 5. An Overview of Theoretical Chemistry
• Chapter 6. Electronic Structures Electrons are the "glue" that holds the nuclei together in the chemical bonds of
• The following are some problems that will help you refresh your memory about material you should have learned in undergraduate
• a. First determine the eigenvalues: (-1 -)(2 -) -22 = 0
• Words to the reader about how to use this textbook I. What This Book Does and Does Not Contain
• QMIC program descriptions Appendix H. QMIC Programs
• The Hydrogen Atom Orbitals B In Chapter 1 and Appendix A, the angular and radial parts of the Schrdinger
• Quantum Mechanical Operators and Commutation C I. Bra-Ket Notation
• The Application of the Schrdinger Equation to the Motions of Electrons and Nuclei in a Molecule Lead to the Chemists' Picture of Electronic Energy Surfaces on Which Vibration
• Point Group Symmetry E It is assumed that the reader has previously learned, in undergraduate inorganic or
• Along "Reaction Paths", Orbitals Can be Connected One-to-One According to Their Symmetries and Energies. This is the Origin of the Woodward-Hoffmann Rules
• Section 3 Electronic Configurations, Term Symbols, and Introductory Remarks-The Orbital, Configuration, and State Pictures of Electronic
• One Must be Able to Evaluate the Matrix Elements Among Properly Symmetry Adapted N-Electron Configuration Functions for Any Operator, the Electronic Hamiltonian in
• Section 3 Exercises, Problems, and Solutions Review Exercises
• Section 4 Molecular Rotation and Vibration Treating the full internal nuclear-motion dynamics of a polyatomic molecule is complicated.
• Section 4 Exercises, Problems, and Solutions 1. Consider the molecules CCl4, CHCl3, and CH2Cl2.
• Section 5 Exercises, Problems, and Solutions 1. Time dependent perturbation theory provides an expression for the radiative lifetime of
• Section 6 More Quantitative Aspects of Electronic Structure Calculations.
• Corrections to the mean-field model are needed to describe the instantaneous Coulombic interactions among the electrons. This is achieved by including more than one Slater
• Section 6 Exercises, Problems, and Solutions Review Exercises
• Graduate Studies in Chemistry University of Utah
• Pharmaceutics Graduate Student Handbook v11.0 2011 THE GRADUATE PROGRAM IN PHARMACEUTICS & PHARMACEUTICAL CHEMISTRY
• A Joint Conference of the Canadian Society for Pharmaceutical Sciences, Canadian Society of Pharmacology & Therapeutics, Controlled Release Society Canadian Chapter,
• Calculation of Transport Coefficients from MD Simulations in Grant Smith's group.
• Controlled surface functionalization via self-selective metal adsorption and pattern transformation on the vicinal Si(111) surface
• Effect of surface bonding on semiconductor nanoribbon wiggling structure Minrui Yu,2
• Enhanced cation-substituted p-type doping in GaP from dual surfactant effects
• Nanopumping Molecules via a Carbon Nanotube Min Chen1,2,3
• Highly Ordered, Millimeter-Scale, Continuous, Single-Crystalline Graphene Monolayer Formed on
• The role of vacancy on trapping interstitial O in heavily As-doped Si Guang-Hong Lu,1,2
• Kinetics of mesa overlayer growth: Climbing of adatoms onto the mesa top and Feng Liub
• Quantum modulation of island nucleation on top of a metal nanomesa Y. Han a,*, M. Hupalo b
• Theory of bending of Si nanocantilevers induced by molecular adsorption: a modified Stoney formula for the calibration of nanomechanochemical sensors
• Confining P diffusion in Si by an As-doped barrier layer Lugang Bai, Decai Yu, Guang-Hong Lu, and Feng Liua
• Impurity mediated absorption continuum in single-walled carbon School of Engineering Physics, University of Wollongong, New South Wales 2522, Australia
• Nucleation-Mediated Lateral Growth on Foreign Substrate Da-Jun Shu,, Mu Wang,*,, Feng Liu,, Zhenyu Zhang,,| Ru-Wen Peng, Rong Zhang, and
• Determination of the Ehrlich-Schwoebel barrier in epitaxial growth of thin films Shao-Chun Li
• Influence of quantum size effects on Pb island growth and diffusion barrier oscillations Shao-Chun Li,1,2 Xucun Ma,1 Jin-Feng Jia,1,
• Pressure-Induced Transition in Magnetoresistance of Single-Walled Carbon Nanotubes J. Z. Cai,1
• Origin of intergranular embrittlement of Al alloys induced by Na and Ca segregation: Grain boundary weakening
• Bending of nanoscale ultrathin substrates by growth of strained thin films and islands Minghuang Huang,1 P. Rugheimer,2 M. G. Lagally,2 and Feng Liu1,
• Mechanical stability of ultrathin Ge/Si film on SiO2: The effect of Si/SiO2 interface
• Relative stability of Si surfaces: A first-principles study Guang-Hong Lu a,b,*, Minghuang Huang b
• Theory of equilibrium shape of an anisotropically strained island: Thermodynamic limits for growth of nanowires
• A novel analytical scheme to compute the n-fold convolution of exponential-sum
• Determining the adsorptive and catalytic properties of strained metal surfaces using adsorption-induced stress
• Metal-to-Semiconductor Transition in Squashed Armchair Carbon Nanotubes Jun-Qiang Lu,1,2
• Self-Assembly of Three-Dimensional Metal Islands: Nonstrained versus Strained Islands University of Utah, Salt Lake City, Utah 84112
• Nanostressors and the Nanomechanical Response of a Thin Silicon Film on an Insulator Minghuang Huang,1
• Galway, Ireland e-mail: colin.odowd@cmas.demon.co.uk
• VOLUME 87, NUMBER 12 P H Y S I C A L R E V I E W L E T T E R S 17 SEPTEMBER 2001 Self-Assembly of Two-Dimensional Islands via Strain-Mediated Coarsening
• VOLUME 85, NUMBER 25 P H Y S I C A L R E V I E W L E T T E R S 18 DECEMBER 2000 Creation of "Quantum Platelets" via Strain-Controlled Self-Organization at Steps
• Magnetization on rough ferromagnetic surfaces D. Zhao, Feng Liu, D. L. Huber, and M. G. Lagally
• VOLUME 85, NUMBER 10 P H Y S I C A L R E V I E W L E T T E R S 4 SEPTEMBER 2000 Thermal Roughening of a Thin Film: A New Type of Roughening Transition
• VOLUME 82, NUMBER 12 P H Y S I C A L R E V I E W L E T T E R S 22 MARCH 1999 Self-Organized Replication of 3D Coherent Island Size and Shape
• 1999 Macmillan Magazines Ltd letters to nature
• VOLUME 80, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 9 FEBRUARY 1998 Self-Organization of Steps in Growth of Strained Films on Vicinal Substrates
• Geometric Constant Defining Shape Transitions of Carbon Nanotubes under Pressure Andrejs Treibergs,2
• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY" VOL. XXII, 275-288 (1982) Coordinate Rotated TDHFExcitation EnergiesLi-1S ~ 1p
• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. VOL. XII, 227-229 (1977) A Note on Differences Between Operator-Level
• Equations of motion methods for computing electron affinities and
• Chem. Rev. 1987,87, 535-555 535 Ab Initio Electronic Structure of Anions
• Effects of Base -Stacking on Damage to DNA by Low-Energy Electrons Iwona Anusiewicz,,, Joanna Berdys,, Monika Sobczyk,, Piotr Skurski,, and
• Bi-dipole-bound anions Maciej Gutowskia
• Carbenes:.ASlody in Quantitative and Qualitative Theory
• Qualitative Orbital Picture and Semi-Empirical Methods F Some of the material contained in the early parts of this Appendix appears, in
• Simulating Electron Transfer Attachment to a Positively Charged Model Peptide Iwona Anusiewicz, Joanna Berdys-Kochanska, Piotr Skurski,, and Jack Simons*,
• Very Large Scale Computations of the Free Energies of Eight Low-Lying Structures of Arginine in the Gas Phase
• SECOND QUANTIZATION-BASED METIJODS IN
• Electron detachment energies in high-symmetry alkali halide solvated-electron anions
• J. Phys. Chem. 1981, 85, 659-661 659 Low-Lying Electronic States of HCF-and HCF
• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. VOL. XIII. 5,53-562 (1978) Dynamics ol Molecules in Contact wi~h,an'
• Volume 22, number 3 CHEMICAL PHYSICS LETTERS IS October 1913 EQUILIBRIUM CONCENTRATION FLUCTUATIONS IN OPEN REACTIVE SYSTEMS
• FRONTIERS ARTICLE Mechanisms for SS and NCa bond cleavage in peptide ECD and ETD
• Physical Origin of Hydrogen-Adsorption-Induced Metallization of the SiC Surface: n-Type Doping via Formation of Hydrogen Bridge Bond
• Coulomb Sink: A Novel Coulomb Effect on Coarsening of Metal Nanoclusters on Semiconductor Surfaces
• Volume 25, num ber 1 CHEMICAl PHYSICS lETIERS 1 March 1974 THE SEtF-CONSISTENT DETERMINATION
• Semiquantum Expressions for Electronically Nonadiabatic Electron Ejection Rates Jack Simons
• Quantum Manifestations of Graphene Edge Stress and Edge Instability: A First-Principles Study Bing Huang,1
• Ab inifio study of geometrically metastable multiprotonated species: lUlHi+ Alexander I. Boldyrev and Jack Simons
• COMMUNICATIONS IN COMPUTATIONAL PHYSICS Vol. 2, No. 3, pp. 451-465
• Adiabatic electron affinities of small superhalogens: LiF2, LiCl2, NaF2, Gennady L. Gutseva)
• Part1 UnderlyingPhysicalPrinciples 1 Chapter l PotentialEnergy$urfaces 3
• Semi-Classical Pictures of Non-Adiabatic Induced Electron Ejection in Molecular Anions
• Theoretical Study of Negative Molecular Ions
• Small Multiply Charged Anions as Building Blocks in ALEXANDER I. BOLDYREV, MACIEJ GUTOWSKI,, AND JACK SIMONS*,
• Downloaded 23 May 2003 to 155.101.19.15. Redistribution subject to AIP license or copyright, see http://ojps.aip.org/jcpo/jcpcr.jsp Downloaded 23 May 2003 to 155.101.19.15. Redistribution subject to AIP license or copyright, see http://ojps.aip.org/jcpo/j
• Theoretical study of the dipole-bound anion ,,HPPH3... Piotr Skurski
• ELSEVIER SurfaceScience370(1997)L213-L218 i iiiilu ir i iii u
• Part 1. Background Material In this portion of the text, most of the topics that are appropriate to an
• Intrinsic current-voltage properties of nanowires with four-probe scanning tunneling microscopy: A conductance transition of ZnO nanowire
• The Most Elementary Molecular Orbital Models Contain Symmetry, Nodal Pattern, and Approximate Energy Information
• Self-Organized Quantum-Wire Lattice via Step Flow Growth of a Short-Period Superlattice Lugang Bai,1
• IntramolecularEnergyTransferand Predissociation in C-Stale HCN
• 626 J. Phys. Chem. 1989, 93, 626-627 Size Extensivity Correctlon for Complete Active Space Multiconflguration
• Analytical Model for Rates of Electron Attachment and Intramolecular Electron Transfer in Electron Transfer
• Step-induced magnetic-hysteresis anisotropy in ferromagnetic thin films D. Zhao, Feng Liu,a)
• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. 48, 309-317 (1993) Second-Order Jahn-Teller Instability
• 8840 J. Phys. Chem. 1992, 96, 8840-8843 Rydberg Bondlng in (NH4)*
• Time-Domain and Tunneling Pictures of Nonadiabatic Induced Electron Ejection in Molecular Anions
• Vacancy trapping mechanism for hydrogen bubble formation in metal Yue-Lin Liu, Ying Zhang, Hong-Bo Zhou, and Guang-Hong Lu*
• Vertical and adiabatical ionization potentials of MHk+, anions. Ab inifio study of the structure and stability of hypervalent MHk+, molecules
• Dipole-Bound Anions Supported by ChargeTransfer Interaction: Anionic
• An excess electron bound to urea. I. Canonical and zwitterionic tautomers Piotr Skurski
• Is TeFg-the MXi-dianion with the largest electron detachment energy (5 eV)
• Chapter 3. Characteristics of Energy Surfaces Born-Oppenheimer energy surfaces (or the empirical functions often used to
• Chemical Physics 81 (1983) 297-302 North-Holland Publishing Company
• Internal Conversion and Intersystem Crossing
• Subscriber access provided by UNIV OF UTAH The Journal of Physical Chemistry B is published by the American Chemical
• An Unstable Anion Stabilized in a Molecular Trap Piotr Skurski
• Interactions of the B, cluster with H atoms and H, molecules Ramon Hernandez and Jack Simons
• International Journal of Mass Spectrometry 277 (2008) 166174 Contents lists available at ScienceDirect
• J. Phys. Chem. 1983, 87, 2745-2753 2745 Walking on Potential Energy Surfaces
• 684 J. Phys. Chem. 1985,89, 684-688 numerical values of measured reactant and product concentrations
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• > >q"v'>"""C'."f'"~"'"">"""">"'>'",>",>,,~,,,:"" The occupationmimbersand natural orbitalsof ~er~ m~del~~i;i~~tr~~:h;'l~c~le;are pr~
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• J. Am. Chem. SOC.1992, 114, 8627-8633 8627 dinate for substitution at phosphorus. The substitution reaction
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• Peculiar Structures of Small Magnesium Carbide Clusters: MgC2, (MgC2)2, and (MgC2)4 Alexander I. Boldyrev and Jack Simons*
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