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A Shock-Tube Study of the Rate Constant of PH3 + M ⇄ PH2 + H + M (M = Ar) Using PH3 Laser Absorption. 124:7380-7387. 2020
Anomeric Effect in Five-Membered Ring Molecules: Comparison of Theoretical Computations and Experimental Spectroscopic Results. 125:327-337. 2020
Confronting Racism in Chemistry Journals.. 124:5271-5273. 2020
Spectroscopic and Theoretical Study of the Intramolecular π‑Type Hydrogen Bonding and Conformations of 3‑Cyclopentene-1-amine. 124:5907-5916. 2020
Theoretical Calculations, Microwave Spectroscopy, and Ring-Puckering Vibrations of 1,1-Dihalosilacyclopent-2-enes. 124:8254-8262. 2020
Update to Our Reader, Reviewer, and Author Communities-April 2020.. 124:3501-3502. 2020
Anomalous Intensities in the 2+1 REMPI Spectrum of the E 1Π–X 1Σ+ Transition of CO. 123:2780-2788. 2019
Canonical Approach To Generate Multidimensional Potential Energy Surfaces. 123:537-543. 2019
Guest Molecules in a Layered Microporous Tin(IV) Phosphonate–Phosphate Material: Solid State NMR Studies. 122:9901-9909. 2018
The Connection between Resonances and Bound States in the Presence of a Coulomb Potential. 123:82-95. 2018
Theoretical Study of Structures and Ring-Puckering Potential Energy Functions of Bicylo[3.1.0]hexane and Related Molecules. 122:5970-5977. 2018
Luminescence of Molecular Nitrogen Nanoclusters Containing Stabilized Atoms.. 121:9045-9057. 2017
Ring-Puckering Potential Energy Functions for Trimethylene Sulfide and Its Monovalent Cation.. 121:2798-2803. 2017
Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates. 121:1310-1318. 2017
Role of Organic Hydrocarbons in Atmospheric Ice Formation via Contact Freezing. 120:10169-10180. 2016
Canonical Force Distributions in Pairwise Interatomic Interactions from the Perspective of the Hellmann-Feynman Theorem.. 120:3718-3725. 2016
Canonical Approaches to Applications of the Virial Theorem. 120:817-823. 2016
Internal Rotation of Methylcyclopropane and Related Molecules: Comparison of Experiment and Theory. 120:7269-7278. 2016
Mechanism of Ethylene Addition to Nickel Bis(oxothiolene) and Nickel Bis(dioxolene) Complexes. 120:7561-7568. 2016
Microwave Spectra, Structure, and Ring-Puckering Vibration of Octafluorocyclopentene. 120:8686-8690. 2016
Morse, Lennard-Jones, and Kratzer Potentials: A Canonical Perspective with Applications. 120:8347-8359. 2016
Vapor-Phase Raman Spectra and the Barrier to Planarity of Cyclohexane. 120:7677-7680. 2016
Heterogeneous Chemistry of Glyoxal on Acidic Solutions. An Oligomerization Pathway for Secondary Organic Aerosol Formation. 119:4457-4463. 2015
Volatility of Atmospherically Relevant Alkylaminium Carboxylate Salts. 119:4336-4346. 2015
Experimental and Chemical Kinetics Study of the Effects of Halon 1211 (CF2BrCl) on the Laminar Flame Speed and Ignition of Light Hydrocarbons. 119:7611-7626. 2015
Experimental and Kinetic Modeling Study of 2‑Methyl-2-Butene: Allylic Hydrocarbon Kinetics. 119:7462-7480. 2015
Anharmonic Vibrational Analysis of the Infrared and Raman Gas-Phase Spectra of s‑trans- and s‑gauche-1,3-Butadiene. 119:10706-10723. 2015
Canonical Potentials and Spectra within the Born–Oppenheimer Approximation. 119:6753-6758. 2015
Local Mode Approach to OH Stretch Spectra of Benzene–(H2O) n Clusters, n = 2–7. 119:9917-9930. 2015
Modeling the CH Stretch Vibrational Spectroscopy of M+[Cyclohexane] (M = Li, Na, and K) Ions. 119:10293-10299. 2015
Solvation of Actinide Salts in Water Using a Polarizable Continuum Model. 119:689-703. 2015
Spectroscopic and Theoretical Study of the Intramolecular π‑Type Hydrogen Bonding and Conformations of 2‑Cyclohexen-1-ol. 120:74-80. 2015
Optical and Electron Spin Resonance Studies of Xenon–Nitrogen–Helium Condensates Containing Nitrogen and Oxygen Atoms. 119:2438-2448. 2014
Photophysics of Platinum Tetrayne Oligomers: Delocalization of Triplet Exciton. 118:10333-10339. 2014
Effects of Chemical Aging on the Ice Nucleation Activity of Soot and Polycyclic Aromatic Hydrocarbon Aerosols. 118:10036-10047. 2014
A Unified Perspective on the Nature of Bonding in Pairwise Interatomic Interactions. 118:6287-6298. 2014
Fermi Resonance Effects in the Vibrational Spectroscopy of Methyl and Methoxy Groups. 118:11272-11281. 2014
Infrared and Raman Spectra, Theoretical Calculations, Conformations, and Two-Dimensional Potential Energy Surface of 2‑Cyclopenten-1-one Ethylene Ketal. 119:1478-1485. 2014
The (E + A) × (e + a) Jahn–Teller and Pseudo-Jahn–Teller Hamiltonian Including Spin–Orbit Coupling for Trigonal Systems. 118:11962-11970. 2014
Theoretical and Spectroscopic Analysis of N,N′‑Diphenylurea and N,N′‑Dimethyl‑N,N′‑diphenylurea Conformations. 118:5304-5315. 2014
Vapor-Phase Raman Spectra, Theoretical Calculations, and the Vibrational and Structural Properties of cis- and trans-Stilbene. 118:1103-1112. 2014
Vibrational Spectra, Theoretical Calculations, and Two-Dimensional Potential Energy Surface for the Ring-Puckering Vibrations of 2,4,7-Trioxa[3.3.0]octane. 119:410-417. 2014
Cryogenic Ion Mobility-Mass Spectrometry Captures Hydrated Ions Produced During Electrospray Ionization. 117:953-961. 2013
Infrared, Raman, and Ultraviolet Absorption Spectra and Theoretical Calculations and Structure of 2,6-Difluoropyridine in Its Ground and Excited Electronic States. 117:13596-13604. 2013
Heterogeneous Reactions of Epoxides in Acidic Media. 116:6078-6090. 2012
Theoretical Investigation of Interaction of Dicarboxylic Acids with Common Aerosol Nucleation Precursors. 116:4539-4550. 2012
Ethanol Reforming on Co(0001) Surfaces: A Density Functional Theory Study. 116:1409-1416. 2012
Ab Initio Study of the Lowest-Lying Electronic States of LuCl Molecules. 116:12123-12128. 2012
Bis-trifluoromethyl Effect: Doubled Transitions in the Rotational Spectra of Hexafluoroisobutene, (CF3)2CCH2. 116:8169-8175. 2012
Computational studies on ethylene addition to nickel bis(dithiolene).. 116:476-482. 2012
High-Accuracy Extrapolated Ab Initio Thermochemistry of the Vinyl, Allyl, and Vinoxy Radicals. 116:7668-7676. 2012
How Alkali Metal Ion Binding Alters the Conformation Preferences of Gramicidin A: A Molecular Dynamics and Ion Mobility Study. 116:689-696. 2011
Laboratory Investigation on the Role of Organics in Atmospheric Nanoparticle Growth. 115:8940-8947. 2011
Molecular Dynamics and Ion Mobility Spectrometry Study of Model β-Hairpin Peptide, Trpzip1. 115:4427-4435. 2011
Effect of pH on Methylene Blue Transient States and Kinetics and Bacteria Photoinactivation. 115:2702-2707. 2011
Gas-Phase Raman Spectra and the Potential Energy Function for the Internal Rotation of 1,3-Butadiene and Its Isotopologues. 115:8920-8927. 2011
Gas-Phase Raman Spectra of s-trans- and s-gauche-1,3-Butadiene and Their Deuterated Isotopologues. 116:271-281. 2011
Ion Imaging Study of NO3 Radical Photodissociation Dynamics: Characterization of Multiple Reaction Pathways. 115:3218-3226. 2011
Vibrational Spectra and Structure of Cyclopentane and its Isotopomers. 115:6531-6542. 2011
Heterogeneous Reaction of NO2 on Fresh and Coated Soot Surfaces. 114:7516-7524. 2010
Theoretical Infrared and Terahertz Spectra of an RDX/Aluminum Complex. 114:7815-7815. 2010
Nanoparticle Shape Evolution Identified through Multivariate Statistics. 114:5596-5600. 2010
Theoretical Infrared and Terahertz Spectra of an RDX/Aluminum Complex. 114:2284-2292. 2010
Bond Evolution in Electron Transfer: A Time-Resolved EXAFS Study. 114:2751-2756. 2010
Comparative Studies of the trans−cis Photoisomerizations of Azobenzene and a Bridged Azobenzene. 115:244-249. 2010
Correction to Ion Pair Formation in Multiphoton Excitation of NO2 Using Linearly and Circularly Polarized Femtosecond Light Pulses: Kinetic Energy Distribution and Fragment Recoil Anisotropy. 114:13288-13288. 2010
Intramolecular π-Type Hydrogen Bonding and Conformations of 3-Cyclopenten-1-ol. 1. Theoretical Calculations. 114:7453-7456. 2010
Intramolecular π-Type Hydrogen Bonding and Conformations of 3-Cyclopenten-1-ol. 2. Infrared and Raman Spectral Studies at High Temperatures. 114:7457-7461. 2010
Investigation of the Atmospheric Oxidation Pathways of Bromoform and Dibromomethane: Initiation via UV Photolysis and Hydrogen Abstraction. 108:7247-7252. 2010
Ion Pair Formation in Multiphoton Excitation of NO2 Using Linearly and Circularly Polarized Femtosecond Light Pulses: Kinetic Energy Distribution and Fragment Recoil Anisotropy. 114:9902-9918. 2010
Isomer-Selective Study of the OH-Initiated Oxidation of Isoprene in the Presence of O2 and NO: 2. The Major OH Addition Channel. 114:2553-2560. 2010
OH Radical Initiated Oxidation of 1,3-Butadiene: Isomeric Selective Study of the Dominant Addition Channel. 114:5299-5305. 2010
Thermal decomposition pathways of hydroxylamine: theoretical investigation on the initial steps.. 114:9262-9269. 2010
On the Structure Elucidation Using Ion Mobility Spectrometry and Molecular Dynamics. 113:8221-8234. 2009
Highly Anisotropic Exchange Interactions in a Trigonal Bipyramidal Cyanide-Bridged NiII 3OsIII 2 Cluster. 113:6886-6890. 2009
Enhanced Light Absorption and Scattering by Carbon Soot Aerosol Internally Mixed with Sulfuric Acid. 113:1066-1074. 2009
A Self-Starting Method for Obtaining Analytic Potential-Energy Surfaces from ab Initio Electronic Structure Calculations. 113:869-877. 2009
Comment on “New Insight into Photochemistry of Ferrioxalate”. 113:8818-8819. 2009
Density functional theory study of the reaction mechanism for competitive carbon-hydrogen and carbon-halogen bond activations catalyzed by transition metal complexes.. 113:2152-2157. 2009
Isomer-Selective Study of the OH Initiated Oxidation of Isoprene in the Presence of O2 and NO. I. The Minor Inner OH-Addition Channel. 114:904-912. 2009
Kinetic C-H oxidative addition vs thermodynamic C-X oxidative addition of chlorobenzene by a neutral Rh(I) system. A density functional theory study.. 113:11706-11712. 2009
Light-Activated Molecular Conductivity in the Photoreactions of Vitamin D3. 113:6740-6744. 2009
Reduction of oxyiron(V) by sulfite and thiosulfate in aqueous solution.. 113:8901-8906. 2009
Spectroscopic Investigation of the Molecular Vibrations of 1,4-Dihydronaphthalene in Its Ground and Excited Electronic States. 113:7753-7759. 2009
Two-Photon Three-Dimensional Optical Storage Memory. 113:13633-13644. 2009
Hydrogen-Bonding Interaction in Molecular Complexes and Clusters of Aerosol Nucleation Precursors. 113:680-689. 2009
Experimental and Theoretical Studies of (CsI) n Cs+ Cluster Ions Produced by 355 nm Laser Desorption Ionization. 112:11061-11066. 2008
Unimolecular Dissociation Reactions of Methyl Benzoate Radical Cation. 112:11590-11597. 2008
Vibrational Spectra of Anhydrous and Monohydrated Caffeine and Theophylline Molecules and Crystals. 112:10210-10219. 2008
Addition Reactions of Alkyl and Carboxyl Radicals to Vinylidene Fluoride. 112:4483-4489. 2008
Density Functional Theory Study on OH-Initiated Atmospheric Oxidation of m-Xylene. 112:4314-4323. 2008
Synthesis and Characterization of Protonated Zirconium Trisilicate and Its Exchange Phases with Strontium. 112:2589-2597. 2008
Enhanced Enthalpies of Formation from Density Functional Theory through Molecular Reference States. 112:13706-13711. 2008
Graphene Terahertz Generators for Molecular Circuits and Sensors. 112:13699-13705. 2008
Influence of Laser Pulse Parameters on Dynamical Processes during Azobenzene Photoisomerization. 112:11142-11152. 2008
Photoelectron detachment and solvated electron dynamics of the Cobalt(III) and Iron(III) oxalato complexes. 111:11584-11588. 2007
Simple energy corrections for precise atomization energies of CHON molecules. 111:11160-11165. 2007
Effects of Confinement on Small Water Clusters Structure and Proton Transport. 111:10722-10731. 2007
Heterogeneous Chemistry of Organic Acids on Soot Surfaces. 111:4804-4814. 2007
Dendrimer-Tetrachloroplatinate Precursor Interactions. 2. Noncovalent Binding in PAMAM Outer Pockets. 111:945-953. 2007
Dendrimer−Tetrachloroplatinate Precursor Interactions. 1. Hydration of Pt(II) Species and PAMAM Outer Pockets. 111:932-944. 2007
A Two Transition State Model for Radical−Molecule Reactions: Applications to Isomeric Branching in the OH−Isoprene Reaction. 111:5582-5592. 2007
Detailed Dynamics of the Photodissociation of Cyclobutane. 111:1133-1137. 2007
Fluorescence and Ultraviolet Absorption Spectra, and the Structure and Vibrations of 1,2,3,4-Tetrahydronaphthalene in Its S1(π,π*) State. 111:8429-8438. 2007
Microwave-Based Structure and Four-Dimensional Morphed Intermolecular Potential for HI−CO2. 111:11976-11985. 2007
Simple Energy Corrections for Precise Atomization Energies of CHON Molecules. 111:11160-11165. 2007
Transient Structures and Kinetics of the Ferrioxalate Redox Reaction Studied by Time-Resolved EXAFS, Optical Spectroscopy, and DFT †. 111:9326-9335. 2007
Ultraviolet Cavity Ringdown Spectra and the S1(n,π*) Ring-Inversion Potential Energy Function for 2-Cyclohexen-1-one-d 0 and Its 2,6,6-d 3 Isotopomer. 112:38-44. 2007
Vibrational Spectra, Ab Initio Calculations, and Ring-Puckering Potential Energy Function for γ-Crotonolactone. 111:3302-3305. 2007
Vibrational Spectra, DFT Calculations, Unusual Structure, Anomalous CH2 Wagging and Twisting Modes, and Phase-Dependent Conformation of 1,3-Disilacyclobutane. 111:825-831. 2007
Heterogeneous Chemistry of Butanol and Decanol with Sulfuric Acid: Implications for Secondary Organic Aerosol Formation. 110:13215-13220. 2006
Origin of the Single Chain Magnet Behavior of the Co(H2L)(H2O) Compound with a 1D Structure. 110:14003-14012. 2006
Platinum Testbeds: Interaction with Oxygen. 110:11968-11974. 2006
Dissolution of Oxygen Reduction Electrocatalysts in an Acidic Environment: Density Functional Theory Study. 110:9783-9787. 2006
Atmospheric Oxidation Mechanism of p-Xylene: A Density Functional Theory Study. 110:7728-7737. 2006
Theoretical Study on the Properties of Linear and Cyclic Amides in Gas Phase and Water Solution. 110:9183-9193. 2006
Perfluorobutane Sulfonic Acid Hydration and Interactions with O2 Adsorbed on Pt3. 110:4574-4581. 2006
Structural and Reactivity Properties of Finite Length Cap-Ended Single-Wall Carbon Nanotubes. 110:2771-2775. 2006
Does the Decomposition of Peroxydicarbonates and Diacyl Peroxides Proceed in a Stepwise or Concerted Pathway?. 110:2448-2454. 2006
Do B3LYP and CCSDT predict different hydrosilylation mechanisms? Influences of theoretical methods and basis sets on relative energies in ruthenium-silylene-catalyzed ethylene hydrosilylation.. 110:1416-1425. 2006
Laser-Induced Fluorescence Spectra, Structure, and the Ring-Twisting and Ring-Bending Vibrations of 1,4-Benzodioxan in Its S0 and S1(π,π*) States. 110:9805-9815. 2006
Molecular Electrostatic Potential Devices on Graphite and Silicon Surfaces. 110:12298-12302. 2006
Performance of Multiplicity-Based Energy Correctors for Molecules Containing Second-Row Elements. 110:4260-4265. 2006
Spectroscopic and Computational Studies of the Intramolecular Hydrogen Bonding of 2-Indanol. 110:12292-12297. 2006
The OH-Initiated Oxidation of 1,3-Butadiene in the Presence of O2 and NO: A Photolytic Route To Study Isomeric Selective Reactivity. 109:7915-7922. 2005
A Two Transition State Model for Radical−Molecule Reactions: A Case Study of the Addition of OH to C2H4. 109:6031-6044. 2005
Correlations of Structure and Rates of Energy Transfer for Through-Bond Energy-Transfer Cassettes. 110:20-27. 2005
Electronic Structure and Electron Transport Characteristics of a Cobalt Complex. 109:6628-6633. 2005
Energy Correctors for Accurate Prediction of Molecular Energies. 110:1060-1064. 2005
Improved Morphed Potentials for Ar−HBr Including Scaling to the Experimentally Determined Dissociation Energy. 109:8168-8179. 2005
Photolysis of CBr4 and Its Transient Solvent Stabilized (CBr3 +//Br-)S olv Ion Pair. 109:5984-5988. 2005
S0 Ring-Puckering Potential Energy Function for Coumaran. 109:8290-8292. 2005
Transmission of Vibronic Signals in Molecular Circuits. 109:9712-9715. 2005
OH/OD Initiated Oxidation of Isoprene in the Presence of O2 and NO. 108:10688-10697. 2004
Adsorption of O, OH, and H2O on Pt-Based Bimetallic Clusters Alloyed with Co, Cr, and Ni. 108:6378-6384. 2004
Molecular Dynamics with Molecular Temperature. 108:6100-6108. 2004
Mechanisms of Nonexponential Relaxation in Supercooled Glucose Solutions: the Role of Water Facilitation. 108:3699-3712. 2004
Nanosecond Dynamics of Single-Molecule Fluorescence Resonance Energy Transfer. 108:2402-2404. 2004
A Kr−BrH Global Minimum Structure Determined on the Basis of Potential Morphing †. 108:2884-2892. 2004
Performance of Density Functionals with Small Split Valence Basis Sets †. 108:2904-2911. 2004
Photodissociation of Bromoform at 248 nm: Single and Multiphoton Processes. 108:1482-1488. 2004
Resonant Capture of Low-Energy Electrons by Gas-Phase Glycine: A Quantum Dynamics Calculation. 108:7056-7062. 2004
Theoretical Interpretation of Intrinsic Line widths Observed in Inelastic Electron Tunneling Scattering Experiments. 108:5142-5144. 2004
A DFT Study of the Interstitial Chemical Shifts in Main Group Element Centered Hexazirconium Halide Clusters. 108:350-357. 2004
Experimental Study of NO Reaction with Isoprene Hydroxyalkyl Peroxy Radicals. 107:11013-11019. 2003
Hydrogen and Oxygen Adsorption on Rh n (n = 1−6) Clusters. 107:10370-10380. 2003
Unusual Magnetic Behavior of Six-Coordinate, Mixed-Ligand Re(II) Complexes: Origin of a Strong Temperature-Independent Paramagnetism †. 107:11102-11111. 2003
Detailed Mechanism for Trans−Cis Photoisomerization of Butadiene Following a Femtosecond-Scale Laser Pulse. 107:8817-8824. 2003
Theoretical Study of the Alkoxy Radicals Derived from Isoprene: Pressure- and Temperature-Dependent Decomposition Rates. 107:6408-6414. 2003
A Two-Dimensional Potential Energy Surface and Associated Quantum States for the Ring-Puckering Vibrations of Two Equivalent Rings: A Study of Bicyclo[3.3.0]oct-1,5-ene. 108:409-416. 2003
Density Functional Calculations, Structure, and Vibrational Frequencies of 2-Cyclopenten-1-one in Its S0, S1(n,π*), T1(n,π*), and T2(π,π*) States †. 107:10655-10659. 2003
Lowest n,π* Triplet State of 2-Cyclopenten-1-one: Cavity Ringdown Absorption Spectrum and Ring-Bending Potential-Energy Function †. 107:10648-10654. 2003
Measurements of High-Temperature Silane Pyrolysis Using SiH4 IR Emission and SiH2 Laser Absorption. 107:10988-10995. 2003
Theoretical Calculation of ClONO2 and BrONO2 Bond Dissociation Energies. 107:888-896. 2003
Theoretical Thermochemistry: Ab Initio Heat of Formation for Hydroxylamine. 107:1077-1081. 2003
Vibrational Spectra, Ab Initio Calculations, and Conformations of Bicyclo[3.3.0]oct-1,5-ene. 108:403-408. 2003
Associations of Lithium Alkyl Dicarbonates through O···Li···O Interactions. 106:9582-9594. 2002
Investigation of the Atmospheric Oxidation Pathways of Bromoform: Initiation via OH/Cl Reactions. 106:6395-6400. 2002
Theoretical Study of Chloroalkenylperoxy Radicals. 106:6415-6420. 2002
Femtosecond Multicolor Pump−Probe Study of Ultrafast Electron Transfer of [(NH3)5RuIIINCRuII(CN)5]- in Aqueous Solution. 106:4591-4597. 2002
Photodissociation of ClONO2 at 235 nm: Final Product Yields and Energy Partitioning. 106:1004-1010. 2002
Solvation Dynamics of the Hydrated Electron Depends on Its Initial Degree of Electron Delocalization †. 106:2374-2378. 2002
Associations of Alkyl Carbonates: Intermolecular C−H···O Interactions. 105:9972-9982. 2001
A Unified Electron Transfer Model for the Different Precursors and Excited States of the Hydrated Electron. 105:8434-8439. 2001
Delocalizing Electrons in Water with Light. 105:8269-8272. 2001
Experimental and Theoretical Studies of Isoprene Reaction with NO3. 105:6471-6478. 2001
Far-Infrared Spectra, ab Initio Calculations, and the Ring-Puckering Potential Energy Function of 2,3-Dihydrofuran. 105:6894-6899. 2001
Properties of Small Bimetallic Ni−Cu Clusters. 105:7917-7925. 2001
Theoretical Study of Hydroxyisoprene Alkoxy Radicals and Their Decomposition Pathways. 105:3808-3815. 2001
Laser-Induced Fluorescence Spectra and Torsional Potential Energy Functions of Jet-Cooled 4,4‘-Dimethyl-trans-Stilbene †. 106:3479-3484. 2001
Spectroscopic Determination of the Ring-Twisting Potential Energy Function of 1,3-Cyclohexadiene and Comparison with Ab Initio Calculations. 105:10230-10236. 2001
Theoretical Study of OH−O2−Isoprene Peroxy Radicals. 105:471-477. 2001
Experimental Determination of Vibrational Potential Energy Surfaces and Molecular Structures in Electronic Excited States. 104:7715-7733. 2000
Experimental and Computational Study of the OH−Isoprene Reaction: Isomeric Branching and Low-Pressure Behavior. 104:6609-6616. 2000
Kinetic Studies of Isoprene Reactions Initiated by Chlorine Atom. 104:6590-6596. 2000
Infrared and ab Initio Study of the Relative Stability and Geometry of the 3-Fluoropropene−Hydrogen Chloride van der Waals Complexes. 104:5222-5229. 2000
Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors. 104:2508-2524. 2000
First Principles Calculation of pK a Values for 5-Substituted Uracils. 105:274-280. 2000
Lowest Electronic Excited States of Poly(p ara-cyclobutadienylenecyclopentadienylcobalt)butadiynylene. 104:5937-5941. 2000
Primary and Secondary Processes in the Photodissociation of CHBr3 †. 104:10085-10091. 2000
Solvent Effects on Vibrational Coherence and Ultrafast Reaction Dynamics in the Multicolor Pump−Probe Spectroscopy of Intervalence Electron Transfer. 104:10637-10644. 2000
Theoretical Analysis of Complementary Molecular Memory Devices. 105:791-795. 2000
Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 16. Oxidative Promotion of the Migratory Insertion of Carbon Monoxide in Cyclopentadienylmethyldicarbonyliron (II). 104:7324-7332. 2000
Theoretical Study of the Thermal Decomposition of N,N‘-Diacyl-N,N‘-Dialkoxyhydrazines: A Comparison of HF, MP2, and DFT. 104:6247-6252. 2000
Far-Infrared and Raman Spectra of the Ring-Puckering Vibration of 2,3-Dihydrothiophene. One- and Two-Dimensional Potential Energy Surfaces and the Barrier to Planarity. 103:8772-8776. 1999
Lowest Energy States of Small Pd Clusters Using Density Functional Theory and Standard ab Initio Methods. A Route to Understanding Metallic Nanoprobes. 103:7692-7700. 1999
Molecular Current−Voltage Characteristics. 103:7883-7887. 1999
Computationally Efficient Methodology to Calculate C−H and C−X (X = F, Cl, and Br) Bond Dissociation Energies in Haloalkanes. 104:436-442. 1999
Far-Infrared and Raman Spectra and Vibrational Potential Energy Surface for the Ring-Puckering and Ring-Flapping of Coumaran. 104:275-279. 1999
Fluorescence Excitation Spectrum of OClO (Ã2A2). 103:2097-2099. 1999
Multidimensional Configuration-Space Models of the Electronic Factor in Electron Transfer by Superexchange: Implications for Models of Biological Electron Transfer. 103:7345-7356. 1999
Far-Infrared Spectra and Two-Dimensional Potential Energy Surfaces Involving the Ring-Puckering Vibration of 2,5-Dihydrothiophene. 103:833-837. 1999
Detailed Investigation of the Femtosecond Pump−Probe Spectroscopy of the Hydrated Electron. 102:6957-6966. 1998
Structure and Stability of Palladium−Carbon Cations. 102:6307-6310. 1998
Far-Infrared, Combination Band, and Raman Spectra of the Ring-Puckering Vibration of 1,4-Disilacyclohexa-2,5-diene. 102:10261-10264. 1998
Prediction of the Reactive Intermediates in Alkane Activation by Tris(pyrazolyl borate)rhodium Carbonyl. 102:1963-1964. 1998
Structure and Stability of Lanthanum−Carbon Cations. 102:641-645. 1998
Vibrational Frequencies and Conformational Stability of 1,4-Cyclohexanedione in the Gas Phase As Studied by Infrared and Raman Spectroscopy and ab Initio Calculations. 101:8783-8787. 1997
Vibrational Analysis of 1,3,3-Trinitroazetidine Using Matrix Isolation Infrared Spectroscopy and Quantum Chemical Calculations. 101:7742-7748. 1997
Generalized Molecular Orbital Theory II. 101:6936-6944. 1997
Ab Initio Calculations of the Geometries and Bonding Energies of Alkane and Fluoroalkane Complexes with Tungsten Pentacarbonyl. 101:4646-4652. 1997
Heterogeneous Chemistry of HO2NO2 in Liquid Sulfuric Acid. 101:3324-3330. 1997
Quantum Control of NaI Photodissociation Reaction Product States by Ultrafast Tailored Light Pulses. 101:3815-3822. 1997
Comparison of Hartree−Fock, Density Functional, Møller−Plesset Perturbation, Coupled Cluster, and Configuration Interaction Methods for the Migratory Insertion of Nitric Oxide into a Cobalt−Carbon Bond. 101:1360-1365. 1997
Binding of Nitric Oxide to First-Transition-Row Metal Cations: An ab Initio Study. 101:8530-8539. 1997
Nonintuitive Asymmetry in the Three-Body Photodissociation of CH3COCN. 101:9224-9232. 1997

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