JOURNAL OF PHYSICAL CHEMISTRY A
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Anomeric Effect in Five-Membered Ring Molecules: Comparison of Theoretical Computations and Experimental Spectroscopic Results.
125:327-337.
2020
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Confronting Racism in Chemistry Journals.
124:5271-5273.
2020
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Spectroscopic and Theoretical Study of the Intramolecular π‑Type Hydrogen Bonding and Conformations of 3‑Cyclopentene-1-amine.
124:5907-5916.
2020
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Theoretical Calculations, Microwave Spectroscopy, and Ring-Puckering Vibrations of 1,1-Dihalosilacyclopent-2-enes.
124:8254-8262.
2020
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Update to Our Reader, Reviewer, and Author CommunitiesApril 2020.
124:3501-3502.
2020
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Anomalous Intensities in the 2+1 REMPI Spectrum of the E 1Π–X 1Σ+ Transition of CO.
123:2780-2788.
2019
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Canonical Approach To Generate Multidimensional Potential Energy Surfaces.
123:537-543.
2019
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Guest Molecules in a Layered Microporous Tin(IV) Phosphonate–Phosphate Material: Solid State NMR Studies.
122:9901-9909.
2018
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The Connection between Resonances and Bound States in the Presence of a Coulomb Potential.
123:82-95.
2018
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Theoretical Study of Structures and Ring-Puckering Potential Energy Functions of Bicylo[3.1.0]hexane and Related Molecules.
122:5970-5977.
2018
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Luminescence of Molecular Nitrogen Nanoclusters Containing Stabilized Atoms..
121:9045-9057.
2017
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Ring-Puckering Potential Energy Functions for Trimethylene Sulfide and Its Monovalent Cation..
121:2798-2803.
2017
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Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates.
121:1310-1318.
2017
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Canonical Force Distributions in Pairwise Interatomic Interactions from the Perspective of the Hellmann-Feynman Theorem..
120:3718-3725.
2016
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Canonical Approaches to Applications of the Virial Theorem.
120:817-823.
2016
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Internal Rotation of Methylcyclopropane and Related Molecules: Comparison of Experiment and Theory.
120:7269-7278.
2016
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Mechanism of Ethylene Addition to Nickel Bis(oxothiolene) and Nickel Bis(dioxolene) Complexes.
120:7561-7568.
2016
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Microwave Spectra, Structure, and Ring-Puckering Vibration of Octafluorocyclopentene.
120:8686-8690.
2016
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Morse, Lennard-Jones, and Kratzer Potentials: A Canonical Perspective with Applications.
120:8347-8359.
2016
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Role of Organic Hydrocarbons in Atmospheric Ice Formation via Contact Freezing.
120:10169-10180.
2016
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Vapor-Phase Raman Spectra and the Barrier to Planarity of Cyclohexane.
120:7677-7680.
2016
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Anharmonic Vibrational Analysis of the Infrared and Raman Gas-Phase Spectra of s‑trans- and s‑gauche-1,3-Butadiene.
119:10706-10723.
2015
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Canonical Potentials and Spectra within the Born–Oppenheimer Approximation.
119:6753-6758.
2015
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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
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Experimental and Kinetic Modeling Study of 2‑Methyl-2-Butene: Allylic Hydrocarbon Kinetics.
119:7462-7480.
2015
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Local Mode Approach to OH Stretch Spectra of Benzene–(H2O) n Clusters, n = 2–7.
119:9917-9930.
2015
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Modeling the CH Stretch Vibrational Spectroscopy of M+[Cyclohexane] (M = Li, Na, and K) Ions.
119:10293-10299.
2015
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Solvation of Actinide Salts in Water Using a Polarizable Continuum Model.
119:689-703.
2015
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Spectroscopic and Theoretical Study of the Intramolecular π‑Type Hydrogen Bonding and Conformations of 2‑Cyclohexen-1-ol.
120:74-80.
2015
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Volatility of Atmospherically Relevant Alkylaminium Carboxylate Salts.
119:4336-4346.
2015
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A Unified Perspective on the Nature of Bonding in Pairwise Interatomic Interactions.
118:6287-6298.
2014
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Effects of Chemical Aging on the Ice Nucleation Activity of Soot and Polycyclic Aromatic Hydrocarbon Aerosols.
118:10036-10047.
2014
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Fermi Resonance Effects in the Vibrational Spectroscopy of Methyl and Methoxy Groups.
118:11272-11281.
2014
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Heterogeneous Chemistry of Glyoxal on Acidic Solutions. An Oligomerization Pathway for Secondary Organic Aerosol Formation.
119:4457-4463.
2014
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Infrared and Raman Spectra, Theoretical Calculations, Conformations, and Two-Dimensional Potential Energy Surface of 2‑Cyclopenten-1-one Ethylene Ketal.
119:1478-1485.
2014
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Optical and Electron Spin Resonance Studies of Xenon–Nitrogen–Helium Condensates Containing Nitrogen and Oxygen Atoms.
119:2438-2448.
2014
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Photophysics of Platinum Tetrayne Oligomers: Delocalization of Triplet Exciton.
118:10333-10339.
2014
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The (E + A) × (e + a) Jahn–Teller and Pseudo-Jahn–Teller Hamiltonian Including Spin–Orbit Coupling for Trigonal Systems.
118:11962-11970.
2014
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Vapor-Phase Raman Spectra, Theoretical Calculations, and the Vibrational and Structural Properties of cis- and trans-Stilbene.
118:1103-1112.
2014
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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
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Cryogenic Ion Mobility-Mass Spectrometry Captures Hydrated Ions Produced During Electrospray Ionization.
117:953-961.
2013
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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
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Ab Initio Study of the Lowest-Lying Electronic States of LuCl Molecules.
116:12123-12128.
2012
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Bis-trifluoromethyl Effect: Doubled Transitions in the Rotational Spectra of Hexafluoroisobutene, (CF3)2CCH2.
116:8169-8175.
2012
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Ethanol Reforming on Co(0001) Surfaces: A Density Functional Theory Study.
116:1409-1416.
2012
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Heterogeneous Reactions of Epoxides in Acidic Media.
116:6078-6090.
2012
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High-Accuracy Extrapolated Ab Initio Thermochemistry of the Vinyl, Allyl, and Vinoxy Radicals.
116:7668-7676.
2012
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Theoretical Investigation of Interaction of Dicarboxylic Acids with Common Aerosol Nucleation Precursors.
116:4539-4550.
2012
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Computational Studies on Ethylene Addition to Nickel Bis(dithiolene).
116:476-482.
2011
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Effect of pH on Methylene Blue Transient States and Kinetics and Bacteria Photoinactivation.
115:2702-2707.
2011
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Gas-Phase Raman Spectra and the Potential Energy Function for the Internal Rotation of 1,3-Butadiene and Its Isotopologues.
115:8920-8927.
2011
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Gas-Phase Raman Spectra of s-trans- and s-gauche-1,3-Butadiene and Their Deuterated Isotopologues.
116:271-281.
2011
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How Alkali Metal Ion Binding Alters the Conformation Preferences of Gramicidin A: A Molecular Dynamics and Ion Mobility Study.
116:689-696.
2011
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Ion Imaging Study of NO3 Radical Photodissociation Dynamics: Characterization of Multiple Reaction Pathways.
115:3218-3226.
2011
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Laboratory Investigation on the Role of Organics in Atmospheric Nanoparticle Growth.
115:8940-8947.
2011
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Molecular Dynamics and Ion Mobility Spectrometry Study of Model β-Hairpin Peptide, Trpzip1.
115:4427-4435.
2011
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Vibrational Spectra and Structure of Cyclopentane and its Isotopomers.
115:6531-6542.
2011
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Bond Evolution in Electron Transfer: A Time-Resolved EXAFS Study.
114:2751-2756.
2010
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Comparative Studies of the trans−cis Photoisomerizations of Azobenzene and a Bridged Azobenzene.
115:244-249.
2010
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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
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Heterogeneous Reaction of NO2 on Fresh and Coated Soot Surfaces.
114:7516-7524.
2010
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Intramolecular π-Type Hydrogen Bonding and Conformations of 3-Cyclopenten-1-ol. 1. Theoretical Calculations.
114:7453-7456.
2010
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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
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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
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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
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Nanoparticle Shape Evolution Identified through Multivariate Statistics.
114:5596-5600.
2010
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OH Radical Initiated Oxidation of 1,3-Butadiene: Isomeric Selective Study of the Dominant Addition Channel.
114:5299-5305.
2010
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Theoretical Infrared and Terahertz Spectra of an RDX/Aluminum Complex.
114:2284-2292.
2010
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Theoretical Infrared and Terahertz Spectra of an RDX/Aluminum Complex.
114:7815-7815.
2010
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Thermal Decomposition Pathways of Hydroxylamine: Theoretical Investigation on the Initial Steps.
114:9262-9269.
2010
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A Self-Starting Method for Obtaining Analytic Potential-Energy Surfaces from ab Initio Electronic Structure Calculations.
113:869-877.
2009
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Comment on “New Insight into Photochemistry of Ferrioxalate”.
113:8818-8819.
2009
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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
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Enhanced Light Absorption and Scattering by Carbon Soot Aerosol Internally Mixed with Sulfuric Acid.
113:1066-1074.
2009
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Highly Anisotropic Exchange Interactions in a Trigonal Bipyramidal Cyanide-Bridged NiII 3OsIII 2 Cluster.
113:6886-6890.
2009
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Hydrogen-Bonding Interaction in Molecular Complexes and Clusters of Aerosol Nucleation Precursors.
113:680-689.
2009
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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
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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
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Light-Activated Molecular Conductivity in the Photoreactions of Vitamin D3.
113:6740-6744.
2009
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On the Structure Elucidation Using Ion Mobility Spectrometry and Molecular Dynamics.
113:8221-8234.
2009
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Reduction of Oxyiron(V) by Sulfite and Thiosulfate in Aqueous Solution.
113:8901-8906.
2009
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Spectroscopic Investigation of the Molecular Vibrations of 1,4-Dihydronaphthalene in Its Ground and Excited Electronic States.
113:7753-7759.
2009
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Two-Photon Three-Dimensional Optical Storage Memory.
113:13633-13644.
2009
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Addition Reactions of Alkyl and Carboxyl Radicals to Vinylidene Fluoride.
112:4483-4489.
2008
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Density Functional Theory Study on OH-Initiated Atmospheric Oxidation of m-Xylene.
112:4314-4323.
2008
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Enhanced Enthalpies of Formation from Density Functional Theory through Molecular Reference States.
112:13706-13711.
2008
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Experimental and Theoretical Studies of (CsI) n Cs+ Cluster Ions Produced by 355 nm Laser Desorption Ionization.
112:11061-11066.
2008
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Graphene Terahertz Generators for Molecular Circuits and Sensors.
112:13699-13705.
2008
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Influence of Laser Pulse Parameters on Dynamical Processes during Azobenzene Photoisomerization.
112:11142-11152.
2008
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Synthesis and Characterization of Protonated Zirconium Trisilicate and Its Exchange Phases with Strontium.
112:2589-2597.
2008
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Unimolecular Dissociation Reactions of Methyl Benzoate Radical Cation.
112:11590-11597.
2008
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Vibrational Spectra of Anhydrous and Monohydrated Caffeine and Theophylline Molecules and Crystals.
112:10210-10219.
2008
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Photoelectron detachment and solvated electron dynamics of the Cobalt(III) and Iron(III) oxalato complexes.
111:11584-11588.
2007
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Simple energy corrections for precise atomization energies of CHON molecules.
111:11160-11165.
2007
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A Two Transition State Model for Radical−Molecule Reactions: Applications to Isomeric Branching in the OH−Isoprene Reaction.
111:5582-5592.
2007
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Dendrimer-Tetrachloroplatinate Precursor Interactions. 2. Noncovalent Binding in PAMAM Outer Pockets.
111:945-953.
2007
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Dendrimer−Tetrachloroplatinate Precursor Interactions. 1. Hydration of Pt(II) Species and PAMAM Outer Pockets.
111:932-944.
2007
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Detailed Dynamics of the Photodissociation of Cyclobutane.
111:1133-1137.
2007
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Effects of Confinement on Small Water Clusters Structure and Proton Transport.
111:10722-10731.
2007
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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
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Heterogeneous Chemistry of Organic Acids on Soot Surfaces.
111:4804-4814.
2007
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Microwave-Based Structure and Four-Dimensional Morphed Intermolecular Potential for HI−CO2.
111:11976-11985.
2007
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Simple Energy Corrections for Precise Atomization Energies of CHON Molecules.
111:11160-11165.
2007
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Ternary Phase Diagram for the Belousov−Zhabotinsky Reaction-Induced Mechanical Oscillation of Intelligent PNIPAM Colloids.
111:12081-12085.
2007
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Transient Structures and Kinetics of the Ferrioxalate Redox Reaction Studied by Time-Resolved EXAFS, Optical Spectroscopy, and DFT †.
111:9326-9335.
2007
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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
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Vibrational Spectra, Ab Initio Calculations, and Ring-Puckering Potential Energy Function for γ-Crotonolactone.
111:3302-3305.
2007
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Vibrational Spectra, DFT Calculations, Unusual Structure, Anomalous CH2 Wagging and Twisting Modes, and Phase-Dependent Conformation of 1,3-Disilacyclobutane.
111:825-831.
2007
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Atmospheric Oxidation Mechanism of p-Xylene: A Density Functional Theory Study.
110:7728-7737.
2006
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Dissolution of Oxygen Reduction Electrocatalysts in an Acidic Environment: Density Functional Theory Study.
110:9783-9787.
2006
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Does the Decomposition of Peroxydicarbonates and Diacyl Peroxides Proceed in a Stepwise or Concerted Pathway?.
110:2448-2454.
2006
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Heterogeneous Chemistry of Butanol and Decanol with Sulfuric Acid: Implications for Secondary Organic Aerosol Formation.
110:13215-13220.
2006
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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
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Molecular Electrostatic Potential Devices on Graphite and Silicon Surfaces.
110:12298-12302.
2006
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Origin of the Single Chain Magnet Behavior of the Co(H2L)(H2O) Compound with a 1D Structure.
110:14003-14012.
2006
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Perfluorobutane Sulfonic Acid Hydration and Interactions with O2 Adsorbed on Pt3.
110:4574-4581.
2006
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Performance of Multiplicity-Based Energy Correctors for Molecules Containing Second-Row Elements.
110:4260-4265.
2006
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Platinum Testbeds: Interaction with Oxygen.
110:11968-11974.
2006
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Spectroscopic and Computational Studies of the Intramolecular Hydrogen Bonding of 2-Indanol.
110:12292-12297.
2006
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Structural and Reactivity Properties of Finite Length Cap-Ended Single-Wall Carbon Nanotubes.
110:2771-2775.
2006
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Theoretical Study on the Properties of Linear and Cyclic Amides in Gas Phase and Water Solution.
110:9183-9193.
2006
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A Two Transition State Model for Radical−Molecule Reactions: A Case Study of the Addition of OH to C2H4.
109:6031-6044.
2005
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Correlations of Structure and Rates of Energy Transfer for Through-Bond Energy-Transfer Cassettes.
110:20-27.
2005
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Do B3LYP and CCSD(T) Predict Different Hydrosilylation Mechanisms? Influences of Theoretical Methods and Basis Sets on Relative Energies in Ruthenium−Silylene-Catalyzed Ethylene Hydrosilylation.
110:1416-1425.
2005
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Electronic Structure and Electron Transport Characteristics of a Cobalt Complex.
109:6628-6633.
2005
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Energy Correctors for Accurate Prediction of Molecular Energies.
110:1060-1064.
2005
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Improved Morphed Potentials for Ar−HBr Including Scaling to the Experimentally Determined Dissociation Energy.
109:8168-8179.
2005
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Photolysis of CBr4 and Its Transient Solvent Stabilized (CBr3 +//Br-)S olv Ion Pair.
109:5984-5988.
2005
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S0 Ring-Puckering Potential Energy Function for Coumaran.
109:8290-8292.
2005
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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
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Transmission of Vibronic Signals in Molecular Circuits.
109:9712-9715.
2005
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Mechanisms of Nonexponential Relaxation in Supercooled Glucose Solutions: the Role of Water Facilitation.
108:3699-3712.
2004
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A Kr−BrH Global Minimum Structure Determined on the Basis of Potential Morphing †.
108:2884-2892.
2004
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Adsorption of O, OH, and H2O on Pt-Based Bimetallic Clusters Alloyed with Co, Cr, and Ni.
108:6378-6384.
2004
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Investigation of the Atmospheric Oxidation Pathways of Bromoform and Dibromomethane: Initiation via UV Photolysis and Hydrogen Abstraction.
108:7247-7252.
2004
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Molecular Dynamics with Molecular Temperature.
108:6100-6108.
2004
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Nanosecond Dynamics of Single-Molecule Fluorescence Resonance Energy Transfer.
108:2402-2404.
2004
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OH/OD Initiated Oxidation of Isoprene in the Presence of O2 and NO.
108:10688-10697.
2004
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Performance of Density Functionals with Small Split Valence Basis Sets †.
108:2904-2911.
2004
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Photodissociation of Bromoform at 248 nm: Single and Multiphoton Processes.
108:1482-1488.
2004
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Resonant Capture of Low-Energy Electrons by Gas-Phase Glycine: A Quantum Dynamics Calculation.
108:7056-7062.
2004
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Theoretical Interpretation of Intrinsic Line widths Observed in Inelastic Electron Tunneling Scattering Experiments.
108:5142-5144.
2004
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A DFT Study of the Interstitial Chemical Shifts in Main Group Element Centered Hexazirconium Halide Clusters.
108:350-357.
2004
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Detailed Mechanism for Trans−Cis Photoisomerization of Butadiene Following a Femtosecond-Scale Laser Pulse.
107:8817-8824.
2003
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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
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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
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Experimental Study of NO Reaction with Isoprene Hydroxyalkyl Peroxy Radicals.
107:11013-11019.
2003
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Hydrogen and Oxygen Adsorption on Rh n (n = 1−6) Clusters.
107:10370-10380.
2003
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Lowest n,π* Triplet State of 2-Cyclopenten-1-one: Cavity Ringdown Absorption Spectrum and Ring-Bending Potential-Energy Function †.
107:10648-10654.
2003
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Measurements of High-Temperature Silane Pyrolysis Using SiH4 IR Emission and SiH2 Laser Absorption.
107:10988-10995.
2003
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Theoretical Calculation of ClONO2 and BrONO2 Bond Dissociation Energies.
107:888-896.
2003
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Theoretical Study of the Alkoxy Radicals Derived from Isoprene: Pressure- and Temperature-Dependent Decomposition Rates.
107:6408-6414.
2003
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Unusual Magnetic Behavior of Six-Coordinate, Mixed-Ligand Re(II) Complexes: Origin of a Strong Temperature-Independent Paramagnetism †.
107:11102-11111.
2003
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Vibrational Spectra, Ab Initio Calculations, and Conformations of Bicyclo[3.3.0]oct-1,5-ene.
108:403-408.
2003
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Theoretical Thermochemistry: Ab Initio Heat of Formation for Hydroxylamine.
107:1077-1081.
2003
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Investigation of the Atmospheric Oxidation Pathways of Bromoform: Initiation via OH/Cl Reactions.
106:6395-6400.
2002
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Theoretical Study of Chloroalkenylperoxy Radicals.
106:6415-6420.
2002
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Associations of Lithium Alkyl Dicarbonates through O···Li···O Interactions.
106:9582-9594.
2002
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Femtosecond Multicolor Pump−Probe Study of Ultrafast Electron Transfer of [(NH3)5RuIIINCRuII(CN)5]- in Aqueous Solution.
106:4591-4597.
2002
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Photodissociation of ClONO2 at 235 nm: Final Product Yields and Energy Partitioning.
106:1004-1010.
2002
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Solvation Dynamics of the Hydrated Electron Depends on Its Initial Degree of Electron Delocalization †.
106:2374-2378.
2002
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A Unified Electron Transfer Model for the Different Precursors and Excited States of the Hydrated Electron.
105:8434-8439.
2001
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Delocalizing Electrons in Water with Light.
105:8269-8272.
2001
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Far-Infrared Spectra, ab Initio Calculations, and the Ring-Puckering Potential Energy Function of 2,3-Dihydrofuran.
105:6894-6899.
2001
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Properties of Small Bimetallic Ni−Cu Clusters.
105:7917-7925.
2001
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Associations of Alkyl Carbonates: Intermolecular C−H···O Interactions.
105:9972-9982.
2001
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Experimental and Theoretical Studies of Isoprene Reaction with NO3.
105:6471-6478.
2001
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Laser-Induced Fluorescence Spectra and Torsional Potential Energy Functions of Jet-Cooled 4,4‘-Dimethyl-trans-Stilbene †.
106:3479-3484.
2001
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Spectroscopic Determination of the Ring-Twisting Potential Energy Function of 1,3-Cyclohexadiene and Comparison with Ab Initio Calculations.
105:10230-10236.
2001
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Theoretical Study of Hydroxyisoprene Alkoxy Radicals and Their Decomposition Pathways.
105:3808-3815.
2001
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Experimental Determination of Vibrational Potential Energy Surfaces and Molecular Structures in Electronic Excited States.
104:7715-7733.
2000
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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
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Application of the Self-Assembled Monolayer (SAM) Model to Dithiophosphate and Dithiocarbamate Engine Wear Inhibitors.
104:2508-2524.
2000
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Experimental and Computational Study of the OH−Isoprene Reaction: Isomeric Branching and Low-Pressure Behavior.
104:6609-6616.
2000
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First Principles Calculation of pK a Values for 5-Substituted Uracils.
105:274-280.
2000
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Kinetic Studies of Isoprene Reactions Initiated by Chlorine Atom.
104:6590-6596.
2000
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Lowest Electronic Excited States of Poly(p ara-cyclobutadienylenecyclopentadienylcobalt)butadiynylene.
104:5937-5941.
2000
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Primary and Secondary Processes in the Photodissociation of CHBr3 †.
104:10085-10091.
2000
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Solvent Effects on Vibrational Coherence and Ultrafast Reaction Dynamics in the Multicolor Pump−Probe Spectroscopy of Intervalence Electron Transfer.
104:10637-10644.
2000
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Theoretical Analysis of Complementary Molecular Memory Devices.
105:791-795.
2000
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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
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Theoretical Study of OH−O2−Isoprene Peroxy Radicals.
105:471-477.
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
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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
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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
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Molecular Current−Voltage Characteristics.
103:7883-7887.
1999
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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
-
Prediction of the Reactive Intermediates in Alkane Activation by Tris(pyrazolyl borate)rhodium Carbonyl.
102:1963-1964.
1998
-
Far-Infrared, Combination Band, and Raman Spectra of the Ring-Puckering Vibration of 1,4-Disilacyclohexa-2,5-diene.
102:10261-10264.
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
-
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
-
Heterogeneous Chemistry of HO2NO2 in Liquid Sulfuric Acid.
101:3324-3330.
1997
-
Nonintuitive Asymmetry in the Three-Body Photodissociation of CH3COCN.
101:9224-9232.
1997
Identity
International Standard Serial Number (ISSN)
