The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory
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Laminar Flame Speed, Ignition Delay Time, and CO Laser Absorption Measurements of a Gasoline-like Blend of Pentene Isomers. .
127:495-505.
2023
Tracking Energy Transfer across a Platinum Center. .
126:4915-4930.
2022
Solvent-Mediated Charge Transfer Dynamics of a Model Brown Carbon Aerosol Chromophore: Photophysics of 1-Phenylpyrrole Induced by Water Solvation. .
126:4313-4325.
2022
Ozone Photodissociation in the Singlet Channel at 226 nm. .
126:6898-6907.
2022
Anomeric Effect in Five-Membered Ring Molecules: Comparison of Theoretical Computations and Experimental Spectroscopic Results. .
125:327-337.
2021
Theoretical Calculations, Microwave Spectroscopy, and Ring-Puckering Vibrations of 1,1-Dihalosilacyclopent-2-enes. .
124:8254-8262.
2020
A Shock-Tube Study of the Rate Constant of PH3 + M PH2 + H + M (M = Ar) Using PH3 Laser Absorption. .
124:7380-7387.
2020
Confronting Racism in Chemistry Journals. .
124:5271-5273.
2020
Spectroscopic and Theoretical Study of the Intramolecular -Type Hydrogen Bonding and Conformations of 3-Cyclopentene-1-amine. .
124:5907-5916.
2020
Update to Our Reader, Reviewer, and Author Communities-April 2020. .
124:3501-3502.
2020
Symmetry-Based Crystal Structure Enumeration in Two Dimensions. .
124:3276-3285.
2020
Anomalous Intensities in the 2+1 REMPI Spectrum of the E 1-X 1+ Transition of CO. .
123:2780-2788.
2019
Canonical Approach To Generate Multidimensional Potential Energy Surfaces. .
123:537-543.
2019
The Connection between Resonances and Bound States in the Presence of a Coulomb Potential. .
123:82-95.
2019
Guest Molecules in a Layered Microporous Tin(IV) Phosphonate-Phosphate Material: Solid State NMR Studies. .
122:9901-9909.
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
Collisional Intermolecular Energy Transfer from a N2 Bath at Room Temperature to a Vibrationlly "Cold" C6F6 Molecule Using Chemical Dynamics Simulations. .
121:4049-4057.
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
Microwave Spectra, Structure, and Ring-Puckering Vibration of Octafluorocyclopentene. .
120:8686-8690.
2016
Toward Molecular Magnets of Organic Origin via Anion−π Interaction Involving m‑Aminyl Diradical: A Theoretical Study .
120:9117-9130.
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
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
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
Role of Organic Hydrocarbons in Atmospheric Ice Formation via Contact Freezing. .
120:10169-10180.
2016
Spectroscopic and Theoretical Study of the Intramolecular -Type Hydrogen Bonding and Conformations of 2-Cyclohexen-1-ol. .
120:74-80.
2016
Anharmonic Vibrational Analysis of the Infrared and Raman Gas-Phase Spectra of s-trans- and s-gauche-1,3-Butadiene. .
119:10706-10723.
2015
Modeling the CH Stretch Vibrational Spectroscopy of M(+)[Cyclohexane] (M = Li, Na, and K) Ions. .
119:10293-10299.
2015
Local Mode Approach to OH Stretch Spectra of Benzene-(H2O)n Clusters, n = 2-7. .
119:9917-9930.
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
Canonical Potentials and Spectra within the Born-Oppenheimer Approximation. .
119:6753-6758.
2015
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
Infrared and Raman spectra, theoretical calculations, conformations, and two-dimensional potential energy surface of 2-cyclopenten-1-one ethylene ketal. .
119:1478-1485.
2015
Optical and electron spin resonance studies of xenon-nitrogen-helium condensates containing nitrogen and oxygen atoms. .
119:2438-2448.
2015
Solvation of actinide salts in water using a polarizable continuum model. .
119:689-703.
2015
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.
2015
Fermi resonance effects in the vibrational spectroscopy of methyl and methoxy groups. .
118:11272-11281.
2014
Photophysics of platinum tetrayne oligomers: delocalization of triplet exciton. .
118:10333-10339.
2014
A unified perspective on the nature of bonding in pairwise interatomic interactions. .
118:6287-6298.
2014
Theoretical and spectroscopic analysis of N,N'-diphenylurea and N,N'-dimethyl-N,N'-diphenylurea conformations. .
118:5304-5315.
2014
Clar theory extended for polyacenes and beyond. .
118:4325-4338.
2014
Vapor-phase Raman spectra, theoretical calculations, and the vibrational and structural properties of cis- and trans-stilbene. .
118:1103-1112.
2014
Effects of chemical aging on the ice nucleation activity of soot and polycyclic aromatic hydrocarbon aerosols. .
118:10036-10047.
2014
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
Cryogenic ion mobility-mass spectrometry captures hydrated ions produced during electrospray ionization. .
117:953-961.
2013
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)2CCH2. .
116:8169-8175.
2012
High-accuracy extrapolated ab initio thermochemistry of the vinyl, allyl, and vinoxy radicals. .
116:7668-7676.
2012
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
Computational studies on ethylene addition to nickel bis(dithiolene). .
116:476-482.
2012
Gas-phase Raman spectra of s-trans- and s-gauche-1,3-butadiene and their deuterated isotopologues. .
116:271-281.
2012
How alkali metal ion binding alters the conformation preferences of gramicidin A: a molecular dynamics and ion mobility study. .
116:689-696.
2012
Gas-phase Raman spectra and the potential energy function for the internal rotation of 1,3-butadiene and its isotopologues. .
115:8920-8927.
2011
Laboratory investigation on the role of organics in atmospheric nanoparticle growth. .
115:8940-8947.
2011
Vibrational spectra and structure of cyclopentane and its isotopomers. .
115:6531-6542.
2011
Molecular dynamics and ion mobility spectrometry study of model -hairpin peptide, trpzip1. .
115:4427-4435.
2011
Effect of pH on methylene blue transient states and kinetics and bacteria photoinactivation. .
115:2702-2707.
2011
Ion imaging study of NO3 radical photodissociation dynamics: characterization of multiple reaction pathways. .
115:3218-3226.
2011
Comparative studies of the trans-cis photoisomerizations of azobenzene and a bridged azobenzene. .
115:244-249.
2011
Ion Pair Formation in Multiphoton Excitation of NO2 Using Linearly and Circularly Polarized Femtosecond Light Pulses: Kinetic Energy Distribution and Fragment Recoil Anisotropy (vol 114A, pg 9902, 2010) .
114:13288-13288.
2010
Ion pair formation in multiphoton excitation of NO(2) using linearly and circularly polarized femtosecond light pulses: kinetic energy distribution and fragment recoil anisotropy. .
114:9902-9918.
2010
Thermal decomposition pathways of hydroxylamine: theoretical investigation on the initial steps. .
114:9262-9269.
2010
Heterogeneous reaction of NO(2) on fresh and coated soot surfaces. .
114:7516-7524.
2010
Intramolecular pi-type hydrogen bonding and conformations of 3-cyclopenten-1-ol. 1. Theoretical calculations. .
114:7453-7456.
2010
Intramolecular pi-type hydrogen bonding and conformations of 3-cyclopenten-1-ol. 2. Infrared and Raman spectral studies at high temperatures. .
114:7457-7461.
2010
Nanoparticle shape evolution identified through multivariate statistics. .
114:5596-5600.
2010
OH radical initiated oxidation of 1,3-butadiene: isomeric selective study of the dominant addition channel. .
114:5299-5305.
2010
Bond evolution in electron transfer: a time-resolved EXAFS study. .
114:2751-2756.
2010
Isomer-selective study of the OH-initiated oxidation of isoprene in the presence of O(2) and NO: 2. the major OH addition channel. .
114:2553-2560.
2010
Theoretical infrared and terahertz spectra of an RDX/aluminum complex. .
114:2284-2292.
2010
Theoretical Infrared and Terahertz Spectra of an RDX/Aluminum Complex .
114:7815-7815.
2010
Isomer-selective study of the OH initiated oxidation of isoprene in the presence of O(2) and NO. I. The minor inner OH-addition channel. .
114:904-912.
2010
Two-photon three-dimensional optical storage memory. .
113:13633-13644.
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
Reduction of oxyiron(V) by sulfite and thiosulfate in aqueous solution. .
113:8901-8906.
2009
Comment on "New insight into photochemistry of ferrioxalate". .
113:8818-8819.
2009
On the structure elucidation using ion mobility spectrometry and molecular dynamics. .
113:8221-8234.
2009
Spectroscopic investigation of the molecular vibrations of 1,4-dihydronaphthalene in its ground and excited electronic States. .
113:7753-7759.
2009
Highly anisotropic exchange interactions in a trigonal bipyramidal cyanide-bridged Ni(II)3Os(III)2 cluster. .
113:6886-6890.
2009
Light-activated molecular conductivity in the photoreactions of vitamin D3. .
113:6740-6744.
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
A self-starting method for obtaining analytic potential-energy surfaces from ab initio electronic structure calculations. .
113:869-877.
2009
Clar theory for molecular benzenoids. .
113:1151-1158.
2009
Enhanced light absorption and scattering by carbon soot aerosol internally mixed with sulfuric acid. .
113:1066-1074.
2009
Hydrogen-bonding interaction in molecular complexes and clusters of aerosol nucleation precursors. .
113:680-689.
2009
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
Experimental and theoretical studies of (CsI)n Cs+ cluster ions produced by 355 nm laser desorption ionization. .
112:11061-11066.
2008
Influence of laser pulse parameters on dynamical processes during azobenzene photoisomerization. .
112:11142-11152.
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
Ultraviolet cavity ringdown spectra and the S1(n,pi) ring-inversion potential energy function for 2-cyclohexen-1-one-d0 and Its 2,6,6-d3 isotopomer. .
112:38-44.
2008
Microwave-based structure and four-dimensional morphed intermolecular potential for HI-CO(2). .
111:11976-11985.
2007
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
Transient structures and kinetics of the ferrioxalate redox reaction studied by time-resolved EXAFS, optical spectroscopy, and DFT. .
111:9326-9335.
2007
Fluorescence and ultraviolet absorption spectra, and the structure and vibrations of 1,2,3,4-tetrahydronaphthalene in its S1(pi,pi*) state. .
111:8429-8438.
2007
A two transition state model for radical-molecule reactions: applications to isomeric branching in the OH-isoprene reaction. .
111:5582-5592.
2007
Heterogeneous chemistry of organic acids on soot surfaces. .
111:4804-4814.
2007
Vibrational spectra, ab initio calculations, and ring-puckering potential energy function for gamma-crotonolactone. .
111:3302-3305.
2007
Approximate rate constants for nonideal diffusion and their application in a stochastic model. .
111:2084-2092.
2007
Dendrimer-tetrachloroplatinate precursor interactions. 1. Hydration of Pt(II) species and PAMAM outer pockets. .
111:932-944.
2007
Dendrimer-tetrachloroplatinate precursor interactions. 2. Noncovalent binding in PAMAM outer pockets. .
111:945-953.
2007
Detailed dynamics of the photodissociation of cyclobutane. .
111:1133-1137.
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
Simple energy corrections for precise atomization energies of CHON molecules .
111:11160-11165.
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
Molecular electrostatic potential devices on graphite and silicon surfaces. .
110:12298-12302.
2006
Platinum testbeds: interaction with oxygen. .
110:11968-11974.
2006
Spectroscopic and computational studies of the intramolecular hydrogen bonding of 2-indanol. .
110:12292-12297.
2006
Dissolution of oxygen reduction electrocatalysts in an acidic environment: density functional theory study. .
110:9783-9787.
2006
Laser-induced fluorescence spectra, structure, and the ring-twisting and ring-bending vibrations of 1,4-benzodioxan in its S0 and S1(pi,pi*) states. .
110:9805-9815.
2006
Theoretical study on the properties of linear and cyclic amides in gas phase and water solution. .
110:9183-9193.
2006
Atmospheric oxidation mechanism of p-xylene: a density functional theory study. .
110:7728-7737.
2006
Perfluorobutane sulfonic acid hydration and interactions with O2 adsorbed on Pt3. .
110:4574-4581.
2006
Performance of multiplicity-based energy correctors for molecules containing second-row elements. .
110:4260-4265.
2006
Structural and reactivity properties of finite length cap-ended single-wall carbon nanotubes. .
110:2771-2775.
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
Does the decomposition of peroxydicarbonates and diacyl peroxides proceed in a stepwise or concerted pathway? .
110:2448-2454.
2006
Correlations of structure and rates of energy transfer for through-bond energy-transfer cassettes. .
110:20-27.
2006
Energy correctors for accurate prediction of molecular energies. .
110:1060-1064.
2006
Transmission of vibronic signals in molecular circuits. .
109:9712-9715.
2005
Improved morphed potentials for Ar-HBr including scaling to the experimentally determined dissociation energy. .
109:8168-8179.
2005
S0 ring-puckering potential energy function for coumaran. .
109:8290-8292.
2005
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
Electronic structure and electron transport characteristics of a cobalt complex. .
109:6628-6633.
2005
A two transition state model for radical-molecule reactions: a case study of the addition of OH to C2H4. .
109:6031-6044.
2005
Photolysis of CBr4 and its transient solvent stabilized (CBr3+//Br-)solv ion pair. .
109:5984-5988.
2005
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.
2004
Vibrational spectra, ab initio calculations, and conformations of bicyclo[3.3.0]oct-1,5-ene .
108:403-408.
2004
Adsorption of O, OH, and H2O on Pt-based bimetallic clusters alloyed with Co, Cr, and Ni .
108:6378-6384.
2004
Resonant capture of low-energy electrons by gas-phase glycine: A quantum dynamics calculation .
108:7056-7062.
2004
Molecular dynamics with molecular temperature .
108:6100-6108.
2004
Theoretical interpretation of intrinsic line widths observed in inelastic electron tunneling scattering experiments .
108:5142-5144.
2004
Mechanisms of Nonexponential Relaxation in Supercooled Glucose Solutions: the Role of Water Facilitation .
108:3699-3712.
2004
A Kr-BrH global minimum structure determined on the basis of potential morphing .
108:2884-2892.
2004
Nanosecond dynamics of single-molecule fluorescence resonance energy transfer .
108:2402-2404.
2004
A DFT Study of the Interstitial Chemical Shifts in Main Group Element Centered Hexazirconium Halide Clusters .
108:350-357.
2004
Investigation of the atmospheric oxidation pathways of bromoform and dibromomethane: Initiation via UV photolysis and hydrogen abstraction .
108:7247-7252.
2004
OH/OD initiated oxidation of isoprene in the presence of O-2 and NO .
108:10688-10697.
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
Measurements of high-temperature silane pyrolysis using SiH4IR emission and SiH2 laser absorption .
107:10988-10995.
2003
Unusual magnetic behavior of six-coordinate, mixed-ligand Re(II) complexes: Origin of a strong temperature-independent paramagnetism .
107:11102-11111.
2003
Density functional calculations, structure, and vibrational frequencies of 2-cyclopenten-1-one in its S-0, S-1(n,pi*), T-2(pi,pi*) and T-2(pi,pi*) states .
107:10655-10659.
2003
Lowest n,pi* triplet state of 2-cyclopenten-1-one: Cavity ringdown absorption spectrum and ring-bending potential-energy function .
107:10648-10654.
2003
Detailed mechanism for trans-cis photoisomerization of butadiene following a femtosecond-scale laser pulse .
107:8817-8824.
2003
Theoretical thermochemistry: Ab initio heat of formation for hydroxylamine .
107:1077-1081.
2003
Experimental study of NO reaction with isoprene hydroxyalkyl peroxy radicals .
107:11013-11019.
2003
Hydrogen and Oxygen Adsorption on Rh n (n = 16) Clusters .
107:10370-10380.
2003
Theoretical calculation of ClONO2 and BrONO2 bond dissociation energies .
107:888-896.
2003
Theoretical study of the alkoxy radicals derived from isoprene: Pressure- and temperature-dependent decomposition rates .
107:6408-6414.
2003
Laser-induced fluorescence spectra and torsional potential energy functions of jet-cooled 4,4 '-dimethyl-trans-stilbene .
106:3479-3484.
2002
Theoretical study of chloroalkenylperoxy radicals .
106:6415-6420.
2002
Associations of Lithium Alkyl Dicarbonates through OLiO Interactions .
106:9582-9594.
2002
Femtosecond multicolor pump-probe study of ultrafast electron transfer of [(NH3)(5)(RuNCRuII)-N-III(CN)(5)](-) in aqueous solution .
106:4591-4597.
2002
Investigation of the atmospheric oxidation pathways of bromoform: Initiation via OH/Cl reactions .
106:6395-6400.
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
Theoretical analysis of complementary molecular memory devices .
105:791-795.
2001
Spectroscopic determination of the ring-twisting potential energy function of 1,3-cyclohexadiene and comparison with ab initio calculations .
105:10230-10236.
2001
Properties of small bimetallic Ni-Cu clusters .
105:7917-7925.
2001
Far-infrared spectra, ab initio calculations, and the ring-puckering potential energy function of 2,3-dihydrofuran .
105:6894-6899.
2001
Experimental and theoretical studies of isoprene reaction with NO3 .
105:6471-6478.
2001
Theoretical study of hydroxyisoprene alkoxy radicals and their decomposition pathways .
105:3808-3815.
2001
A unified electron transfer model for the different precursors and excited states of the hydrated electron .
105:8434-8439.
2001
Associations of Alkyl Carbonates: Intermolecular CHO Interactions .
105:9972-9982.
2001
Delocalizing electrons in water with light .
105:8269-8272.
2001
Theoretical study of OH-O-2-isoprene peroxy radicals .
105:471-477.
2001
Far-infrared and Raman spectra and vibrational potential energy surface for the ring-puckering and ring-flapping of coumaran .
104:275-279.
2000
First Principles Calculation of pK a Values for 5-Substituted Uracils .
105:274-280.
2000
Experimental determination of vibrational potential energy surfaces and molecular structures in electronic excited states .
104:7715-7733.
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
Kinetic studies of isoprene reactions initiated by chlorine atom .
104:6590-6596.
2000
Lowest electronic excited states of poly (para-cyclobutadienylenecyclopentadienylcobalt)butadiynylene .
104:5937-5941.
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
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
Computationally efficient methodology to calculate C-H and C-X (X = F, Cl, and Br) bond dissociation energies in haloalkanes .
104:436-442.
2000
Computationally efficient methodology to calculate C-H and C-X (X = F, Cl, and Br) bond dissociation energies in haloalkanes (vol 104A, pg 436, 2000) .
104:7916-7916.
2000
Experimental and computational study of the OH-isoprene reaction: Isomeric branching and low-pressure behavior .
104:6609-6616.
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 PumpProbe Spectroscopy of Intervalence Electron Transfer .
104:10637-10644.
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
Multidimensional configuration-space models of the electronic factor in electron transfer by superexchange: Implications for models of biological electron transfer .
103:7345-7356.
1999
Graphitic edges and unpaired pi-electron spins .
103:5196-5210.
1999
Fluorescence excitation spectrum of OClO ((A)over-tilde(2)A(2)) .
103:2097-2099.
1999
Far-infrared spectra and two-dimensional potential energy surfaces involving the ring-puckering vibration of 2,5-dihydrothiophene .
103:833-837.
1999
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 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
Detailed investigation of the femtosecond pump-probe spectroscopy of the hydrated electron .
102:6957-6966.
1998
Structure and stability of lanthanum-carbon cations .
102:641-645.
1998
Binding of nitric oxide to first-transition-row metal cations: An ab initio study .
101:8530-8539.
1997
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 .2. .
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, Moller-Plesset perturbation, coupled cluster, and configuration interaction methods for the migratory insertion of nitric oxide into a cobalt-carbon bond .
101:1360-1365.
1997
Nonintuitive asymmetry in the three-body photodissociation of CH3COCN .
101:9224-9232.
1997
Identity
International Standard Serial Number (ISSN)
