JOURNAL OF PHYSICAL CHEMISTRY A
Journal
-
- Overview
-
- Identity
-
- View All
-
Overview
publication venue for
-
Anomeric Effect in Five-Membered Ring Molecules: Comparison of Theoretical Computations and Experimental Spectroscopic Results..
125:327-337.
2020
-
Update to Our Reader, Reviewer, and Author Communities-April 2020..
124:3501-3502.
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
-
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
-
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
-
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
-
Luminescence of Molecular Nitrogen Nanoclusters Containing Stabilized Atoms..
121:9045-9057.
2017
-
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
-
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
-
Spectroscopic and Theoretical Study of the Intramolecular π-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
-
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
-
The (E + A) × (e + a) Jahn-Teller and pseudo-Jahn-Teller Hamiltonian including spin-orbit coupling for trigonal systems..
118:11962-11970.
2014
-
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
-
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
-
Vapor-phase Raman spectra, theoretical calculations, and the vibrational and structural properties of cis- and trans-stilbene..
118:1103-1112.
2014
-
Optical and electron spin resonance studies of xenon-nitrogen-helium condensates containing nitrogen and oxygen atoms..
119:2438-2448.
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
-
Bis-trifluoromethyl effect: doubled transitions in the rotational spectra of hexafluoroisobutene, (CF3)2C═CH2..
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
-
Ab initio study of the lowest-lying electronic states of LuCl molecules..
116:12123-12128.
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 β-hairpin peptide, trpzip1..
115:4427-4435.
2011
-
Ion imaging study of NO3 radical photodissociation dynamics: characterization of multiple reaction pathways..
115:3218-3226.
2011
-
Effect of pH on methylene blue transient states and kinetics and bacteria photoinactivation..
115:2702-2707.
2011
-
Comparative studies of the trans-cis photoisomerizations of azobenzene and a bridged azobenzene..
115:244-249.
2011
-
Correction to Ion Pair Formation in Multiphoton Excitation of NO 2 Using Linearly and Circularly Polarized Femtosecond Light Pulses: Kinetic Energy Distribution and Fragment Recoil Anisotropy.
114:13288-13288.
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
-
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
-
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
-
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
-
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
-
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
-
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
-
Ternary phase diagram for the Belousov-Zhabotinsky reaction-induced mechanical oscillation of intelligent PNIPAM colloids..
111:12081-12085.
2007
-
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
-
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
-
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
-
Transient structures and kinetics of the ferrioxalate redox reaction studied by time-resolved EXAFS, optical spectroscopy, and DFT..
111:9326-9335.
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
-
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
-
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
-
OH/OD Initiated Oxidation of Isoprene in the Presence of O 2 and NO.
108:10688-10697.
2004
-
Investigation of the Atmospheric Oxidation Pathways of Bromoform and Dibromomethane: Initiation via UV Photolysis and Hydrogen Abstraction.
108:7247-7252.
2004
-
Resonant Capture of Low-Energy Electrons by Gas-Phase Glycine: A Quantum Dynamics Calculation.
108:7056-7062.
2004
-
Adsorption of O, OH, and H 2 O on Pt-Based Bimetallic Clusters Alloyed with Co, Cr, and Ni.
108:6378-6384.
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
-
A Kr−BrH Global Minimum Structure Determined on the Basis of Potential Morphing †.
108:2884-2892.
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
-
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
-
A DFT Study of the Interstitial Chemical Shifts in Main Group Element Centered Hexazirconium Halide Clusters.
108:350-357.
2004
-
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
-
Density Functional Calculations, Structure, and Vibrational Frequencies of 2-Cyclopenten-1-one in Its S 0 , S 1 (n,π*), T 1 (n,π*), and T 2 (π,π*) States †.
107:10655-10659.
2003
-
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
-
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 SiH 4 IR Emission and SiH 2 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
-
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
-
Theoretical Calculation of ClONO 2 and BrONO 2 Bond Dissociation Energies.
107:888-896.
2003
-
Theoretical Thermochemistry: Ab Initio Heat of Formation for Hydroxylamine.
107:1077-1081.
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
-
Laser-Induced Fluorescence Spectra and Torsional Potential Energy Functions of Jet-Cooled 4,4‘-Dimethyl- trans -Stilbene †.
106:3479-3484.
2002
-
Photodissociation of ClONO 2 at 235 nm: Final Product Yields and Energy Partitioning.
106:1004-1010.
2002
-
Femtosecond Multicolor Pump−Probe Study of Ultrafast Electron Transfer of [(NH 3 ) 5 Ru III NCRu II (CN) 5 ] - in Aqueous Solution.
106:4591-4597.
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
-
Spectroscopic Determination of the Ring-Twisting Potential Energy Function of 1,3-Cyclohexadiene and Comparison with Ab Initio Calculations.
105:10230-10236.
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
-
Properties of Small Bimetallic Ni−Cu Clusters.
105:7917-7925.
2001
-
Experimental and Theoretical Studies of Isoprene Reaction with NO 3.
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
-
Theoretical Study of Hydroxyisoprene Alkoxy Radicals and Their Decomposition Pathways.
105:3808-3815.
2001
-
Theoretical Analysis of Complementary Molecular Memory Devices.
105:791-795.
2001
-
First Principles Calculation of p K a Values for 5-Substituted Uracils.
105:274-280.
2001
-
Theoretical Study of OH−O 2 −Isoprene Peroxy Radicals.
105:471-477.
2001
-
Primary and Secondary Processes in the Photodissociation of CHBr 3 †.
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
-
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
-
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
-
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
-
Lowest Electronic Excited States of Poly( p ara -cyclobutadienylenecyclopentadienylcobalt)butadiynylene.
104:5937-5941.
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
-
Far-Infrared and Raman Spectra and Vibrational Potential Energy Surface for the Ring-Puckering and Ring-Flapping of Coumaran.
104:275-279.
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
-
Fluorescence Excitation Spectrum of OClO (Ã 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
-
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
-
Structure and Stability of Lanthanum−Carbon Cations.
102:641-645.
1998
-
Nonintuitive Asymmetry in the Three-Body Photodissociation of CH 3 COCN.
101:9224-9232.
1997
-
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 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 HO 2 NO 2 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
Identity
International Standard Serial Number (ISSN)