The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory
Journal
Overview
publication venue for
Use of Multigrids to Reduce the Cost of Performing Interpolative Separable Density Fitting.
2024
Cryogenic Ion Vibrational Spectroscopy of Protonated Valine: Messenger Tag Effects.
2024
Secondary Brown Carbon Aerosol Resists Bleaching by Ozone under Acidic Conditions.
2024
Infrared Spectrum of the Pyrene Anion in the CH Stretching Region
2024
Revealing the Singlet Fission Mechanism for a Silane-Bridged Thienotetracene Dimer
2024
Competition between Water-Water Hydrogen Bonds and Water-π Bonds in Pyrene-Water Cluster Anions
2024
Cold Ion-Molecule Reactions in the Extreme Environment of a Coulomb Crystal
2024
Volatile Methyl Siloxane Atmospheric Oxidation Mechanism from a Theoretical Perspective-How is the Siloxanol Formed?
2023
Relation Between Bond Angle and Carbon-Oxygen Stretching Frequencies in CO2 -Containing Compounds
2023
Experimental and Theoretical Studies of Hyperthermal N + O2 Collisions
2023
Cold Chemistry
2023
Acetonyl Peroxy and Hydroperoxy Self- and Cross-Reactions: Temperature-Dependent Kinetic Parameters, Branching Fractions, and Chaperone Effects
2023
Influence of Metal Identity in Bipyridine-Based Metal-4N Complexes With Formate
2023
Binding Pocket Response of EDTA Complexes with Alkaline Earth Dications to Stepwise Hydration-Structural Insight from Infrared Spectra
2023
Reactions of Acetonitrile with Trapped, Translationally Cold Acetylene Cations
2023
Oxygen Effect on the Ultraviolet-C Photochemistry of Lactic Acid
2023
The Identity and Chemistry of C7H7 Radicals Observed during Soot Formation
2023
Influence of Transition Metal Electron Configuration on the Structure of Metal-EDTA Complexes
2023
Measurement of the Intramolecular Hydrogen-Shift Rate Coefficient for the CH3SCH2OO Radical between 314 and 433 K
2023
Comprehensive Kinetics on the C7H7 Potential Energy Surface under Combustion Conditions
2023
Photolysis of Gas-Phase Atmospherically Relevant Monoterpene- Derived Organic Nitrates
2023
Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces
2023
Infrared Reflection-Absorption Spectroscopy of α-Hydroxyacids at the Water-Air Interface
2022
Chemistry of Secondary Organic Aerosol Formation from Reactions of Monoterpenes with OH Radicals in the Presence of NOx
2022
Delayed Luminescence in 2-Methyl-5-(penta(9-carbazolyl)phenyl)-1,3,4-oxadiazole Derivatives
2022
Secondary Organic Aerosol Mass Yields from NO3 Oxidation of α-Pinene and Δ-Carene: Effect of RO2 Radical Fate
2022
Spectroscopy of Retinoic Acid at the Air-Water Interface
2022
OH Radical and Chlorine Atom Kinetics of Substituted Aromatic Compounds: 4-chlorobenzotrifluoride (p -ClC6 H4 CF3 )
2022
Distinguishing Gas-Phase and Nanoparticle Contributions to Small-Angle X-ray Scattering in Reacting Aerosol Flows
2022
Threshold Photoelectron Spectroscopy of Quinoxaline, Quinazoline,and Cinnoline
2022
Dynamics of Inelastic and Reactive Collisions of 16 O(3 P) with 15 N18 O
2022
Gas- and Particle-Phase Products and Their Mechanisms of Formation from the Reaction of Δ-3-Carene with NO3 Radicals
2021
Seeded Crystal Growth of Internally Mixed Organic-Inorganic Aerosols: Impact of Organic Phase State
2021
Crossed-Beam and Theoretical Studies of the O(3 P, 1 D) + Benzene Reactions: Primary Products, Branching Fractions, and Role of Intersystem Crossing
2021
Effects of Formate Binding to a Bipyridine-Based Cobalt-4N Complex
2021
Comprehensive Analysis of Products and the Development of a Quantitative Mechanism for the OH Radical-Initiated Oxidation of 1-Alkenes in the Presence of NOx
2021
Water-Air Interfaces as Environments to Address the Water Paradox in Prebiotic Chemistry: A Physical Chemistry Perspective
2021
Interrogation of O-ATRP Activation Conducted by Singlet and Triplet Excited States of Phenoxazine Photocatalysts
2021
Kinetic Study of Gas-Phase Reactions of Pyruvic Acid with HO2
2021
Five Birds with One Stone: Photoelectron Photoion Coincidence Unveils Rich Phthalide Pyrolysis Chemistry
2021
Chemistry and Photochemistry of Pyruvic Acid at the Air-Water Interface
2021
Lactic Acid Spectroscopy: Intra- and Intermolecular Interactions
2021
Pressure and Temperature Dependencies of Rate Coefficients for the Reaction OH + NO2 + M -> Products
2020
Acetonyl Peroxy and Hydro Peroxy Self- and Cross-Reactions: Kinetics, Mechanism, and Chaperone Enhancement from the Perspective of the Hydroxyl Radical Product
2020
Tag-Free, Temperature Dependent Infrared Spectra of the GFP Chromophore: Revisiting the Question of Isomerism
2020
FC(O)C(O)F, FC(O)CF2C(O)F, and FC(O)CF2CF2C(O)F: Ultraviolet and Infrared Absorption Spectra and 248 nm Photolysis Products
2020
State-to-State Master Equation and Direct Molecular Simulation Study of Energy Transfer and Dissociation for the N2 - N System
2020
Highly Conjugated, Fused-Ring, Quadrupolar Organic Chromophores with Large Two-Photon Absorption Cross-Sections in the Near-Infrared
2020
Experimental Evidence of Dioxole Unimolecular Decay Pathway for Isoprene-Derived Criegee Intermediates
2020
Conformer-Specific Photolysis of Pyruvic Acid and the Effect of Water
2020
Designing High-Triplet-Yield Phenothiazine Donor-Acceptor Complexes for Photoredox Catalysis
2020
Gas-Phase Reaction Kinetics of Pyruvic Acid with OH Radicals: The Role of Tunneling, Complex Formation, and Conformational Structure
2020
Ion Dissociation Dynamics of 1,2,3,4-Tetrahydronaphthalene: Tetralin as a Test Case For Hydrogenated Polycyclic Aromatic Hydrocarbons
2019
Vibrational Autodetachment from Anionic Nitroalkane Chains: From Molecular Signatures to Thermionic Emission
2019
Branching Ratios and Rate Constants for Decomposition and Isomerization of beta-Hydroxyalkoxy Radicals Formed from OH Radical-Initiated Reactions of C-6-C-13 2-Methyl-1-Alkenes in the Presence of NOx
2019
Chemistry and Photochemistry of Pyruvic Acid Adsorbed on Oxide Surfaces
2019
The JPC Periodic Table
2019
Rate Coefficients for the Gas-Phase Reaction of (E)- and (Z)-CF3CF=CFCF3 with the OH Radical and Cl-Atom
2019
Effects of Naphthyl Connectivity on the Photophysics of Compact Organic Charge-Transfer Photoredox Catalysts
2019
Symmetry-Projected Jastrow Mean-Field Wave Function in Variational Monte Carlo
2019
Insights into the Reactions of Hydroxyl Radical with Diolefins from Atmospheric to Combustion Environments
2019
Nonadiabatic Eigenfunctions Can Have Amplitude, Signed Conical Nodes, or Signed Higher Order Nodes at a Conical Intersection with Circular Symmetry (vol 121, pg 7401, 2017)
2019
Heterogeneous Interactions between Gas-Phase Pyruvic Acid and Hydroxylated Silica Surfaces: A Combined Experimental and Theoretical Study
2019
Evaluating Density Functionals by Examining Molecular Structures, Chemical Bonding, and Relative Energies of Mononuclear Ru-Cl-H-PR3 Isomers
2019
Reactivity of Electronically Excited SO2 with Alkanes
2018
Interactions of Molecular Titanium Oxides TiOx x =1-3) with Carbon Dioxide in Cluster Anions
2018
Thermal Decompositions of the Lignin Model Compounds: Salicylaldehyde and Catechol
2018
Double Hydrogen-Atom Exchange Reactions of HX (X = F, CI, Br, I) with HO2
2018
Atmospheric Hydroxyl Radical Source: Reaction of Triplet SO2 and Water
2018
Temperature Dependent Rate Coefficients for the Gas-Phase Reaction of the OH Radical with Linear (L-2, L-3) and Cyclic (D-3, D-4) Permethylsiloxanes
2018
Infrared Photodissociation Spectra of [Sn(CO2)(n)](-) Cluster Ions
2018
Identification and Quantitation of Aerosol Products of the Reaction of β-Pinene with NO3 Radicals and Implications for Gas- and Particle-Phase Reaction Mechanisms
2018
Titanium Insertion into CO Bonds in Anionic Ti-CO2 Complexes
2018
Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction
2018
Immersion and Contact Efflorescence Induced by Mineral Dust Particles
2018
Immersion and Contact Efflorescence Induced by Mineral Dust Particles.
2018
Tribute to Veronica Vaida
2018
Solvent-Controlled Branching of Localized versus Delocalized Singlet Exciton States and Equilibration with Charge Transfer in a Structurally Well-Defined Tetracene Dimer
2017
Comment on "Reactivity of Ketyl and Acetyl Radicals from Direct Solar Actinic Photolysis of Aqueous Pyruvic Acid"
2017
Atmospheric Simulation Chamber Studies of the Gas-Phase Photolysis of Pyruvic Acid
2017
pH Dependence of the Aqueous Photochemistry of α-Keto Acids
2017
Interaction of CO2 with Atomic Manganese in the Presence of an Excess Negative Charge Probed by Infrared Spectroscopy of [Mn(CO2 )n - Clusters
2017
Nonadiabatic Eigenfunctions Can Have Amplitude, Signed Conical Nodes, or Signed Higher Order Nodes at a Conical Intersection with Circular Symmetry
2017
Can COSMOTherm Predict a Salting in Effect?
2017
Linear Response Theory for Water Transport Through Dry Nanopores
2017
Tabletop Femtosecond VUV Photoionization and PEPICO Detection of Microreactor Pyrolysis Products
2017
Hygroscopicity of Organic Compounds as a Function of Carbon Chain Length and Carboxyl, Hydroperoxy, and Carbonyl Functional Groups
2017
Experimental and Theoretical Investigation of the Reaction NO + OH + O-2 -> HO2 + NO2
2017
Thermal Decomposition of Potential Ester Biofuels. Part I: Methyl Acetate and Methyl Butanoate
2017
Critical Assessment of Photoionization Efficiency Measurements for Characterization of Soot-Precursor Species
2017
Kinetics of the Reactions of NO3 Radical with Methacrylate Esters
2017
Photoionization Efficiencies of Five Polycyclic Aromatic Hydrocarbons
2017
Mechanistic Description of Photochemical Oligomer Formation from Aqueous Pyruvic Acid
2017
Structural Motifs of [Fe(CO2 )n - Clusters (n =3-7)
2017
Multiphase Photochemistry of Pyruvic Acid under Atmospheric Conditions
2017
Uncovering Highly-Excited State Mixing in Acetone Using Ultrafast VUV Pulses and Coincidence Imaging Techniques
2017
H-Abstraction by OH from Large Branched Alkanes: Overall Rate Measurements and Site-Specific Tertiary Rate Calculations
2017
Photodissociation Dynamics of the i -Methylvinoxy Radical at 308, 248, and 225 nm Using Fast Beam Photofragment Translational Spectroscopy
2017
Chemical Equilibria and Kinetics in Aqueous Solutions of Zymonic Acid
2016
Gas-Phase Photolysis of Pyruvic Acid: The Effect of Pressure on Reaction Rates and Products
2016
Modeling the Radical Chemistry in an Oxidation Flow Reactor: Radical Formation and Recycling, Sensitivities, and the OH Exposure Estimation Equation (vol 119, pg 4418, 2015)
2016
Rate Constant of the Reaction between CH3O2 Radicals and OH Radicals Revisited
2016
Reaction Kinetics of HBr with HO2: A New Channel for Isotope Scrambling Reactions
2016
Hydration of a Binding Site With Restricted Solvent Access: Solvatochromic Shift of the Electronic Spectrum of a Ruthenium Polypyridine Complex, One Molecule at a Time
2016
Cross Section of OH Radical Overtone Transition near 7028 cm-1 and Measurement of the Rate Constant of the Reaction of OH with HO2 Radicals
2016
Effect of the Keto Group on Yields and Composition of Organic Aerosol Formed from OH Radical-Initiated Reactions of Ketones in the Presence of NOx
2016
Effect of the Keto Group on Yields and Composition of Organic Aerosol Formed from OH Radical-Initiated Reactions of Ketones in the Presence of NOx.
2016
OH Radical Reaction Rate Coefficients, Infrared Spectrum, and Global Warming Potential of (CF3 )2 CFCH=CHF (HFO-1438ezy(E ))
2016
Dynamics of the O-Atom Exchange Reaction 16 O(3 P )+18 O18 O(3 Σg - ) → 6 O18 O(3 Σg - )+18 O(3 P ) at Hyperthermal Energies
2016
Solution-Phase Singlet Fission in a Structurally Well-Defined Norbornyl-Bridged Tetracene Dimer
2016
Kinetics of Acid-Catalyzed Dehydration of Cyclic Hemiacetals in Organic Aerosol Particles in Equilibrium with Nitric Acid Vapor
2016
Modeling the Radical Chemistry in an Oxidation Flow Reactor: Radical Formation and Recycling, Sensitivities, and the OH Exposure Estimation Equation (vol 119, pg 4418, 2015)
2016
Ligand Influence on the Electronic Spectra of Dicationic Ruthenium-Bipyridine-Terpyridine Complexes
2016
Pyrolysis of the Simplest Carbohydrate, Glycolaldehyde (CHO-CH2 OH), and Glyoxal in a Heated Microreactor
2016
Observational Constraints on the Oxidation of NOx
2016
Persistent Water-Nitric Acid Condensate with Saturation Water Vapor Pressure Greater than That of Hexagonal Ice
2016
Experimental and Theoretical Studies of the Reactivity and Thermochemistry of Dicyanamide: N(CN)2 -
2016
Isomerization and Fragmentation of Cyclohexanone in a Heated Micro-Reactor
2015
Absorption Spectrum of a Ru(II)-Aquo Complex in Vacuo: Resolving Individual Charge-Transfer Transitions
2015
Sum over Histories Representation for Kinetic Sensitivity Analysis: How Chemical Pathways Change When Reaction Rate Coefficients Are Varied
2015
Sum over Histories Representation for Kinetic Sensitivity Analysis: How Chemical Pathways Change When Reaction Rate Coefficients Are Varied.
2015
Products and Mechanism of the Reaction of 1-Pentadecene with NO3 Radicals and the Effect of a -ONO2 Group on Alkoxy Radical Decomposition
2015
Pyrolysis Pathways of the Furanic Ether 2-Methoxyfuran
2015
Intramolecular Hydrogen Bonding in Methyl Lactate
2015
CH3CO + O-2 + M (M = He, N-2) Reaction Rate Coefficient Measurements and Implications for the OH Radical Product Yield
2015
Pyrolysis of Cyclopentadienone: Mechanistic Insights from a Direct Measurement of Product Branching Ratios
2015
A Tribute to Mario Molina
2015
Computational Study of the Effect of Glyoxal-Sulfate Clustering on the Henry's Law Coefficient of Glyoxal
2015
Gas-Phase Reactions of CF+ with Molecules of Interstellar Relevance
2015
Measurements of the Absorption Cross Section of (CHOCHO)-C-13-C-13 at Visible Wavelengths and Application to DOAS Retrievals
2015
Modeling the Radical Chemistry in an Oxidation Flow Reactor: Radical Formation and Recycling, Sensitivities, and the OH Exposure Estimation Equation
2015
Energy Pooling Upconversion in Organic Molecular Systems
2015
Pulse Propagation Effects in Optical 2D Fourier-Transform Spectroscopy: Theory
2015
Investigation of the Photochemical Reactivity of Soot Particles Derived from Biofuels Toward NO2 • A Kinetic and Product Study
2015
Structures of [CoO(CO2 )n - and [NiO(CO2 )n - Clusters Studied by Infrared Spectroscopy
2015
Deprotonated Purine Dissociation: Experiments, Computations, and Astrobiological Implications
2015
Exploring Non-Condon Effects in a Covalent Tetracene Dimer: How Important Are Vibrations in Determining the Electronic Coupling for Singlet Fission?
2015
Gas-Phase Acidities of Nitrated Azoles as Determined by the Extended Kinetic Method and Computations
2015
The Interaction of Propionic and Butyric Acids with Ice and HNO3 -Doped Ice Surfaces at 195-212 K
2014
Synthesis, electrochemical characterization, and photophysical studies of structurally tuned aryl-substituted terpyridyl ruthenium(II) complexes.
2014
Structural Diversity of Copper-CO2 Complexes: Infrared Spectra and Structures of [Cu(CO2 )n - Clusters
2014
Photodissociation Spectroscopy of the Anionic Copper Nitrate Association Complex Cu(NO3)(3)(-)
2014
Chemical and Physical Transformations of Aluminosilicate Clay Minerals Due to Acid Treatment and Consequences for Heterogeneous Ice Nucleation
2014
Identification and Yields of 1,4-Hydroxynitrates Formed from the Reactions of C8 -C16 n -Alkanes with OH Radicals in the Presence of NOx
2014
Interaction of Nickel with Carbon Dioxide in [Ni(CO2 )n - Clusters Studied by Infrared Spectroscopy
2014
Alkyl Nitrate Formation from the Reactions of C8 -C14 n -Alkanes with OH Radicals in the Presence of NOx
2014
Photochemical Kinetics of Pyruvic Acid in Aqueous Solution
2014
The α-Effect in Gas-Phase SN 2 Reactions of Microsolvated Anions: Methanol as a Solvent
2014
Infrared Spectra and Structures of Anionic Complexes of Cobalt with Carbon Dioxide Ligands
2014
Polarized Matrix Infrared Spectra of Cyclopentadienone: Observations, Calculations, and Assignment for an Important Intermediate in Combustion and Biomass Pyrolysis
2014
Nonlinear Optical Pulse Suppression via Ultrafast Photoinduced Electron Transfer in an Aggregated Perylene Diimide/Oligothiophene Molecular Triad
2014
H2 O Vapor Transmission Rate through Polyethylene Naphtha late Polymer Using the Electrical Ca Test
2013
Photodissociation Dynamics of the Thiophenoxy Radical at 248, 193, and 157 nm
2013
1,2-Dichlorohexafluoro-cyclobutane (1,2-c-C4F6Cl2, R-316c) a Potent Ozone Depleting Substance and Greenhouse Gas: Atmospheric Loss Processes, Lifetimes, and Ozone Depletion and Global Warming Potentials for the (E) and (Z) Stereoisomers
2013
Tunable electronic coupling and driving force in structurally well-defined tetracene dimers for molecular singlet fission: a computational exploration using density functional theory.
2013
Solvent-Mediated Reduction of Carbon Dioxide in Anionic Complexes with Silver Atoms
2013
Direct Measurements of Rate Constants for the Reactions of CH3 Radicals with C2 H6 , C2 H4 , and C2 H2 at High Temperatures
2013
Intramolecular Interactions in 2-Aminoethanol and 3-Aminopropanol
2013
Experimental and computational exploration of ground and excited state properties of highly strained ruthenium terpyridine complexes.
2013
Absolute Measurement of Femtosecond Pump-Probe Signal Strength
2013
Pulse Propagation Effects in Optical 2D Fourier-Transform Spectroscopy: Experiment
2013
Multitarget Global Sensitivity Analysis of n-Butanol Combustion
2013
Spectroscopy and Photochemistry of Sodium Chromate Ester Cluster Ions
2013
Gas-Phase Reactions of Microsolvated Fluoride Ions: An Investigation of Different Solvents
2013
Substituent Effects on O-H Bond Dissociation Enthalpies: A Computational Study
2013
Dynamics of the 3MLCT in Ru(II) terpyridyl complexes probed by ultrafast spectroscopy: evidence of excited-state equilibration and interligand electron transfer.
2012
Depositional Ice Nucleation on Monocarboxylic Acids: Effect of the O:C Ratio
2012
Cavity-Enhanced Measurements of Hydrogen Peroxide Absorption Cross Sections from 353 to 410 nm
2012
Heterogeneous Glyoxal Oxidation: A Potential Source of Secondary Organic Aerosol
2012
Near Infrared Photochemistry of Pyruvic Acid in Aqueous Solution
2012
Secondary Organic Aerosol Formation from Low-NOx
2012
Optimization of the Double Pump-Probe Technique: Decoupling the Triplet Yield and Cross Section
2012
Photoinduced Electron Transfer and Nonlinear Absorption in Poly(carbazole-alt-2,7-fluorene)s Bearing Perylene Diimides as Pendant Acceptors
2012
Wavelength Dependence of the Suppressed Ionization of Molecules in Strong Laser Fields
2012
Theoretical Determination of the Rate Coefficient for the HO2 + HO2 -> H2O2+O-2 Reaction: Adiabatic Treatment of Anharmonic Torsional Effects
2012
Uptake Measurements of Acetic Acid on Ice and Nitric Acid-Doped Thin Ice Films over Upper Troposphere/Lower Stratosphere Temperatures
2012
O(3 P ) + CO2 Collisions at Hyperthermal Energies: Dynamics of Nonreactive Scattering, Oxygen Isotope Exchange, and Oxygen-Atom Abstraction
2012
Spectroscopy and Fragmentation of Undercoordinated Bromoiridates
2011
Crossed-Beams Studies of the Dynamics of the H-Atom Abstraction Reaction, O(3 P ) + CH4 → OH + CH3 , at Hyperthermal Collision Energies
2011
Vibrational Autodetachment-Intramolecular Vibrational Relaxation Translated Into Electronic Motion (vol 114, pg 4017, 2010)
2011
Theoretical Study of O-O Single Bond Formation in the Oxidation of Water by the Ruthenium Blue Dimer
2011
Alignment, Vibronic Level Splitting, and Coherent Coupling Effects on the Pump-Probe Polarization Anisotropy
2011
Dynamical Friction Effects on the Photoisomerization of a Model Protonated Schiff Base in Solution
2011
Computational exploration of heterolytic halogen-carbon bond scission photoreactions in ruthenium polypyridyl complexes.
2011
Gas-Phase Experiments on Au(III) Photochemistry
2011
Excited-State Processes in First-Generation Phenyl-Cored Thiophene Dendrimers
2011
Dioxaborine- and Indole-Terminated Polymethines: Effects of Bridge Substitution on Absorption Spectra and Third-Order Polarizabilities
2011
Global Sensitivity Analysis of Chemical-Kinetic Reaction Mechanisms: Construction and Deconstruction of the Probability Density Function
2011
Measurement of the Fourth O-H Overtone Absorption Cross Section in Acetic Acid Using Cavity Ring-Down Spectroscopy
2011
Direct Detection of Products from the Pyrolysis of 2-Phenethyl Phenyl Ether
2011
Atmospheric Chemistry of CF3 CF=CH2 and (Z )-CF3 CF=CHF: Cl and NO3 Rate Coefficients, Cl Reaction Product Yields, and Thermochemical Calculations
2011
Overtone Spectra of 2-Mercaptoethanol and 1,2-Ethanedithiol
2010
Microhydration of Nitromethane Anions from Both a Solute and Solvent Perspective
2010
Theoretical Validation of Chemical Kinetic Mechanisms: Combustion of Methanol
2010
Vibrational Autodetachment-Intramolecular Vibrational Relaxation Translated Into Electronic Motion (vol 114, pg 4017, 2010)
2010
Cooling Enhancement of Aerosol Particles Due to Surfactant Precipitation
2010
Intramolecular Hydrogen Migration in Alkylperoxy and Hydroperoxyalkylperoxy Radicals: Accurate Treatment of Hindered Rotors
2010
D-Atom Products in Predissociation of CD2CD2OH from the 202-215 nm Photodissociation of 2-Bromoethanol
2010
Crossed-Beams and Theoretical Studies of Hyperthermal Reactions of O(P-3) with HCl
2010
Rate Coefficients for the Gas-Phase Reaction of the Hydroxyl Radical with CH2 =CHF and CH2 =CF2
2010
Vibrational Autodetachment-Intramolecular Vibrational Relaxation Translated into Electronic Motion
2010
Quartz Crystal Microbalance Studies of Al2 O3 Atomic Layer Deposition Using Trimethylaluminum and Water at 125 °C
2010
Simulations of ICI-(CO2)(n) Photodissociation: Effects of Structure, Excited State Charge Flow, and Solvent Dynamics
2010
Survey of the Reactivity of O-2(a (1)Delta(g)) with Negative Ions
2010
Toward Designed Singlet Fission: Electronic States and Photophysics of 1,3-Diphenylisobenzofuran
2010
Vibrational Symmetry Breaking of NO3 - in Aqueous Solution: NO Asymmetric Stretch Frequency Distribution and Mean Splitting
2010
Photoelectron Spectroscopy and Thermochemistry of the Peroxyformate Anion
2010
UV Absorption Spectrum of the ClO Dimer (Cl2O2) between 200 and 420 nm
2009
Optical Properties of Internally Mixed Aerosol Particles Composed of Dicarboxylic Acids and Ammonium Sulfate
2009
Preface to the Robert W. Field Festschrift
2009
Propagation and Beam Geometry Effects on Two-Dimensional Fourier Transform Spectra of Multilevel Systems
2009
Photophysical Properties of an Alkyne-Bridged Bis(zinc porphyrin)-Perylene Bis(dicarboximide) Derivative
2009
Dealkylation of Alkylbenzenes: A Significant Pathway in the Toluene, o-, m-, p-Xylene plus OH Reaction
2009
Pathways for H2 O Bend Vibrational Relaxation in Liquid Water
2009
Thermal Decomposition of Furan Generates Propargyl Radicals
2009
HCO Quantum Yields in the Photolysis of HC(O)C(O)H (Glyoxal) between 290 and 420 nm
2009
Fundamental and Overtone Vibrational Spectra of Gas-Phase Pyruvic Acid
2009
SH-Stretching Vibrational Spectra of Ethanethiol and tert-Butylthiol
2009
Experimental and Theoretical Studies of the Reaction of the OH Radical with Alkyl Sulfides: 3. Kinetics and Mechanism of the OH Initiated Oxidation of Dimethyl, Dipropyl, and Dibutyl Sulfides: Reactivity Trends in the Alkyl Sulfides and Development of a Predictive Expression for the Reaction of OH with DMS
2009
Ultrafast Energy Transfer from the Intramolecular Bending Vibration to Librations in Liquid Water
2009
Synthesis and Photophysical Properties of Donor- and Acceptor-Substituted 1,7-Bis(arylalkynyl)perylene-3,4:9,10-bis(dicarboximide)s
2009
Photoinduced Intramolecular Electron Transfer in Conjugated Perylene Bisimide-Dithienothiophene Systems: A Comparative Study of a Small Molecule and a Polymer
2009
Experimental and Theoretical Investigations of the Inelastic and Reactive Scattering Dynamics of O(P-3) Collisions with Ethane
2009
Theoretical and Experimental Studies of the Reactions between Hyperthermal O(3 P) and Graphite: Graphene-Based Direct Dynamics and Beam-Surface Scattering Approaches
2009
Depth-Dependent Dissociation of Nitric Acid at an Aqueous Surface: Car-Parrinello Molecular Dynamics
2009
Yields of β-Hydroxynitrates and Dihydroxynitrates in Aerosol Formed from OH Radical-Initiated Reactions of Linear Alkenes in the Presence of NOx
2009
Spectroscopy of Photoreactive Systems: Implications for Atmospheric Chemistry
2009
Experimental and Theoretical Study of the Atmospheric Chemistry and Global Warming Potential of SO2 F2
2008
Experimental and Theoretical Study of the OH Vibrational Spectra and Overtone Chemistry of Gas-Phase Vinylacetic Acid
2008
Ion chemistry of 1H-1,2,3-triazole. 2. Photoelectron spectrum of the iminodiazomethyl anion and collision induced dissociation of the 1,2,3-triazolide ion
2008
Base-induced decomposition of alkyl hydroperoxides in the gas phase. Part 3. Kinetics and dynamics in HO-+CH3OOH, C2H5OOH, and tert-C4H9OOH reactions
2008
CO gas sensing by ultrathin tin oxide films grown by atomic layer deposition using transmission FTIR spectroscopy
2008
Direct measurement of the angular dependence of the single-photon ionization of aligned N-2 and CO2
2008
Infrared signatures of HNO3 and NO3 - at a model aqueous surface.: A theoretical study
2008
Overtone dissociation of peroxynitric acid (HO2NO2): Absorption cross sections and photolysis products
2008
Vibrational spectroscopy of nitroalkane chains using electron autodetachment and Ar predissociation
2008
Dynamics of vibrational overtone excited pyruvic acid in the gas phase: Line broadening through hydrogen-atom chattering
2008
Charge transfer and OH vibrational frequency red shifts in nitrate-water clusters
2008
Dynamics of hyperthermal collisions of O(3 P) with CO
2008
Absolute rate coefficient determination and reaction mechanism investigation for the reaction of Cl atoms with CH2 I2 and the oxidation mechanism of CH2 I radicals
2008
Kinetic study of the reactions of Cl atoms with CF2 CH2 CH2 OH, CF3 CF2 CH2 OH, CHF2 CF2 CH2 OH, and CF3 CHFCF2 CH2 OH
2007
Crossed-beams and theoretical studies of the O(P-3) + H2O-HO2 + h reaction excitation function
2007
Theoretical study of the dissociation of nitric acid at a model aqueous surface
2007
Thermochemical studies of N-methylpyrazole and N-methylimidazole
2007
Structure of the vinyldiazomethyl anion and energetic comparison to the cyclic isomers
2007
Overtone spectroscopy of sulfonic acid derivatives
2007
General method for reducing adaptive laser pulse-shaping experiments to a single control variable.
2007
Comparison of DFT methods for molecular orbital eigenvalue calculations
2007
Elucidation of control mechanisms discovered during adaptive manipulation of [Ru(dpb)3](PF6)2 emission in the solution phase.
2007
Experimental and theoretical studies of the reaction of the OH radical with alkyl sulfides: 1. Direct observations of the formation of the OH-DMS adduct-pressure dependence of the forward rate of addition and development of a predictive expression at low temperature
2007
Excited-state charge transfer at a conical intersection: Effects of an environment
2006
On the ultrafast infrared spectroscopy of anion hydration shell hydrogen bond dynamics
2006
Thermochemical studies of pyrazolide
2006
Permeability of acetic acid through organic films at the air-aqueous interface
2006
Uptake of small oxygenated organic molecules onto ammonium nitrate under upper tropospheric conditions
2006
Experimental and theoretical investigation of vibrational overtones of glycolic acid and its hydrogen bonding interactions with water
2006
General Method for the Dimension Reduction of Adaptive Control Experiments
2006
Reaction of oleic acid particles with NO3 radicals:: Products, mechanism, and implications for radical-initiated organic aerosol oxidation
2006
Experimental and theoretical investigations of the inelastic and reactive scattering dynamics of O(3 P2
2006
Nonadiabatic trajectory studies of NaI(H(2)O)(n) photodissociation dynamics
2006
A simple picture for the rotational enhancement of the rate for the F+HCl→HF+Cl reaction:: A dynamical study using a new ab initio potential energy surface
2006
Photoelectron spectra and ion chemistry of imidazolide
2005
Electric field fluctuations drive vibrational dephasing in water
2005
Aromatic amines:: A comparison of electron-donor strengths
2005
Products and mechanism of secondary organic aerosol formation from reactions of linear alkenes with NO3 radicals
2005
Products and Mechanism of Secondary Organic Aerosol Formation from Reactions of Linear Alkenes with NO3 Radicals
2005
An infrared investigation of the (CO2 )n - clusters:: Core ion switching from both the ion and solvent perspectives
2005
Laboratory studies of butane nucleation on organic haze particles: Application to Titan's clouds
2005
Kinetic isotope effects for nonadiabatic proton transfer reactions in a polar environment. 1. Interpretation of tunneling kinetic isotopic effects
2004
Kinetic isotope effects for nonadiabatic proton transfer reactions in a polar environment. 2. Comparison with an electronically diabatic description
2004
Unimolecular dissociation of formyl radical, HCO → H plus CO, studied over 1-100 bar pressure range
2004
Uptake of acetic acid on thin ammonium nitrate films as a function of temperature and relative humidity
2004
Argon cluster-mediated trapping and vibrational spectroscopic characterization of an OH- •HCH2 • intermediate in the O•- +CH4 reaction
2004
Thermochemistry and electronic structure of the pyrrolyl radical
2004
Deuterium kinetic isotope effects in the gas-phase SN 2 reactions of solvated fluoride ions with methyl halides
2004
Use of a flowing afterglow SIFT apparatus to study the reactions of ions with organic radicals
2004
Vapor-phase vibrational spectrum of glycolic acid, CH2 OHCOOH, in the region 2000-8500 cm-1
2004
Unimolecular rearrangement of trans-FONO to FNO2 .: A possible model system for atmospheric nitrate formation
2004
Calculating cumulene/poly-yne isomerization energies
2004
The electronic structure and vibrational spectrum of trans -HNOO
2004
Kinetic study for the reactions of several hydrofluoroethers with chlorine atoms
2004
Heterogeneous reaction of gaseous nitric acid on gamma-phase iron(III) oxide
2004
Kinetics and mechanism of the reaction of the hydroxyl radical with h 8 -isoprene and d 8 -isoprene:: Isoprene absorption cross sections, rate coefficients, and the mechanism of hydroperoxyl radical production
2004
Hydrogen bond dynamics in water and ultrafast infrared spectroscopy: A theoretical study
2004
Reaction of OH with HO2 NO2 (peroxynitric acid):: Rate coefficients between 218 and 335 K and product yields at 298 K
2004
On the dissociation of aromatic radical anions in solution. 1. Formulation and application to p-cyanochlorobenzene radical anion
2003
On the dissociation of aromatic radical anions in solution. 2. Reaction path and rate constant analysis
2003
Complexes of importance to the absorption of solar radiation
2003
Kinetic isotope effects for adiabatic proton transfer reactions in a polar environment
2003
Kinetics of the removal of OH(v=1) and OD(v= 1) by HNO3 and DNO3 from 253 to 383 K
2003
Theoretical studies of the O(P-3) plus ethane reaction
2003
Infrared signatures of a water molecule attached to triatomic domains of molecular anions: Evolution of the H-bonding configuration with domain length
2003
Charged push-pull polyenes in solution: Anomalous solvatochromism and nonlinear optical properties
2003
A theoretical study of ClONO2+Cl- -> Cl-2+NO3- on ice
2003
Hyperthermal reactions of O(P-3) with alkanes: Observations of novel reaction pathways in crossed-beams and theoretical studies
2003
Absolute reaction rates of chlorine atoms with CF3CH2OH, CHF2CH2OH, and CH2FCH2OH
2003
The disilane chromophore: Photoelectron and electronic spectra of hexaalkyldisilanes and 1,(n +2)-disila[n .n .n ]propellanes
2003
Formation of alkoxyhydroperoxy aldehydes and cyclic peroxyhemiacetals from reactions of cyclic alkenes with O3 in the presence of alcohols
2003
Vibrational and electronic spectroscopy of sulfuric acid vapor
2003
Electron autodetachment from isolated nickel and copper phthalocyanine-tetrasulfonate tetraanions: Isomer specific rates
2003
Hydrogen bond dynamics in water and ultrafast infrared spectroscopy
2002
Thermochemical properties for small halogenated molecules calculated by the infinite basis extrapolation method
2002
Heat of formation of the hydroperoxyl radical HOO via negative ion studies
2002
Uptake of nitric acid on ice at tropospheric temperatures: Implications for cirrus clouds
2002
Solvatochromism and solvation dynamics of structurally related cyanine dyes
2002
Kinetics of O-2(1 Sigma(+)(g)) reaction with H-2 and an upper limit for OH production
2002
Polar solvation dynamics in the femtosecond evolution of two-dimensional Fourier transform spectra
2002
Acid dissociation of HBr on a model ice surface
2002
General trends for bulk diffusion in ice and surface diffusion on ice
2002
Effect of sodium on HCl hydrate diffusion in ice: Evidence for anion-cation trapping
2002
Evidence for low-volatility diacyl peroxides as a nucleating agent and major component of aerosol formed from reactions of O3 with cyclohexene and homologous compounds
2002
The interaction of methanol, acetone, and acetaldehyde with ice and nitric acid-doped ice: Implications for cirrus clouds
2002
A molecular theory for doubly resonant IR-UV-vis sum-frequency generation
2002
Peralkylated tetrasilanes: Conformational dependence of the photoelectron spectrum
2002
Substituent and solvent effects on the nature of the transitions of pyrenol and pyranine. Identification of an intermediate in the excited-state proton-transfer reaction
2002
Nonlinear free energy relations for adiabatic proton transfer reactions in a polar environment. I. Fixed proton donor-acceptor separation
2002
Nonlinear free energy relations for adiabatic proton transfer reactions in a polar environment. II. Inclusion of the hydrogen bond vibration
2002
The hydration of formic acid
2002
A pulsed laser photolysis-pulsed laser induced fluorescence study of the kinetics of the gas-phase reaction of OH with NO2
2001
Geometrical simplification of complex kinetic systems
2001
Primary and secondary glyoxal formation from aromatics:: Experimental evidence for the bicycloalkyl-radical pathway from benzene, toluene, and p -xylene
2001
Theoretical calculation of bond dissociation energies and enthalpies of formation for halogenated molecules
2001
Kinetics of the gas-phase reactions of alcohols, aldehydes, carboxylic acids, and water with the C13 stabilized Criegee intermediate formed from ozonolysis of 1-tetradecene
2001
Diffusion kinetics of HC1 hydrates in ice measured using infrared laser resonant desorption depth-profiling
2001
Joint experimental and theoretical characterization of the electronic structure of 4,4′-bis(N -m-tolyl-N -phenylamino)biphenyl (TPD) and substituted derivatives
2001
Is the H2OCl+ ion a viable intermediate for the hydrolysis of ClONO2 on ice surfaces?
2001
Model study of the acid-base proton-transfer reaction of the ClP•••OH2 pair in low-polarity solvents
2001
Quasi-classical trajectory studies of the insertion reactions S(D-1)+H-2, HD, and D-2
2001
Reaction of hydroxyl radical with nitric acid: Insights into its mechanism
2001
Relating state-dependent cross sections to non-Arrhenius behavior for the Cl+CH4 reaction
2001
Sources, sinks, and the distribution of OH in the lower stratosphere
2001
The NOx-HNO3 system in the lower stratosphere: Insights from in situ measurements and implications of the J(HNO3)-[OH] relationship
2001
Use of quantum methods with transition state theory: Application to H-atom metathesis reactions
2001
HBr uptake on ice:: Uptake coefficient, H2 O/HBr hydrate formation, and H2 O desorption kinetics
2001
Sequential two-photon dissociation of atmospheric water
2001
Charge flow and solvent dynamics in the photodissociation of solvated molecular ions
2000
Simultaneous kinetics and ring-down: Rate coefficients from single cavity loss temporal profiles
2000
Physicochemical properties of hydrated complexes in the Earth's atmosphere
2000
Absolute intensities for third and fourth overtone absorptions in HNO3 and H2 O2 measured by cavity ring down spectroscopy
2000
Free energetics of NaI contact and solvent-separated ion pairs in water clusters
2000
Reaction of NH (X (3)Sigma(-)) with NO in xenon matrix: Infrared detection of the HNNO intermediate
2000
Transoid, ortho, and gauche conformers of n-Si4Cl10: Raman and mid-IR matrix-isolation spectra
2000
A theoretical study of the structure and thermochemistry of 1,3-butadiene on the Ge/Si(100)-2 x 1 surface
2000
Excited-state dynamics in polar solvents of push-pull polyenes designed for nonlinear optics
2000
Molecular mechanism of HF acid ionization in water: An electronic structure - Monte Carlo study
1999
Organic peroxyl radical photolysis in the near-infrared: Effects on tropospheric chemistry
1999
Two-dimensional electronic correlation and relaxation spectra: Theory and model calculations
1999
Investigation of the heterogeneous reactivity of HCl, HBr, and HI on ice surfaces
1999
Direct absorption spectroscopy of water clusters
1999
Photoperoxidation of a diamino zinc porphyrazine to the seco-zinc porphyrazine: Suicide or murder?
1999
A theoretical study of the reaction of ClONO2 with HCl on ice
1999
Two valence bond state model for molecular nonlinear optical properties. Comparison with push-pull polyene solution measurements
1999
Reconsideration of the rate constant for the reaction of hydroxyl radicals with nitric acid
1999
Cluster ion thermodynamic properties: The liquid drop model revisited
1999
Kinetics of the reaction of OH with HI between 246 and 353 K
1999
UV photolysis of ClOOCl
1999
Atmospheric oxidation of toluene in a large-volume outdoor photoreactor:: In situ determination of ring-retaining product yields
1998
Effect of HNO3 and HCl on D2O desorption kinetics from crystalline D2O ice
1998
Antioxidant chemistry: Hypotaurine-taurine oxidation by chlorite
1998
Assessing the contribution of the lowest triplet state to the near-UV absorption spectrum of HOCl
1998
Photodissociation of I2 - (OCS)n
1998
Two valence bond state model for molecular nonlinear optical properties. Nonequilibrium solvation formulation
1998
Properties of diazocarbene [CNN] and the diazomethyl radical [HCNN] via ion chemistry and spectroscopy
1998
New and surprising experimental results from the oxidation of sulfinic and sulfonic acids
1998
Multiquantum vibrational deactivation of N-2(+)(upsilon) by collisions with N-2, and O-2 at thermal energies
1998
Condensed-phase products in heterogeneous reactions: N2O5, ClONO2, and HNO3 reacting on ice films at 185 K
1998
Absolute intensities of nitric acid overtones
1998
Red edge photophysics of ethanolic rhodamine 101 and the observation of laser cooling in the condensed phase
1998
Trajectory study of photodissociation dynamics in the NaI(H2O) cluster system
1998
Ab initio study of nitromethane deprotonation by (OH)(-)center dot nH(2)O clusters
1998
Theoretical Studies of Steric Effects on Intraligand Electron Delocalization: Implications for the Temporal Evolution of MLCT Excited States
1998
Rotational relaxation in supercritical carbon dioxide revisited: A study of solute-induced local density augmentation
1998
Ab initio model study of the mechanism of chlorine nitrate hydrolysis on ice
1998
Surface sensitive studies of the reactive uptake of chlorine nitrate on ice
1997
A kinetic and product study of the hydrolysis of ClONO2 on type Ia polar stratospheric cloud materials at 185 K
1997
Direct measurement of the rate coefficient for the CH2=C(CH3)C(O)O-2+NO reaction using chemical ionization mass spectrometry
1997
Photodissociation, recombination, and electron transfer in cluster ions: A nonadiabatic molecular dynamics study of I-2(-)(CO2)(n)
1997
Effects of thermal roughening on the angular distributions of trapping and scattering in gas-liquid collisions
1997
Inelastic scattering dynamics of hyperthermal fluorine atoms on a fluorinated silicon surface
1997
Interaction of HCl with ice: Investigation of the predicted trihydrate, hexahydrate, and monolayer regimes
1997
Conformational effects in photoelectron spectra of tetrasilanes
1997
Cubic-grid gaussian basis sets for electron-scattering calculations .6. Applications to H-2, H2O, and CH4
1997
Crystallization kinetics of HNO3/H2O films representative of polar stratospheric clouds
1997
Research
keywords
0307 Theoretical and Computational Chemistry, 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics, 0306 Physical Chemistry (incl. Structural)
