The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory | CU Experts

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Influence of Metal Identity in Bipyridine-Based Metal-4N Complexes With Formate. 2023
Acetonyl Peroxy and Hydroperoxy Self- and Cross-Reactions: Temperature-Dependent Kinetic Parameters, Branching Fractions, and Chaperone Effects. 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 alpha-Hydroxyacids at the Water-Air Interface 2022
Delayed Luminescence in 2-Methyl-5-(penta(9-carbazolyl)phenyl)-1,3,4-oxadiazole Derivatives 2022
Chemistry of Secondary Organic Aerosol Formation from Reactions of Monoterpenes with OH Radicals in the Presence of NOx 2022
Secondary Organic Aerosol Mass Yields from NO3 Oxidation of alpha-Pinene and Delta-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-ClC6H4CF3) 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 O-16(P-3) with (NO)-N-15-O-18 2022
Gas- and Particle-Phase Products and Their Mechanisms of Formation from the Reaction of Delta-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(P-3, D-1) + 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
Autobiography of Josef Michl 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 N-2 - N System 2020
Highly Conjugated, Fused-Ring, Quadrupolar Organic Chromophores with Large Two-Photon Absorption Cross-Sections in the Near-Infrared 2020
Heterogeneous Chemistry of CaCO3 Aerosols with HNO3 and HCl 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
Solubility and Activity Coefficients of Atmospheric Surfactants in Aqueous Solution Evaluated Using COSMOtherm 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
Photoelectron Spectroscopy of the Aminomethoxide Anion, H2C(NH2)O- 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
Conformational Preference Determined by C-H center dot center dot center dot pi Interaction of an O-H center dot center dot center dot O Hydrogen-Bonded Binary Complex of p-Fluorophenol with 2,5-Dihydrofuran: A Laser-Induced Fluorescence Spectroscopy Study 2018
Infrared Photodissociation Spectra of [Sn(CO2)(n)](-) Cluster Ions 2018
Identification and Quantitation of Aerosol Products of the Reaction of beta-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
p-Carborane Conjugation in Radical Anions of Cage-Cage and Cage-Phenyl Compounds 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
Singlet Fission and Excimer Formation in Disordered Solids of Alkyl-Substituted 1,3-Diphenylisobenzofurans 2017
Atmospheric Simulation Chamber Studies of the Gas-Phase Photolysis of Pyruvic Acid 2017
pH Dependence of the Aqueous Photochemistry of alpha-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
IR Spectra of n-Bu4M (M = Si, Ge, Sn, Pb), n-BuAuPPh3-d(15), and "n-Bu" on a Gold Surface 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 O-16(P-3)+(OO)-O-18-O-18((3)Sigma(-)(g)) -> (OO)-O-6-O-18((3)Sigma(-)(g))+O-18(P-3) at Hyperthermal Energies 2016
Solution-Phase Singlet Fission in a Structurally Well-Defined Norbornyl-Bridged Tetracene Dimer 2016
Electronic Spectra of the Tetraphenylcyclobutadienecyclopentadienylnickel(II) Cation and Radical 2016
Excitation Localization/Delocalization Isomerism in a Strongly Coupled Covalent Dimer of 1,3-Diphenylisobenzofuran 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-CH2OH), and Glyoxal in a Heated Microreactor 2016
Photoelectron Spectroscopy of cis-Nitrous Acid Anion (cis-HONO-) 2016
Observational Constraints on the Oxidation of NOx in the Upper Troposphere 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
Photo-oxidation of Acetone to Formic Acid in Synthetic Air and Its Atmospheric Implication 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
Chemical Compositions of Black Carbon Particle Cores and Coatings via Soot Particle Aerosol Mass Spectrometry with Photoionization and Electron Ionization 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
Recent Trends in Global Emissions of Hydrochlorofluorocarbons and Hydrofluorocarbons: Reflecting on the 2007 Adjustments to the Montreal Protocol 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 center dot A Kinetic and Product Study 2015
Changes to the Chemical Composition of Soot from Heterogeneous Oxidation Reactions 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
From Ordinary to Blue Emission in Peralkylated n-Oligosilanes: The Calculated Structure of Delocalized and Localized Singlet Excitons 2014
Structural Diversity of Copper-CO2 Complexes: Infrared Spectra and Structures of [Cu(CO2)(n)](-) Clusters 2014
Synthesis, electrochemical characterization, and photophysical studies of structurally tuned aryl-substituted terpyridyl ruthenium(II) complexes. 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 C-8-C-16 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 C-8-C-14 n-Alkanes with OH Radicals in the Presence of NOx: Measured Yields with Essential Corrections for Gas-Wall Partitioning 2014
Photochemical Kinetics of Pyruvic Acid in Aqueous Solution 2014
The alpha-Effect in Gas-Phase S(N)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
Dynamics of Small, Ultraviolet-Excited ICN- Cluster Anions 2013
H2O 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
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 C2H6, C2H4, and C2H2 at High Temperatures 2013
Intramolecular Interactions in 2-Aminoethanol and 3-Aminopropanol 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
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
Fifth Stereoactive Orbital on Silicon: Relaxation of the Lowest Singlet Excited State of Octamethyltrisilane 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 Photooxidation of Dodecane: Evolution of Multigeneration Gas-Phase Chemistry and Aerosol Composition 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
Photoelectron Spectroscopy of Anilinide and Acidity of Aniline 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(P-3) + CO2 Collisions at Hyperthermal Energies: Dynamics of Nonreactive Scattering, Oxygen Isotope Exchange, and Oxygen-Atom Abstraction 2012
Spectroscopy and Fragmentation of Undercoordinated Bromoiridates 2011
Electronic and Vibrational Transition Moment Directions in 7-Dimethylamino-3-methyl-N-methyl-d(3)-4-phenylethynylcarbostyril 2011
Crossed-Beams Studies of the Dynamics of the H-Atom Abstraction Reaction, O(P-3) + 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
Gas-Phase Experiments on Au(III) Photochemistry 2011
Computational exploration of heterolytic halogen-carbon bond scission photoreactions in ruthenium polypyridyl complexes. 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
Photoelectron Spectroscopic Study of the Oxyallyl Diradical 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 CF3CF=CH2 and (Z)-CF3CF=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
Autobiography of W. Carl Lineberger 2010
Quartz Crystal Microbalance Studies of Al2O3 Atomic Layer Deposition Using Trimethylaluminum and Water at 125 degrees 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
Comment on "A New Proposal for the Ground State of the FeO- Cluster in the Gas Phase and for the Assignment of Its Photoelectron Spectra" 2009
Dealkylation of Alkylbenzenes: A Significant Pathway in the Toluene, o-, m-, p-Xylene plus OH Reaction 2009
Pathways for H2O 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(P-3) 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 beta-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
Interpretation of the Electronic Spectra of Four Disilanes 2008
Experimental and Theoretical Study of the Atmospheric Chemistry and Global Warming Potential of SO2F2 2008
Computational Study of the Reaction of CH2((XB1)-B-3) with CH3OH 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 CH2I2 and the oxidation mechanism of CH2I radicals 2008
Angular distributions for vibrationally inelastic nonresonant scattering of electrons by molecules 2007
Kinetic study of the reactions of Cl atoms with CF2CH2CH2OH, CF3CF2CH2OH, CHF2CF2CH2OH, and CF3CHFCF2CH2OH 2007
Gauge-Origin-Independent Coupled Cluster Singles and Doubles Calculation of Magnetic Circular Dichroism of Azabenzenes and Phosphabenzene Using London Orbitals 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
Spectroscopic characterization of the isolated SF6- and C4F8- anions: Observation of very long harmonic progressions in symmetric deformation modes upon photodetachment 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(P-3)+D-2 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
One-electron reduction of an "extended viologen" p-phenylene-bis-4,4 '-(1-aryl-2,6-diphenylpyridinium) dication 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
Photoelectron spectroscopy of AuO- and AuS- 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-center dot HCH2 center dot intermediate in the O center dot-+CH4 reaction 2004
Thermochemistry and electronic structure of the pyrrolyl radical 2004
Deuterium kinetic isotope effects in the gas-phase S(N)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, CH2OHCOOH, 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
Magnetic circular dichroism of nonaromatic cyclic pi-electron systems. 5. Biphenylene and its aza analogues 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 HO2NO2 (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
The only stable state of O-2(-) is the X (2)Pi(g) ground state and it (still!) has an adiabatic electron detachment energy of 0.45 eV 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
The transoid, ortho, and gauche conformers of decamethyl-n-tetrasilane, n-Si4Me10: Electronic transitions in the multistate complete active space second-order perturbation theory description 2003
Absolute reaction rates of chlorine atoms with CF3CH2OH, CHF2CH2OH, and CH2FCH2OH 2003
Charge hopping in molecular wires as a sequence of electron-transfer reactions 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 O-3 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
Conformational effects on the ultraviolet absorption spectrum of n-tetrasilane: Multistate complete active space second-order perturbation theory treatment 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
A possible reinterpretation of the photoelectron spectra of [CCl2](-center dot), [CBr2](-center dot), and [CI2](-center dot): A role for quartet isodihalocarbene or dihalocarbene radical anions? 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 O-3 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
Naphthyl radical: Negative ion photoelectron spectroscopy, Franck-Condon simulation, and thermochemistry 2001
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
UV, MCD, and LD spectra of a conformationally constrained ortho-tetrasilane: Support for the avoided crossing model of conformational effects on excited states 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 center dot center dot center dot 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
Establishing the dependence of [HO2]/[OH]] on temperature, halogen loading, O-3, and NOx based on in situ measurements from the NASA ER-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, H2O/HBr hydrate formation, and H2O desorption kinetics 2001
Sequential two-photon dissociation of atmospheric water 2001
Charge flow and solvent dynamics in the photodissociation of solvated molecular ions 2000
Electronic excitation in a saturated chain: An MS-CASPT2 treatment of the anti conformer of n-tetrasilane 2000
MCD of nonaromatic cyclic pi-electron systems. 3. The perimeter model for low-symmetry "unaromatic" and "ambiaromatic" molecules derived from 4N-electron [n]annulenes 2000
MCD of nonaromatic cyclic pi-electron systems. 4. Explicit relations between molecular structure and spectra 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 H2O2 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
Conformers of n-Si6Me14: Ab initio, molecular mechanics, and additive increment methods 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
Ultraviolet photoelectron spectroscopy of o-, m-, and p-halobenzyl anions 1999
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
Photodissociation dynamics of gas-phase BrICl- and IBr2- anions 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
Singlet-triplet splittings in CX2 (X = F, Cl, Br, I) dihalocarbenes via negative ion photoelectron spectroscopy 1999
An experimental study of the low-lying electronic states of WO2 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
Conformers of n-Si5Me12: A comparison of ab initio and molecular mechanics methods 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 I-2(-)(OCS)(n) cluster ions: Structural implications 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
Spin-orbit coupling in biradicals. 2. Ab initio methodology and application to 1,1-biradicals: Carbene and silylene 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
Electronic structure of (CS(2))(2)(-) 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
Femtosecond dynamics of linear Ag-3 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
An experimental and computational study of the electron affinity of boron oxide 1997
Photoelectron spectroscopy of the NCN- and HNCN- ions 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

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The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory Journal

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