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Journal of Physical Chemistry A - Aktuelle Forschungsartikel

Aktuelle Forschungsartikel: Physikalische Chemie

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Hier aufgeführte Forschungsartikel:

Journal of Physical Chemistry A - Herausgeber: American Chemical Society, ACS

Themen: Dynamik, Kinetik, Umweltchemie, Spektroskopie, Struktur und Theorie. Die Zeitschrift veröffentlicht Studien über Dynamik, Cluster und angeregte Zustände, Kinetik und Spektroskopie; atmosphärische, ökologische und grüne Chemie und molekulare Struktur, Quantenchemie und allgemeine Theorie.

Wissenschaftliche Fachartikel:

(H2O)20 Water Clusters at Finite Temperatures

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4003092

Posted on 19 June 2013 | 5:24 pm

Langevin Equation Path Integral Ground State

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4015178

Posted on 19 June 2013 | 2:58 pm

Dissociation of the Fluorine Molecule

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403387n

Posted on 19 June 2013 | 2:37 pm

Density Functional Calculations of the Structural and Electronic Properties of (Y2O3)n0,±1 Clusters with n = 1–10

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The Journal of Physical Chemistry A

DOI: 10.1021/jp404225k

Posted on 19 June 2013 | 12:18 pm

Modulated Fluorophore Signal Recovery Buried within Tissue Mimicking Phantoms

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312071n

Posted on 19 June 2013 | 12:17 pm

Correlation among the Gas-Phase, Solution, and Solid-Phase Geometrical and NMR Parameters of Dative Bonds in the Pentacoordinate Silicon Compounds. 1-Substituted Silatranes

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4035216

Posted on 18 June 2013 | 9:43 pm

Electronic Spectroscopy of Carbon Chains and Rings of Astrophysical Interest

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401833m

Posted on 18 June 2013 | 7:45 pm

Photoinduced Proton Coupled Electron Transfer in 2-(2?-Hydroxyphenyl)-Benzothiazole

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403342w

Posted on 18 June 2013 | 4:45 pm

Bonded Excimer Formation in ?-Stacked 9-Methyladenine Dimers

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4033194

Posted on 18 June 2013 | 4:45 pm

Analysis of the Gas Phase Reactivity of Chlorosilanes

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403529x

Posted on 18 June 2013 | 1:04 pm

Electron Spin Polarization Transfer from Photogenerated Spin-Correlated Radical Pairs to a Stable Radical Observer Spin

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4045012

Posted on 18 June 2013 | 1:04 pm

Peierls Stress of Dislocations in Molecular Crystal Cyclotrimethylene Trinitramine

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401368t

Posted on 18 June 2013 | 1:04 pm

Improved Phase-Modulated Homonuclear Dipolar Decoupling for Solid-State NMR Spectroscopy from Symmetry Considerations

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4038733

Posted on 18 June 2013 | 6:50 am

Toward an Understanding of the Hydrogenation Reaction of MO2 Gas-Phase Clusters (M = Ti, Zr, and Hf)

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4033589

Posted on 18 June 2013 | 6:02 am

Oxidation of Gold Clusters by Thiols

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403633a

Posted on 14 June 2013 | 9:57 pm

Metal Ion Complexes with HisGly: Comparison with PhePhe and PheGly

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4021917

Posted on 14 June 2013 | 8:46 pm

Sub-Doppler Spectroscopy of the trans-HOCO Radical in the OH Stretching Mode

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403386d

Posted on 14 June 2013 | 8:18 pm

Molecular Dynamics Simulation and Characterization of Graphene–Cellulose Nanocomposites

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402814t

Posted on 14 June 2013 | 7:57 pm

Time-Resolved EPR Study of Singlet Oxygen in the Gas Phase

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403648d

Posted on 14 June 2013 | 5:42 pm

Study of Nonadiabatic Effects in Low-Lying Electronic States of HCNH with Implication in Its Dissociation to HCN and HNC

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403068v

Posted on 14 June 2013 | 4:27 pm

Spectroscopic Studies of the Phase Transition from the Mott Insulator State to the Charge-Ordering State of ?-(ET)4[M(CN)6][N(C2H5)4]·2H2O (M = CoIII and FeIII) Salts

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402027x

Posted on 14 June 2013 | 4:00 pm

The Effect of Explicit Solvent on Photodegradation of Decabromodiphenyl Ether in Toluene: Insights from Theoretical Study

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403958g

Posted on 14 June 2013 | 2:26 pm

Conformational Transformation in Squaric Acid Induced by Near-IR Laser Light

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402128g

Posted on 13 June 2013 | 10:13 pm

Structure and Bonding in Ionized Water Clusters

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The Journal of Physical Chemistry A

DOI: 10.1021/jp405052g

Posted on 13 June 2013 | 9:19 pm

High Pressure–High Temperature Polymorphism and Decomposition of Pentaerythritol Tetranitrate (PETN)

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The Journal of Physical Chemistry A

DOI: 10.1021/jp404283a

Posted on 13 June 2013 | 9:03 pm

Threshold Photoionization of Fluorenyl, Benzhydryl, Diphenylmethylene, and Their Dimers

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403158z

Posted on 13 June 2013 | 5:13 pm

Crossed-Beam Slice Imaging of Cl Reaction Dynamics with Butene Isomers

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403030s

Posted on 13 June 2013 | 5:13 pm

Quantum Dynamics Study of Photoexcited Aniline

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401116c

Posted on 13 June 2013 | 3:02 pm

Argon-Induced Pressure Broadening, Shifting, and Narrowing in the CN A2?–X2?+ (1–0) Band

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4030359

Posted on 11 June 2013 | 10:10 pm

Reaction Rate and Isomer-Specific Product Branching Ratios of C2H + C4H8: 1-Butene, cis-2-Butene, trans-2-Butene, and Isobutene at 79 K

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403637t

Posted on 11 June 2013 | 8:54 pm

State-Resolved Reactivity of Methane (?2 + ?4) on Ni(111)

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400571v

Posted on 11 June 2013 | 7:06 pm

Cavity Ringdown Spectroscopy of the Hydroxy-Methyl-Peroxy Radical

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400390y

Posted on 11 June 2013 | 2:20 pm

Reaction Kinetics of Hydrogen Abstraction Reactions by Hydroperoxyl Radical from 2-Methyltetrahydrofuran and 2,5-Dimethyltetrahydrofuran

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402801c

Posted on 11 June 2013 | 6:32 am

Theoretical Analysis of the Influence of Chelate-Ring Size and Vicinal Effects on Electronic Circular Dichroism Spectra of Cobalt(III) EDDA-Type Complexes

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403145h

Posted on 10 June 2013 | 8:53 pm

Determination of Proton Affinities and Acidity Constants of Sugars

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403355e

Posted on 10 June 2013 | 7:22 pm

Ab Initio Path Integral Simulations for the Fluoride Ion–Water Clusters: Competitive Nuclear Quantum Effect Between F––Water and Water–Water Hydrogen Bonds

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403295h

Posted on 10 June 2013 | 7:07 pm

Stereodynamics of the Photodissociation of Nitromethane at 193 nm: Unravelling the Dissociation Mechanism

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403272x

Posted on 10 June 2013 | 5:30 pm

Connection of DFT Molecular Orbital Eigenvalues with the Observable Oxidation Potentials/Oxidation Energies

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312470k

Posted on 10 June 2013 | 5:15 pm

Mechanisms and Risk Assessments on the N-Nitration of N-Acetylhexahydro-s-triazines: Understanding the Preparation of RDX (2)

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4012203

Posted on 10 June 2013 | 4:58 pm

Resonant States of the H3– Molecule and Its Isotopologues D2H– and H2D–

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4000279

Posted on 7 June 2013 | 10:29 pm

Correction to “High-Accuracy Theoretical Thermochemistry of Atmospherically Important Sulfur-Containing Molecules”

The Journal of Physical Chemistry A

DOI: 10.1021/jp405361p

Posted on 7 June 2013 | 10:29 pm

OH Radical-Initiated Chemistry of Isoprene in Aqueous Media. Atmospheric Implications

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4026267

Posted on 7 June 2013 | 9:24 pm

Evolution of Electric Dipole (Hyper)polarizabilities of ?-Strand Polyglycine Single Chains: An ab Initio and DFT Theoretical Study

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403155q

Posted on 7 June 2013 | 8:35 pm

Theoretical and Experimental Studies of Circular Dichroism of Mono- and Diazonia[6]helicenes

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403426w

Posted on 7 June 2013 | 4:39 pm

Sub-Doppler Electronic Spectra of Benzene–(H2)n Complexes

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312754v

Posted on 7 June 2013 | 3:56 pm

Frequency Dependence of Vibrational Energy Relaxation and Spectral Diffusion of the N–H Stretching Band of Pyrrole–Base Complexes in Solution

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401461k

Posted on 7 June 2013 | 3:53 pm

C–O Bond Cleavage of Dimethyl Ether by Transition Metal Ions: A Systematic Study on Catalytic Properties of Metals and Performance of DFT Functionals

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312690e

Posted on 7 June 2013 | 6:45 am

Role of Vibrational and Translational Energy in the OH + NH3 Reaction: A Quasi-Classical Trajectory Study

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403571y

Posted on 7 June 2013 | 6:31 am

Quantum Dynamical Calculation of Bound Rovibrational States of HO2 up to Largest Possible Total Angular Momentum, J ? 130

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401154m

Posted on 7 June 2013 | 6:27 am

Microwave Spectrum, Conformational Properties, and Dipole Moment of Cyclopropylmethyl Isocyanide (C3H5CH2NC)

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403374k

Posted on 6 June 2013 | 9:34 pm

On the Calculation of Resonances in Pre-Born–Oppenheimer Molecular Structure Theory

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4010696

Posted on 6 June 2013 | 8:37 pm

Ortho/Para Ratio of H2O+ Toward Sagittarius B2(M) Revisited

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312364c

Posted on 6 June 2013 | 12:16 pm

Bridging Gold in Electron-Deficient Al2Aun0/– and BAlAun0/– (n = 1–3) Clusters

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4026656

Posted on 6 June 2013 | 6:34 am

Fragmentation of Allylmethylsulfide by Chemical Ionization: Dependence on Humidity and Inhibiting Role of Water

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4015806

Posted on 6 June 2013 | 6:33 am

Gas Phase Measurements of the Stabilization and Solvation of Metal Dications in Clusters of Ammonia and Methanol

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4014064

Posted on 5 June 2013 | 10:00 pm

Novel Two-Dimensional Tetragonal Monolayer: Metal–TCNQ Networks

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402637f

Posted on 5 June 2013 | 9:44 pm

Quantum Manifestation of Roaming in H + MgH ? Mg + H2: The Birth of Roaming Resonances

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4049988

Posted on 5 June 2013 | 8:29 pm

The Competitive O–H versus C–H Bond Activation of Ethanol and Methanol by VO2+ in Gas Phase: A DFT Study

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4021454

Posted on 5 June 2013 | 7:29 pm

Nucleophilic and Electrophilic Reactions of Polyynes Catalyzed by an Electric Field: Toward Barcoding of Carbon Nanotubes Like Long Homogeneous Substrates

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402758u

Posted on 5 June 2013 | 7:04 pm

Molecular Energetics of Alkyl Pyrrolecarboxylates: Calorimetric and Computational Study

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4032628

Posted on 5 June 2013 | 3:02 pm

Photodissociation Structural Dynamics of TrirutheniumDodecacarbonyl Investigated by X-ray Transient Absorption Spectroscopy

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312663q

Posted on 5 June 2013 | 3:02 pm

Theoretical Studies on Gas-Phase Reactions of Sulfuric Acid Catalyzed Hydrolysis of Formaldehyde and Formaldehyde with Sulfuric Acid and H2SO4···H2O Complex

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312844z

Posted on 5 June 2013 | 6:57 am

Hydration of Barium Monohydroxide in (H2O)1–3 Clusters: Theory and Experiment

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312678s

Posted on 5 June 2013 | 6:50 am

Probing the Electronic Structures and Relative Stabilities of Monomagnesium Oxide Clusters MgOx– and MgOx (x = 1–4): A Combined Photoelectron Imaging and Theoretical Investigation

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403134g

Posted on 4 June 2013 | 10:03 pm

An Efficient Indirect Mechanism for the Ultrafast Intersystem Crossing in Copper Porphyrins

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4008015

Posted on 4 June 2013 | 8:38 pm

Quantitative Orientation Analysis by Sum Frequency Generation in the Presence of Near-Resonant Background Signal: Acetonitrile on Rutile TiO2 (110)

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401019p

Posted on 4 June 2013 | 12:16 pm

A Combined Crossed Beam and Ab Initio Investigation of the Gas Phase Reaction of Dicarbon Molecules (C2; X1?g+/a3?u) with Propene (C3H6; X1A?): Identification of the Resonantly Stabilized Free Radicals 1- and 3-Vinylpropargyl

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402700j

Posted on 4 June 2013 | 12:15 pm

Taming the Electronic Structure of Lead and Eka-lead (Flerovium) by the Relativistic Coupled Cluster Method

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402376b

Posted on 3 June 2013 | 4:33 pm

Molecular Relativistic Corrections Determined in the Framework Where the Born–Oppenheimer Approximation is Not Assumed

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4020492

Posted on 31 May 2013 | 7:20 pm

2D IR Spectroscopy using Four-Wave Mixing, Pulse Shaping, and IR Upconversion: A Quantitative Comparison

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312817t

Posted on 30 May 2013 | 4:54 pm

Rattling Motion of Alkali Metal Ions through the Cavities of Model Compounds of Graphyne and Graphdiyne

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402896v

Posted on 30 May 2013 | 12:49 pm

Dissociative Recombination of CH4+

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400353x

Posted on 29 May 2013 | 8:02 pm

Tensor Decomposition and Vibrational Coupled Cluster Theory

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401153q

Posted on 29 May 2013 | 4:18 pm

Determining In Situ Protein Conformation and Orientation from the Amide-I Sum-Frequency Generation Spectrum: Theory and Experiment

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401159r

Posted on 29 May 2013 | 3:23 pm

Millimeter-Wave Spectroscopy of S2Cl2: A Candidate Molecule for Measuring Ortho–Para Transition

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400632g

Posted on 29 May 2013 | 2:10 pm

Infrared Spectroscopy and Phase Behavior of n-Butane Aerosols and Thin Films at Cryogenic Temperatures

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402483m

Posted on 29 May 2013 | 1:49 pm

Vibrational Perturbations of W(CO)6 Trapped in a Molecular Lattice Probed by Linear and Nonlinear Spectroscopy

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401498e

Posted on 29 May 2013 | 12:59 pm

Vibrational Spectroscopy of Bisulfate/Sulfuric Acid/Water Clusters: Structure, Stability, and Infrared Multiple-Photon Dissociation Intensities

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400154v

Posted on 29 May 2013 | 12:59 pm

Orthogonality Constrained Density Functional Theory for Electronic Excited States

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401323d

Posted on 28 May 2013 | 10:25 pm

Understanding the Site Selectivity in Small-Sized Neutral and Charged Aln (4 ? n ? 7) Clusters Using Density Functional Theory Based Reactivity Descriptors: A Validation Study on Water Molecule Adsorption

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403109s

Posted on 28 May 2013 | 10:02 pm

Energetics and Electronic Structure of Encapsulated Graphene Nanoribbons in Carbon Nanotube

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4025359

Posted on 28 May 2013 | 9:54 pm

Reactive Scattering for Different Isotopologues of the H3– System: Comparison of Different Potential Energy Surfaces

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401608s

Posted on 28 May 2013 | 9:48 pm

High-Multiplicity Natural Orbitals in Multireference Configuration Interaction for Excited State Potential Energy Surfaces

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401444c

Posted on 28 May 2013 | 9:48 pm

H3+ Spectroscopy and the Ionization Rate of Molecular Hydrogen in the Central Few Parsecs of the Galaxy

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400017s

Posted on 28 May 2013 | 9:47 pm

Salty Glycerol versus Salty Water Surface Organization: Bromide and Iodide Surface Propensities

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4020228

Posted on 28 May 2013 | 4:54 pm

Organic Synthesis in the Interstellar Medium by Low-Energy Carbon Irradiation

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312342v

Posted on 28 May 2013 | 4:16 pm

Three-Body Nonadditive Potential for Argon with Estimated Uncertainties and Third Virial Coefficient

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4018579

Posted on 28 May 2013 | 3:57 pm

Absolute Measurement of Femtosecond Pump–Probe Signal Strength

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4019662

Posted on 28 May 2013 | 3:27 pm

Exciton Annihilation and Dissociation Dynamics in Group II–V Cd3P2 Quantum Dots

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402511m

Posted on 24 May 2013 | 10:19 pm

Charge Transfer and Blue Shifting of Vibrational Frequencies in a Hydrogen Bond Acceptor

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401642b

Posted on 24 May 2013 | 10:19 pm

On the Photodetachment from the Green Fluorescent Protein Chromophore

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4028904

Posted on 24 May 2013 | 3:49 pm

pH Effects on Molecular Adsorption and Solvation of p-Nitrophenol at Silica/Aqueous Interfaces

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400482v

Posted on 24 May 2013 | 12:55 pm

Static Electric Dipole Polarizabilities of Tri- and Tetravalent U, Np, and Pu Ions

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403078j

Posted on 24 May 2013 | 12:55 pm

Numerical Implementation and Test of the Modified Variational Multiconfigurational Gaussian Method for High-Dimensional Quantum Dynamics

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The Journal of Physical Chemistry A

DOI: 10.1021/jp310976d

Posted on 23 May 2013 | 3:07 pm

Selective Enhancements in 2D Fourier Transform Optical Spectroscopy with Tailored Pulse Shapes

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401150d

Posted on 23 May 2013 | 2:40 pm

A Crossed Molecular Beam and Ab-Initio Investigation of the Reaction of Boron Monoxide (BO; X2?+) with Methylacetylene (CH3CCH; X1A1): Competing Atomic Hydrogen and Methyl Loss Pathways

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402743y

Posted on 22 May 2013 | 10:29 pm

Alloy Formation and Chemisorption at Zn/Pt(111) Bimetallic Surfaces Using Alkali ISS, XPD, and TPD

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4006668

Posted on 22 May 2013 | 10:28 pm

Ortho-to-Para Ratio in Interstellar Water on the Sightline toward Sagittarius B2(N)

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312333n

Posted on 22 May 2013 | 10:15 pm

74 MHz Nonthermal Emission from Molecular Clouds: Evidence for a Cosmic Ray Dominated Region at the Galactic Center

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The Journal of Physical Chemistry A

DOI: 10.1021/jp311240h

Posted on 22 May 2013 | 7:54 pm

CH2D+, the Search for the Holy Grail

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400119a

Posted on 22 May 2013 | 1:45 pm

New Analysis of the ?3 and ?4 Bands of HNO3 in the 7.6 ?m Region

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401979v

Posted on 21 May 2013 | 3:46 pm

Eigenstates of Thiophosgene Near the Dissociation Threshold: Deviations From Ergodicity

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4033386

Posted on 21 May 2013 | 12:34 pm

Interplay Between Nonadiabatic Dynamics and Frenkel Exciton Transfer in Molecular Aggregates: Formulation and Application to a Perylene Bismide Model

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402587p

Posted on 21 May 2013 | 12:33 pm

Simple Method to Enhance the Photostability of the Fluorescence Reporter R6G for Prolonged Single-Molecule Studies

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4003643

Posted on 21 May 2013 | 12:32 pm

Shock Hugoniot Equations of State for Binary Ideal (Toluene/Fluorobenzene) and Nonideal (Ethanol/Water) Liquid Mixtures

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400310k

Posted on 21 May 2013 | 12:32 pm

Isotopic Spectra of the Hydroxyl Radical

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400923z

Posted on 20 May 2013 | 5:32 pm

Quantum Stochastic Dynamics in the Presence of a Time-Periodic Rapidly Oscillating Potential: Nonadiabatic Escape Rate

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402565y

Posted on 20 May 2013 | 2:28 pm

Raman Second Hyperpolarizability Determination Using Computational Raman Activities and a Comparison with Experiments

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400447a

Posted on 17 May 2013 | 10:10 pm

Early Time Excited-State Structural Evolution of Pyranine in Methanol Revealed by Femtosecond Stimulated Raman Spectroscopy

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312351r

Posted on 17 May 2013 | 9:20 pm

Multipass Millimeter/Submillimeter Spectrometer to Probe Dissociative Reaction Dynamics

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3122402

Posted on 16 May 2013 | 9:58 pm

Prebiotic Chemistry within a Simple Impacting Icy Mixture

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402976n

Posted on 16 May 2013 | 9:27 pm

Spectral-to-Temporal Amplitude Mapping Polarization Spectroscopy of Rotational Transients

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402135t

Posted on 16 May 2013 | 8:19 pm

Spectroscopic Characterization of B/KNO3 Diode-Laser Induced Combustion

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402820f

Posted on 16 May 2013 | 5:30 pm

Carbon Dioxide Clathrate Hydrates: Selective Role of Intermolecular Interactions and Action of the SDS Catalyst

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3126158

Posted on 16 May 2013 | 5:14 pm

Interfacial Charge Separation and Recombination in InP and Quasi-Type II InP/CdS Core/Shell Quantum Dot-Molecular Acceptor Complexes

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402425w

Posted on 16 May 2013 | 6:14 am

Base-Specific Ionization of Deprotonated Nucleotides by Resonance Enhanced Two-Photon Detachment

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4041315

Posted on 15 May 2013 | 3:05 pm

Molecular Dynamics Simulation and Computational Two-Dimensional Infrared Spectroscopic Study of Model Amyloid ?-Peptide Oligomers

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403748z

Posted on 14 May 2013 | 8:51 pm

NH3 as a Strong H-Bond Donor in Singly- and Doubly-Bridged Ammonia Solvent Clusters: 2-Pyridone·(NH3)n, n = 1–3

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401786f

Posted on 14 May 2013 | 8:14 pm

How Fissors Works: Observing Vibrationally Adiabatic Conformational Change through Femtosecond Stimulated Raman Spectroscopy

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312878t

Posted on 14 May 2013 | 2:44 pm

High-Resolution Spectroscopy of CH2D+ in a Cold 22-Pole Ion Trap

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400258e

Posted on 13 May 2013 | 10:24 pm

Vibrational Excitation and Product Branching Ratios in Dissociation of the Isotopologs of H3O: Experiment and Theory

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4010949

Posted on 13 May 2013 | 3:13 pm

Hot Band Spectroscopy of the Formyl Cation, H12C16O+

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312879f

Posted on 13 May 2013 | 6:30 am

Toward Spin–Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401438x

Posted on 10 May 2013 | 10:23 pm

Two-Color Two-Dimensional Electronic Spectroscopy Using Dual Acousto-Optic Pulse Shapers for Complete Amplitude, Phase, and Polarization Control of Femtosecond Laser Pulses

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400603r

Posted on 10 May 2013 | 8:45 pm

High-Level ab Initio Investigations on Structures and Energetics of N2O Clusters

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402649y

Posted on 10 May 2013 | 5:09 pm

Investigation of the Structure and Spectroscopy of H5+ Using Diffusion Monte Carlo

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4014652

Posted on 10 May 2013 | 4:43 pm

High-Accuracy Estimates for the Vinylidene-Acetylene Isomerization Energy and the Ground State Rotational Constants of :C?CH2

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400035a

Posted on 10 May 2013 | 6:28 am

Variational Calculation of Highly Excited Rovibrational Energy Levels of H2O2

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401216g

Posted on 9 May 2013 | 5:15 pm

Dissociative Chemisorption of Methane on Pt(110)-(1×2): Effects of Lattice Motion on Reactions at Step Edges

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402987w

Posted on 9 May 2013 | 4:42 pm

Formation of HCN+ in Heterogeneous Reactions of N2+ and N+ with Surface Hydrocarbons

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312307a

Posted on 9 May 2013 | 6:36 am

Quantum Dynamics Study of the F + CH4 ? HF + CH3 Reaction on an Ab Initio Potential Energy Surface

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4005778

Posted on 8 May 2013 | 8:53 pm

Photoelectron Angular Distributions of Pyridinide: A Benchmark Application of the Mixed s–p Model to a Truly Polyatomic Anion

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402507v

Posted on 8 May 2013 | 4:45 pm

Rotational Alignment of NO (A2?+) from Collisions with Ne

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402019s

Posted on 8 May 2013 | 4:31 pm

Chirped-Pulse and Cavity-Based Fourier Transform Microwave Spectroscopy of a Chiral Epoxy Ester: Methyl Glycidate

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402552t

Posted on 8 May 2013 | 2:56 pm

Explaining the Temperature Dependence of Spirilloxanthin’s S* Signal by an Inhomogeneous Ground State Model

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4011372

Posted on 8 May 2013 | 6:14 am

Isomer-Specific Mass Spectrometric Detection Via “Semisoft” Strong-Field Ionization

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The Journal of Physical Chemistry A

DOI: 10.1021/jp403118c

Posted on 7 May 2013 | 10:13 pm

Laser-Induced Fluorescence of Isobutoxy in Competition with Ground State Decomposition

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4016239

Posted on 7 May 2013 | 7:10 pm

Rydberg States of Triatomic Hydrogen and Deuterium

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312462a

Posted on 7 May 2013 | 2:59 pm

Theoretical Investigation of Photomagnetic Properties of Oxoverdazyl-Substituted Pyrenes

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402756j

Posted on 6 May 2013 | 9:57 pm

Theoretical Examination of O(1D) Insertion Reactions to Form Methanediol, Methoxymethanol, and Aminomethanol

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400753r

Posted on 6 May 2013 | 9:32 pm

Three-Dimensional Ab Initio Potential Energy Surface for H–CO(X?2A?)

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402470b

Posted on 6 May 2013 | 1:24 pm

Franck–Condon Fingerprinting of Vibration-Tunneling Spectra

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401848p

Posted on 2 May 2013 | 4:36 pm

Structure in the Visible Absorption Bands of Jet-Cooled Phenylperoxy Radicals

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401570q

Posted on 2 May 2013 | 12:15 pm

Molecular-Beam Optical Stark and Zeeman Study of the [17.8]0+–X1?+ (0,0) Band System of AuF

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402045k

Posted on 1 May 2013 | 7:37 pm

First-Order Dyson Coordinates and Geometry

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4008834

Posted on 1 May 2013 | 5:20 pm

Using a Nondirect Product Basis to Compute J > 0 Rovibrational States of H3+

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312027s

Posted on 1 May 2013 | 2:16 pm

New Potential Energy Surface Features for the Li + HF ? LiF + H Reaction

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400541a

Posted on 1 May 2013 | 6:03 am

Structural Dynamics of N-Propionyl-d-glucosamine Probed by Infrared Spectroscopies and Ab Initio Computations

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400096a

Posted on 30 April 2013 | 10:27 pm

Ground State of the H3+ Molecular Ion: Physics Behind

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401439c

Posted on 30 April 2013 | 8:44 pm

Vibrational Configuration Interaction Using a Tiered Multimode Scheme and Tests of Approximate Treatments of Vibrational Angular Momentum Coupling: A Case Study for Methane

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4011789

Posted on 30 April 2013 | 7:26 pm

Dipole Moment Surfaces of the CH4 + •X ? CH3• + HX (X = F, Cl) Reactions from Atomic Dipole Moment Surfaces, and the Origins of the Sharp Extrema of the Dipole Moments near the Transition States

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401555h

Posted on 29 April 2013 | 7:37 pm

Time Resolved Photoelectron Spectroscopy of Thioflavin T Photoisomerization: A Simulation Study

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400044t

Posted on 29 April 2013 | 2:45 pm

A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals Corrections

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401225b

Posted on 29 April 2013 | 6:41 am

Photophysics of Delocalized Excitons in Carbazole Dendrimers

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4006845

Posted on 29 April 2013 | 6:31 am

Phase-Matching and Dilution Effects in Two-Dimensional Femtosecond Stimulated Raman Spectroscopy

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400484w

Posted on 26 April 2013 | 10:16 pm

Study of the Q Branch Structure of the 14N and 15N Isotopologues of the ?4 Band of Ammonia Using Frequency Chirped Quantum Cascade Lasers

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3123665

Posted on 26 April 2013 | 8:11 pm

Detection of Nitrogen-Protonated Nitrous Oxide (HNNO+) by Rotational Spectroscopy

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4002065

Posted on 26 April 2013 | 7:56 pm

Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402532e

Posted on 26 April 2013 | 5:33 pm

Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401129t

Posted on 26 April 2013 | 2:16 pm

Ortho–Para Mixing Hyperfine Interaction in the H2O+ Ion and Nuclear Spin Equilibration

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312270u

Posted on 25 April 2013 | 10:10 pm

Terahertz Spectroscopy of 25MgH (X2?+) and 67ZnH (X2?+): Bonding in Simple Metal Hydrides

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3123743

Posted on 25 April 2013 | 9:40 pm

High-Resolution Study of 13C16O A–X(v? = 0–9) Bands Using the VUV-FTS at SOLEIL: Revised Term Values

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312338z

Posted on 25 April 2013 | 1:45 pm

Gas Phase Hydrolysis of Formaldehyde To Form Methanediol: Impact of Formic Acid Catalysis

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4008043

Posted on 24 April 2013 | 10:28 pm

Raman Chirped Adiabatic Passage Probed by X-ray Spectroscopy

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401125a

Posted on 24 April 2013 | 10:11 pm

The Use of the GSAM Approach for the Structural Investigation of Low-Lying Isomers of Molecular Clusters from Density-Functional-Theory-Based Potential Energy Surfaces: The Structures of Microhydrated Nucleic Acid Bases

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401130a

Posted on 24 April 2013 | 3:34 pm

Rovibrational Energies of the Hydrocarboxyl Radical from a RCCSD(T) Study

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401151n

Posted on 23 April 2013 | 8:42 pm

Isotopic Dependence of Excited-State Proton-Tunneling Dynamics in Tropolone Probed by Polarization-Resolved Degenerate Four-Wave Mixing Spectroscopy

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400160z

Posted on 23 April 2013 | 7:00 pm

Identifying Single Molecular Ions by Resolved Sideband Measurements

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312368a

Posted on 22 April 2013 | 10:06 pm

On the Symmetry and Degeneracy of H3+

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400080j

Posted on 22 April 2013 | 4:18 pm

Seams of Conical Intersections Relevant to the Quenching of OH(A2?+) by Collisions with H2

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401205c

Posted on 19 April 2013 | 7:40 pm

Calculation of Rotation–Vibration Energy Levels of the Water Molecule with Near-Experimental Accuracy Based on an ab Initio Potential Energy Surface

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312343z

Posted on 19 April 2013 | 5:54 pm

Experimental and Theoretical Study of Multi-Quantum Vibrational Excitation: NO(v = 0?1,2,3) in Collisions with Au(111)

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400313b

Posted on 19 April 2013 | 3:39 pm

Simulation Studies of Structure and Edge Tension of Lipid Bilayer Edges: Effects of Tail Structure and Force-Field

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400371k

Posted on 18 April 2013 | 9:23 pm

Pulse Propagation Effects in Optical 2D Fourier-Transform Spectroscopy: Experiment

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4007872

Posted on 18 April 2013 | 7:22 pm

Decoherence Cross-Section in NO + Ar Collisions: Experimental Results and a Simple Model

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401005v

Posted on 18 April 2013 | 4:38 pm

Calculation of Electron Transfer Rates Using Mixed Quantum Classical Approaches: Nonadiabatic Limit and Beyond

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400462f

Posted on 18 April 2013 | 4:38 pm

Molecular Dynamics Simulations of CO2 Formation in Interstellar Ices

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400065v

Posted on 18 April 2013 | 4:38 pm

High-Resolution Rovibrational Spectroscopy of Jet-Cooled Phenyl Radical: The ?19 Out-of-Phase Symmetric CH Stretch

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400702p

Posted on 17 April 2013 | 10:02 pm

Matrix Isolation Spectroscopy and Nuclear Spin Conversion of NH3 and ND3 in Solid Parahydrogen

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3123727

Posted on 17 April 2013 | 9:05 pm

Accurate Determination of the Reaction Course in HY2 ? Y + YH (Y = O, S): Detailed Analysis of the Covalent- to Hydrogen-Bonding Transition

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401384d

Posted on 17 April 2013 | 8:26 pm

Exit Channel Dynamics in a Micro-Hydrated SN2 Reaction of the Hydroxyl Anion

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401347p

Posted on 16 April 2013 | 10:00 pm

Strong Hyperconjugative Interactions in Isolated and Water Complexes of Desflurane: A Theoretical Investigation

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402023u

Posted on 16 April 2013 | 8:03 pm

Quantum Mechanical Characterization of the He4ICl Weakly Bound Complex

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4011263

Posted on 16 April 2013 | 3:14 pm

Modeling the Thermal Unfolding 2DIR Spectra of a ?-Hairpin Peptide Based on the Implicit Solvent MD Simulation

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400625a

Posted on 16 April 2013 | 3:13 pm

Systematic Study of Structural and Thermodynamic Properties of HCl(H2O)n Clusters from Semiempirical Replica Exchange Simulations

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400629t

Posted on 16 April 2013 | 6:16 am

Experimental and Theoretical Investigations of the Dissociation Energy (D0) and Dynamics of the Water Trimer, (H2O)3

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401155v

Posted on 15 April 2013 | 3:22 pm

Laser Absorption Spectroscopy of the d3?g ? c3?u+ Transition of C2

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3122769

Posted on 15 April 2013 | 12:54 pm

Path-Branching Representation for Nonadiabatic Electron Dynamics in Conical Intersection

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The Journal of Physical Chemistry A

DOI: 10.1021/jp402655q

Posted on 12 April 2013 | 4:31 pm

Theoretical Studies of the Ground and Excited State Structures of Stilbene

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The Journal of Physical Chemistry A

DOI: 10.1021/jp311493w

Posted on 12 April 2013 | 3:51 pm

Microwave Studies on 1,4-Pentadiene: CH2?CH–CH2–CH?CH2; Transformations among the Three Rotational Isomers

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3124023

Posted on 10 April 2013 | 2:19 pm

Effect of Light-Induced Conical Intersection on the Photodissociation Dynamics of the D2+ Molecule

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401476q

Posted on 10 April 2013 | 6:40 am

Solvent-Mediated Vibrational Energy Relaxation from Vaska’s Complex Adducts in Binary Solvent Mixtures

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400328z

Posted on 9 April 2013 | 10:00 pm

Rotation and Rotation–Vibration Spectroscopy of the 0+–0– Inversion Doublet in Deuterated Cyanamide

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3128687

Posted on 9 April 2013 | 9:43 pm

Coordination of N,N-Chelated Re(CO)3Cl Units Across a Mo2 Quadruple Bond: Synthesis, Characterization, and Photophysical Properties of a Re–Mo2–Re Triad and Its Component Pieces

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The Journal of Physical Chemistry A

DOI: 10.1021/jp311830h

Posted on 9 April 2013 | 9:14 pm

Direct Dynamics Simulations of the Product Channels and Atomistic Mechanisms for the OH– + CH3I Reaction. Comparison with Experiment

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4008027

Posted on 9 April 2013 | 7:11 pm

About the Variational Property of Generalized Discrete Variable Representation

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400112p

Posted on 8 April 2013 | 9:04 pm

The Predicted Spectrum and Singlet–Triplet Interaction of the Hypermetallic Molecule SrOSr

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The Journal of Physical Chemistry A

DOI: 10.1021/jp310531s

Posted on 8 April 2013 | 5:07 pm

Potential Curves for the Dissociative Recombination of CO+

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312359c

Posted on 8 April 2013 | 5:02 pm

Predicting Mutation-Induced Stark Shifts in the Active Site of a Protein with a Polarized Force Field

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312063h

Posted on 5 April 2013 | 10:34 pm

Infrared Spectroscopy of Chloromethyl Radical in Solid Parahydrogen and Its Nuclear Spin Conversion

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312122p

Posted on 4 April 2013 | 3:01 pm

Multilayer Multiconfiguration Time-Dependent Hartree Study of Vibrationally Coupled Electron Transport Using the Scattering-State Representation

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401464b

Posted on 3 April 2013 | 10:23 pm

Steered Molecular Dynamics Studies of the Potential of Mean Force for Peptide Amphiphile Self-Assembly into Cylindrical Nanofibers

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401508w

Posted on 2 April 2013 | 9:48 pm

Neutron Scattering Measurements and Computation of the Quantum Dynamics of Hydrogen Molecules Trapped in the Small and Large Cages of Clathrate Hydrates

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4011845

Posted on 2 April 2013 | 9:47 pm

Branching Ratio Measurements for Vacuum Ultraviolet Photodissociation of 12C16O

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400412n

Posted on 2 April 2013 | 3:47 pm

State Specific Stabilization of H+ + H2(j) Collision Complexes

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400917v

Posted on 29 March 2013 | 7:41 pm

Temperature-Dependent Conformations of a Membrane Supported Zinc Porphyrin Tweezer by 2D Fluorescence Spectroscopy

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400394z

Posted on 29 March 2013 | 7:20 pm

Size Effects on Cation Heats of Formation. II. Methyl Substitutions in Oxygen Compounds

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400736y

Posted on 29 March 2013 | 6:21 pm

Competition between Direct and Indirect Dissociation Pathways in Ultraviolet Photodissociation of HNCO

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312793k

Posted on 29 March 2013 | 3:08 pm

Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method for Full Quantum Mechanical Calculation of Protein Energy

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400779t

Posted on 27 March 2013 | 7:50 pm

Reaction Dynamics and Mechanism of the Cl + HD(v = 1) Reaction: A Quantum Mechanical Study

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312758r

Posted on 27 March 2013 | 7:28 pm

Binary Recombination of H3+ and D3+ Ions with Electrons in Plasma at 50–230 K

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3123192

Posted on 27 March 2013 | 7:14 pm

Spectrum of the Autoionizing Triplet Gerade Rydberg States of H2 and its Analysis Using Multichannel Quantum-Defect Theory

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The Journal of Physical Chemistry A

DOI: 10.1021/jp311793t

Posted on 27 March 2013 | 11:47 am

Obstructed Diffusion in Silica Colloidal Crystals

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400496p

Posted on 26 March 2013 | 12:44 pm

Vibrationally Hot Bands of the SiCN A?2? – X?2? System

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The Journal of Physical Chemistry A

DOI: 10.1021/jp311684e

Posted on 25 March 2013 | 7:46 pm

Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401078u

Posted on 25 March 2013 | 7:27 pm

Effect of Solvent Polarity on the Vibrational Dephasing Dynamics of the Nitrosyl Stretch in an FeII Complex Revealed by 2D IR Spectroscopy

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4005345

Posted on 25 March 2013 | 7:24 pm

Infrared Photodissociation Spectroscopy of Saturated Group IV (Ti, Zr, Hf) Metal Carbonyl Cations

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400793h

Posted on 22 March 2013 | 8:05 pm

A New Raman Spectroscopic Probe of Both the Protonation State and Noncovalent Interactions of Histidine Residues

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The Journal of Physical Chemistry A

DOI: 10.1021/jp311815k

Posted on 21 March 2013 | 4:34 pm

Electronic Absorption Spectrum of Triacetylene Cation for Astronomical Considerations

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312294f

Posted on 21 March 2013 | 4:34 pm

Slow Photoelectron Velocity-Map Imaging Spectroscopy of Cold Thiozonide (S3–)

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The Journal of Physical Chemistry A

DOI: 10.1021/jp401083u

Posted on 20 March 2013 | 3:15 pm

Vibrating H3+ in a Uniform Magnetic Field

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312856s

Posted on 19 March 2013 | 7:25 pm

Chemical Vapor Deposition Synthesis and Raman Spectroscopic Characterization of Large-Area Graphene Sheets

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The Journal of Physical Chemistry A

DOI: 10.1021/jp311757r

Posted on 19 March 2013 | 4:24 pm

Theoretical Prediction of the Structures and Energies of Olympicene and its Isomers

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312384b

Posted on 19 March 2013 | 4:24 pm

A Classical Trajectory Study of the Dissociation and Isomerization of C2H5

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3099889

Posted on 18 March 2013 | 4:22 pm

Orbiting Orbitals: Visualization of Vibronic Motion at a Conical Intersection

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The Journal of Physical Chemistry A

DOI: 10.1021/jp311894n

Posted on 18 March 2013 | 2:17 pm

Vibronic and Vibrational Coherences in Two-Dimensional Electronic Spectra of Supramolecular J-Aggregates

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3119605

Posted on 18 March 2013 | 11:39 am

State-to-State Quantum Mechanical Calculations of Rate Coefficients for the D+ + H2 ? HD + H+ Reaction at Low Temperature

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3124549

Posted on 18 March 2013 | 11:39 am

Hydrogen Bonding in the Prism Face of Ice Ih via Sum Frequency Vibrational Spectroscopy

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400129f

Posted on 15 March 2013 | 7:23 pm

Elucidating the Decomposition Mechanism of Energetic Materials with Geminal Dinitro Groups Using 2-Bromo-2-nitropropane Photodissociation

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312248v

Posted on 15 March 2013 | 1:55 pm

Diffusion Monte Carlo in Internal Coordinates

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312710u

Posted on 13 March 2013 | 9:11 pm

The Most Diffuse Molecular Gas in the Galaxy

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The Journal of Physical Chemistry A

DOI: 10.1021/jp311254w

Posted on 13 March 2013 | 6:32 pm

Computation of the Electronic Flux Density in the Born–Oppenheimer Approximation

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4002302

Posted on 13 March 2013 | 12:45 pm

Imaging the Effects of Bend-Excitation in the F + CD4(vb=0,1) ? DF(v) + CD3(v2=1,2) Reactions

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The Journal of Physical Chemistry A

DOI: 10.1021/jp4014866

Posted on 12 March 2013 | 9:15 pm

Relative Intermolecular Orientation Probed via Molecular Heat Transport

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312604v

Posted on 12 March 2013 | 6:03 pm

Experimental and TD-DFT Study of Optical Absorption of Six Explosive Molecules: RDX, HMX, PETN, TNT, TATP, and HMTD

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312492v

Posted on 12 March 2013 | 1:08 pm

Electronic Spectroscopy and Electronic Structure of Copper Acetylide, CuCCH

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312841q

Posted on 12 March 2013 | 11:56 am

Adaptive Aggregation of Peptide Model Systems

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400056n

Posted on 12 March 2013 | 5:47 am

Changes in Protein Architecture and Subpicosecond Protein Dynamics Impact the Reaction Catalyzed by Lactate Dehydrogenase

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400376h

Posted on 12 March 2013 | 5:47 am

Experimental Observation and Quantum Chemical Characterization of the S1 ? S0 Transition of Protonated Naphthalene–Argon Clusters

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312581v

Posted on 8 March 2013 | 2:35 pm

Microwave Structure for the Propiolic Acid–Formic Acid Complex

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312201r

Posted on 8 March 2013 | 2:35 pm

High-Resolution Direct-Absorption Spectroscopy of Hydroxymethyl Radical in the CH Symmetric Stretching Region

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312877k

Posted on 7 March 2013 | 3:59 pm

Unidirectional Vibrational Energy Flow in Nitrobenzene

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3127863

Posted on 7 March 2013 | 2:52 pm

Resonance Raman Overtone Intensities and Electron–Phonon Coupling Strengths in Semiconductor Nanocrystals

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400240y

Posted on 6 March 2013 | 9:10 pm

High-Resolution Coherent Three-Dimensional Spectroscopy of Br2

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3118049

Posted on 6 March 2013 | 4:47 pm

Analyzing Angular Distributions for Two-Step Dissociation Mechanisms in Velocity Map Imaging

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400368f

Posted on 6 March 2013 | 3:33 pm

FTIR Spectroscopy of Three Fundamental Bands of H2F+

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312863e

Posted on 6 March 2013 | 12:45 pm

Reduced-Dimensional Quantum Computations for the Rotational–Vibrational Dynamics of F––CH4 and F––CH2D2

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312160n

Posted on 5 March 2013 | 2:14 pm

Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal Coordinates

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3127576

Posted on 5 March 2013 | 2:14 pm

Nuclear-Spin Selection Rules in the Chemistry of Interstellar Nitrogen Hydrides

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312640a

Posted on 5 March 2013 | 5:40 am

FHF– Isotopologues: Highly Anharmonic Hydrogen-Bonded Systems with Strong Coriolis Interaction

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3123677

Posted on 4 March 2013 | 8:05 pm

Electronic Relaxation after Resonant Laser Excitation of Cr in Superfluid Helium Nanodroplets

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312336m

Posted on 4 March 2013 | 11:57 am

Parameterization of Reactive Force Field: Dynamics of the [Nb6O19Hx](8–x)– Lindqvist Polyoxoanion in Bulk Water

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312033p

Posted on 1 March 2013 | 8:09 pm

Solid-State Nuclear Magnetic Resonance Measurements of HIV Fusion Peptide 13CO to Lipid 31P Proximities Support Similar Partially Inserted Membrane Locations of the ? Helical and ? Sheet Peptide Structures

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312845w

Posted on 28 February 2013 | 3:37 pm

CO Dimer: The Infrared Spectrum Revisited

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312337v

Posted on 26 February 2013 | 11:56 am

Photodissociation and Radiative Association of HeH+ in the Metastable Triplet State

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312007q

Posted on 25 February 2013 | 3:06 pm

Adiabatic/Nonadiabatic State-to-State Reactive Scattering Dynamics Implemented on Graphics Processing Units

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The Journal of Physical Chemistry A

DOI: 10.1021/jp400102r

Posted on 21 February 2013 | 5:22 am

Nonlinear Spectroscopic Theory of Displaced Harmonic Oscillators with Differing Curvatures: A Correlation Function Approach

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The Journal of Physical Chemistry A

DOI: 10.1021/jp311713x

Posted on 20 February 2013 | 12:13 pm

CASPT2 Study of Photodissociation Pathways of Ketene

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312719a

Posted on 20 February 2013 | 12:12 pm

Theoretical Investigation of the Infrared Spectra of the H5+ and D5+ Cations

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3121947

Posted on 19 February 2013 | 11:20 am

Spectroscopic and Theoretical Investigations of UF and UF+

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312362e

Posted on 19 February 2013 | 11:20 am

Ternary Recombination of H3+ and D3+ with Electrons in He–H2 (D2) Plasmas at Temperatures from 50 to 300 K

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The Journal of Physical Chemistry A

DOI: 10.1021/jp311978n

Posted on 19 February 2013 | 11:19 am

Anomalous ?-Doubling in the Infrared Spectrum of the Hydroxyl Radical in Helium Nanodroplets

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312335q

Posted on 18 February 2013 | 11:33 am

Calculating Two-Dimensional Spectra with the Mixed Quantum-Classical Ehrenfest Method

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The Journal of Physical Chemistry A

DOI: 10.1021/jp311668r

Posted on 15 February 2013 | 5:52 am

The Structure and Spectroscopy of Cyanate and Bicarbonate Ions. Astrophysical Implications

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3122616

Posted on 14 February 2013 | 6:25 pm

Slow Photoelectron Spectroscopy of 3-Hydroxyisoquinoline

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The Journal of Physical Chemistry A

DOI: 10.1021/jp311615u

Posted on 12 February 2013 | 5:48 am

IR Photodissociation Spectroscopy of H7+, H9+, and Their Deuterated Analogues

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312630x

Posted on 11 February 2013 | 12:38 pm

Pattern Formation Due to Fluorination on Graphene Fragments: Structures, Hopping Behavior, and Magnetic Properties

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3122165

Posted on 6 February 2013 | 3:49 pm

Quasiclassical Trajectory Study of CH3NO2 Decomposition via Roaming Mediated Isomerization Using a Global Potential Energy Surface

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312076z

Posted on 1 February 2013 | 4:07 pm

Fundamental and Torsional Combination Bands of Two Isomers of the OCS–CO2 Complex in the CO2 ?3 Region

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The Journal of Physical Chemistry A

DOI: 10.1021/jp312339w

Posted on 30 January 2013 | 8:18 pm

Quantifying Intrinsic Ion-Driven Conformational Changes in Diphenylacetylene Supramolecular Switches with Cryogenic Ion Vibrational Spectroscopy

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3111925

Posted on 27 January 2013 | 5:20 am

Investigation of Terahertz Vibration–Rotation Tunneling Spectra for the Water Octamer

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The Journal of Physical Chemistry A

DOI: 10.1021/jp311306a

Posted on 17 January 2013 | 1:49 pm

Dressed Adiabatic and Diabatic Potentials for the Renner–Teller/Jahn–Teller F + H2 System

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The Journal of Physical Chemistry A

DOI: 10.1021/jp311014z

Posted on 16 January 2013 | 3:38 pm

Microwave Spectra of the Deuterium Isotopologues of cis-Hexatriene and a Semiexperimental Equilibrium Structure

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The Journal of Physical Chemistry A

DOI: 10.1021/jp311035c

Posted on 15 January 2013 | 9:23 pm

Optomechanical Shutter Modulated Broad-Band Cavity–Enhanced Absorption Spectroscopy of Molecular Transients of Astrophysical Interest

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The Journal of Physical Chemistry A

DOI: 10.1021/jp310392n

Posted on 9 January 2013 | 3:14 pm

Spin–Orbit and Vibronic Coupling in the Ionic Ground State of Iodoacetylene from a Rotationally Resolved Photoelectron Spectrum

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The Journal of Physical Chemistry A

DOI: 10.1021/jp310241d

Posted on 31 December 2012 | 3:40 pm

Rapid and Accurate Measurement of the Frequency–Frequency Correlation Function

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The Journal of Physical Chemistry A

DOI: 10.1021/jp307854f

Posted on 31 December 2012 | 12:16 pm

Amide I Two-Dimensional Infrared Spectroscopy: Methods for Visualizing the Vibrational Structure of Large Proteins

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The Journal of Physical Chemistry A

DOI: 10.1021/jp310689a

Posted on 27 December 2012 | 1:32 pm

Infrared Spectra of Products of the Reaction of H Atoms with O2 Trapped in Solid Neon: HO2, HO2+, HOHOH–, and H2O(HO)

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The Journal of Physical Chemistry A

DOI: 10.1021/jp310849s

Posted on 24 December 2012 | 6:31 pm

State-to-State Photodissociation Dynamics of H2O in the B-band: Competition between Two Coexisting Nonadiabatic Pathways

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The Journal of Physical Chemistry A

DOI: 10.1021/jp310546g

Posted on 14 December 2012 | 9:01 pm

CO2 Vibrational State Distributions From Quasi-Classical Trajectory Studies of the HO + CO ? H + CO2 Reaction and H + CO2 Inelastic Collision

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The Journal of Physical Chemistry A

DOI: 10.1021/jp310503d

Posted on 14 December 2012 | 9:00 pm

Rotational Dynamics of the Methyl Radical in Superfluid 4He Nanodroplets

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The Journal of Physical Chemistry A

DOI: 10.1021/jp310083j

Posted on 14 December 2012 | 4:25 pm

Ab Initio Potential Energy and Dipole Moment Surfaces for CS2: Determination of Molecular Vibrational Energies

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The Journal of Physical Chemistry A

DOI: 10.1021/jp309651r

Posted on 14 December 2012 | 4:17 pm

Two Challenges for Experimenters

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The Journal of Physical Chemistry A

DOI: 10.1021/jp311106r

Posted on 13 December 2012 | 9:12 pm

Dipole Surface and Infrared Intensities for the cis- and trans-HOCO and DOCO Radicals

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3102546

Posted on 10 December 2012 | 2:46 pm

Two-Dimensional Electronic Spectroscopy Using Incoherent Light: Theoretical Analysis

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The Journal of Physical Chemistry A

DOI: 10.1021/jp310477y

Posted on 10 December 2012 | 1:51 pm

Fast Monolayer Adsorption and Slow Energy Transfer in CdSe Quantum Dot Sensitized ZnO Nanowires

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The Journal of Physical Chemistry A

DOI: 10.1021/jp3098632

Posted on 6 December 2012 | 2:06 pm

Photoionization Cross Section of the Propargyl Radical and Some General Ideas for Estimating Radical Cross Sections

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The Journal of Physical Chemistry A

DOI: 10.1021/jp309874q

Posted on 5 December 2012 | 12:15 pm

Induced Optical Activity of DNA-Templated Cyanine Dye Aggregates: Exciton Coupling Theory and TD-DFT Studies

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The Journal of Physical Chemistry A

DOI: 10.1021/jp309807y

Posted on 3 December 2012 | 4:19 pm

The 1 3A? HCN and 1 3A? HCO+ Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields

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The Journal of Physical Chemistry A

DOI: 10.1021/jp309243s

Posted on 30 November 2012 | 8:01 pm

Variational Calculations of Vibrational Energies and IR Spectra of trans- and cis-HOCO Using New ab Initio Potential Energy and Dipole Moment Surfaces

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The Journal of Physical Chemistry A

DOI: 10.1021/jp309911w

Posted on 28 November 2012 | 4:59 pm

Extracting Structural Information from the Polarization Dependence of One- and Two-Dimensional Sum Frequency Generation Spectra

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The Journal of Physical Chemistry A

DOI: 10.1021/jp307721y

Posted on 20 November 2012 | 3:37 pm

Revealing the Hot Bands in the Regions of the N–H and C–H Stretch Fundamentals of Pyrrole

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The Journal of Physical Chemistry A

DOI: 10.1021/jp307645j

Posted on 19 November 2012 | 12:10 pm

Quantum Interferences and Electron Transfer in Photosystem I

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The Journal of Physical Chemistry A

DOI: 10.1021/jp308216y

Posted on 15 November 2012 | 8:19 pm

Orientational Time Correlation Functions for Vibrational Sum-Frequency Generation. 1. Acetonitrile

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The Journal of Physical Chemistry A

DOI: 10.1021/jp306296s

Posted on 18 September 2012 | 7:08 pm

Interplay between Vibrational Energy Transfer and Excited State Deactivation in DNA Components

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The Journal of Physical Chemistry A

DOI: 10.1021/jp306799e

Posted on 6 September 2012 | 6:59 am

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