Volume 117; Issue 32

Journal of Physical Chemistry A

Volume 117; Issue 32

1

CASPT2 Study of Photodissociation Pathways of Ketene

Xiao, Hongyan, Maeda, Satoshi, Morokuma, Keiji

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 418 KB

english, 2013

2

State-to-State Photodissociation Dynamics of H 2 O in the B-band: Competition between Two Coexisting Nonadiabatic Pathways

Zhou, Linsen, Jiang, Bin, Xie, Daiqian, Guo, Hua

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.16 MB

english, 2013

3

Reduced-Dimensional Quantum Computations for the Rotational–Vibrational Dynamics of F – –CH 4 and F – –CH 2 D 2

Fábri, Csaba, Császár, Attila G., Czakó, Gábor

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 334 KB

english, 2013

4

Direct Dynamics Simulations of the Product Channels and Atomistic Mechanisms for the OH – + CH 3 I Reaction. Comparison with Experiment

Xie, Jing, Sun, Rui, Siebert, Matthew R., Otto, Rico, Wester, Roland, Hase, William L.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.24 MB

english, 2013

5

About the Variational Property of Generalized Discrete Variable Representation

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 246 KB

english, 2013

6

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

Mielke, Steven L., Chakraborty, Arindam, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.07 MB

english, 2013

7

Seams of Conical Intersections Relevant to the Quenching of OH(A 2 Σ + ) by Collisions with H 2

Dillon, Joseph, Yarkony, David R.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.38 MB

english, 2013

8

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

Song, Lei, van der Avoird, Ad, Groenenboom, Gerrit C.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 969 KB

english, 2013

9

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

Morawietz, Tobias, Behler, Jörg

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.71 MB

english, 2013

10

Dipole Moment Surfaces of the CH 4 + • X → CH 3• + 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

Matta, Chérif F., Sowlati-Hashjin, Shahin, Bandrauk, André D.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.77 MB

english, 2013

11

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

West, Ana, Ma, Kevin, Chung, Jonathan L., Kindt, James T.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 4.37 MB

english, 2013

12

Parameterization of Reactive Force Field: Dynamics of the [Nb 6 O 19 H x ] (8– x )– Lindqvist Polyoxoanion in Bulk Water

Kaledin, Alexey L., van Duin, Adri C. T., Hill, Craig L., Musaev, Djamaladdin G.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.51 MB

english, 2013

13

Variational Calculation of Highly Excited Rovibrational Energy Levels of H 2 O 2

Polyansky, Oleg L., Kozin, Igor N., Ovsyannikov, Roman I., Małyszek, Paweł, Koput, Jacek, Tennyson, Jonathan, Yurchenko, Sergei N.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 367 KB

english, 2013

14

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

Cencek, Wojciech, Garberoglio, Giovanni, Harvey, Allan H., McLinden, Mark O., Szalewicz, Krzysztof

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 901 KB

english, 2013

15

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

Blaser, Susan, Ottiger, Philipp, Frey, Hans-Martin, Leutwyler, Samuel

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.68 MB

english, 2013

16

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

Albertí, M., Pirani, F., Laganà, A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.66 MB

english, 2013

17

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

Schröter, M., Kühn, O.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.40 MB

english, 2013

18

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

Wu, Kaifeng, Song, Nianhui, Liu, Zheng, Zhu, Haiming, Rodríguez-Córdoba, William, Lian, Tianquan

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.85 MB

english, 2013

19

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

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 867 KB

english, 2013

20

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

Miliordos, Evangelos, Xantheas, Sotiris S.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 872 KB

english, 2013

21

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

Ronto, Miklos, Shalashilin, Dmitrii V.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.35 MB

english, 2013

22

Global Analytical Potential Energy Surface for the Electronic Ground State of NH 3 from High Level ab Initio Calculations

Marquardt, Roberto, Sagui, Kenneth, Zheng, Jingjing, Thiel, Walter, Luckhaus, David, Yurchenko, Sergey, Mariotti, Fabio, Quack, Martin

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 5.15 MB

english, 2013

23

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

Yacovitch, Tara I., Heine, Nadja, Brieger, Claudia, Wende, Torsten, Hock, Christian, Neumark, Daniel M., Asmis, Knut R.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 536 KB

english, 2013

24

Quantum Dynamics Study of Photoexcited Aniline

Wang, F., Neville, S. P., Wang, R., Worth, G. A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 684 KB

english, 2013

25

Quantum Dynamical Calculation of Bound Rovibrational States of HO 2 up to Largest Possible Total Angular Momentum, J ≤ 130

Petty, Corey, Chen, Wenwu, Poirier, Bill

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 714 KB

english, 2013

26

Effect of Roaming Transition States upon Product Branching in the Thermal Decomposition of CH 3 NO 2

Zhu, R. S., Raghunath, P., Lin, M. C.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 405 KB

english, 2013

27

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

Joalland, Baptiste, Van Camp, Richard, Shi, Yuanyuan, Patel, Nitin, Suits, Arthur G.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 4.05 MB

english, 2013

28

Quantum Dynamics Study of the F + CH 4 → HF + CH 3 Reaction on an Ab Initio Potential Energy Surface

Wang, Dunyou, Czakó, Gábor

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 346 KB

english, 2013

29

Tensor Decomposition and Vibrational Coupled Cluster Theory

Godtliebsen, Ian H., Thomsen, Bo, Christiansen, Ove

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 529 KB

english, 2013

30

Experimental and Theoretical Investigations of the Dissociation Energy ( D 0 ) and Dynamics of the Water Trimer, (H 2 O) 3

Ch’ng, Lee C., Samanta, Amit K., Wang, Yimin, Bowman, Joel M., Reisler, Hanna

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.66 MB

english, 2013

31

CO Dimer: New Potential Energy Surface and Rovibrational Calculations

Dawes, Richard, Wang, Xiao-Gang, Carrington, Tucker

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 4.56 MB

english, 2013

32

Molecular Dynamics Simulations of CO 2 Formation in Interstellar Ices

Arasa, C., van Hemert, M. C., van Dishoeck, E. F., Kroes, G. J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 441 KB

english, 2013

33

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

Huang, Xinchuan, Fortenberry, Ryan C., Wang, Yimin, Francisco, Joseph S., Crawford, T. Daniel, Bowman, Joel M., Lee, Timothy J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 822 KB

english, 2013

34

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

Richardson, Jeremy O., Wales, David J., Althorpe, Stuart C., McLaughlin, Ryan P., Viant, Mark R., Shih, Orion, Saykally, Richard J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.20 MB

english, 2013

35

Tribute to Joel M. Bowman

Bačić, Zlatko, Carrington, Tucker

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 144 KB

english, 2013

36

Autobiography of Joel M. Bowman

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 127 KB

english, 2013

37

Students, Postdocs, and Collaborators of Joel M. Bowman

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 103 KB

english, 2013

38

Accurate Determination of the Reaction Course in HY 2 ⇌ Y + YH (Y = O, S): Detailed Analysis of the Covalent- to Hydrogen-Bonding Transition

Varandas, A. J. C.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.32 MB

english, 2013

39

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

Colognesi, Daniele, Celli, Milva, Ulivi, Lorenzo, Xu, Minzhong, Bačić, Zlatko

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.27 MB

english, 2013

40

Systematic Study of Structural and Thermodynamic Properties of HCl(H 2 O) n Clusters from Semiempirical Replica Exchange Simulations

Lin, Wei, Paesani, Francesco

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 4.49 MB

english, 2013

41

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

Freel, Keith A., Sullivan, Michael N., Park, J., Lin, M. C., Heaven, Michael C.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.36 MB

english, 2013

42

First-Order Dyson Coordinates and Geometry

Hermes, Matthew R., Hirata, So

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 397 KB

english, 2013

43

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

Straus, Daniel B., Butler, Lynne M., Alligood, Bridget W., Butler, Laurie J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 319 KB

english, 2013

44

Orthogonality Constrained Density Functional Theory for Electronic Excited States

Evangelista, Francesco A., Shushkov, Philip, Tully, John C.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.79 MB

english, 2013

45

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

Yu, Tao, Lee, One-Sun, Schatz, George C.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.65 MB

english, 2013

46

A Phase Space Theory for Roaming Reactions

Andrews, Duncan U., Kable, Scott H., Jordan, Meredith J. T.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.04 MB

english, 2013

47

Photoexcitation and Charge-Transfer-to-Solvent Relaxation Dynamics of the I – (CH 3 CN) Complex

Mak, Chun C., Timerghazin, Qadir K., Peslherbe, Gilles H.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.35 MB

english, 2013

48

Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations

Cotton, Stephen J., Miller, William H.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.69 MB

english, 2013

49

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

González-Sánchez, L., Aldegunde, J., Jambrina, P. G., Aoiz, F. J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.38 MB

english, 2013

50

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

Wang, Haobin, Thoss, Michael

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 788 KB

english, 2013

51

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

Golibrzuch, Kai, Kandratsenka, Alexander, Rahinov, Igor, Cooper, Russell, Auerbach, Daniel J., Wodtke, Alec M., Bartels, Christof

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.46 MB

english, 2013

52

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

Mladenović, Mirjana

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.62 MB

english, 2013

53

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

Wittenbrink, Nils, Ndome, Hameth, Eisfeld, Wolfgang

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.01 MB

english, 2013

54

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

Wang, Xianwei, Liu, Jinfeng, Zhang, John Z. H., He, Xiao

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 3.19 MB

english, 2013

55

Effects of Roaming Trajectories on the Transition State Theory Rates of a Reduced-Dimensional Model of Ketene Isomerization

Ulusoy, Inga S., Stanton, John F., Hernandez, Rigoberto

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.91 MB

english, 2013

56

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

Hays, Brian M., Widicus Weaver, Susanna L.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.55 MB

english, 2013

57

Diffusion Monte Carlo in Internal Coordinates

Petit, Andrew S., McCoy, Anne B.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.42 MB

english, 2013

58

List of Publications of Joel M. Bowman

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 227 KB

english, 2013

59

Ab Initio Potential Energy and Dipole Moment Surfaces for CS 2 : Determination of Molecular Vibrational Energies

Pradhan, Ekadashi, Carreón-Macedo, José-Luis, Cuervo, Javier E., Schröder, Markus, Brown, Alex

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 632 KB

english, 2013

60

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

Roberts, Melanie A., Sharp-Williams, Erin N., Nesbitt, David J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.12 MB

english, 2013

61

Reactive Scattering for Different Isotopologues of the H 3– System: Comparison of Different Potential Energy Surfaces

Wang, Dequan, Jaquet, Ralph

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 3.47 MB

english, 2013

62

Quantum Mechanical Characterization of the He 4 ICl Weakly Bound Complex

Valdés, Álvaro, Prosmiti, Rita

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.23 MB

english, 2013

63

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

Masterson, Jean E., Schwartz, Steven D.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.40 MB

english, 2013

64

Langevin Equation Path Integral Ground State

Constable, Steve, Schmidt, Matthew, Ing, Christopher, Zeng, Tao, Roy, Pierre-Nicholas

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.14 MB

english, 2013

65

Adaptive Aggregation of Peptide Model Systems

Lee, Juhyon J., Albrecht, Merwe, Rice, Corey A., Suhm, Martin A., Stamm, Anke, Zimmer, Manuel, Gerhards, Markus

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.87 MB

english, 2013

66

Franck–Condon Fingerprinting of Vibration-Tunneling Spectra

Berrios, Eduardo, Sundaradevan, Praveen, Gruebele, Martin

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.02 MB

english, 2013

67

Vibrational Excitation and Product Branching Ratios in Dissociation of the Isotopologs of H 3 O: Experiment and Theory

Mann, Jennifer E., Xie, Zhen, Savee, John D., Bowman, Joel M., Continetti, Robert E.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 733 KB

english, 2013

68

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

Thicoipe, Sandrine, Carbonniere, Philippe, Pouchan, Claude

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.98 MB

english, 2013

69

IR Photodissociation Spectroscopy of H 7+ , H 9+ , and Their Deuterated Analogues

Young, J. W., Cheng, T. C., Bandyopadhyay, B., Duncan, M. A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 769 KB

english, 2013

70

Benchmark Study of the Interaction Energy for an (H 2 O) 16 Cluster: Quantum Monte Carlo and Complete Basis Set Limit MP2 Results

Wang, Fang-Fang, Deible, Michael J., Jordan, Kenneth D.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 690 KB

english, 2013

71

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

Lu, Zhen, Matsika, Spiridoula

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.25 MB

english, 2013

72

Spectroscopy of the C–H Stretching Vibrational Band in Selected Organic Molecules

Šebek, Jiří, Knaanie, Roie, Albee, Brian, Potma, Eric O., Gerber, R. Benny

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.42 MB

english, 2013

73

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

Wodraszka, Robert, Manthe, Uwe

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 664 KB

english, 2013

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