Volume 118; Issue 35

Journal of Physical Chemistry A

Volume 118; Issue 35

1

Simultaneous Evaluation of Multiple Rotationally Excited States of H 3+ , H 3 O + , and CH 5+ Using Diffusion Monte Carlo

Petit, Andrew S., Ford, Jason E., McCoy, Anne B.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 702 KB

english, 2014

2

Temporary Anion States of Three Herbicide Families

Scheer, A. M., Aflatooni, K., Gallup, G. A., Burrow, P. D.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.39 MB

english, 2014

3

Nonvalence Correlation-Bound Anion State of C 6 F 6 : Doorway to Low-Energy Electron Capture

Voora, Vamsee K., Jordan, Kenneth D.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 925 KB

english, 2014

4

Effects of Topological Defects and Diatom Vacancies on Characteristic Vibration Modes and Raman Intensities of Zigzag Single-Walled Carbon Nanotubes

Saidi, Wissam A.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.08 MB

english, 2014

5

Stabilization of a Cl – –Cl – Anion Pair in the Gas Phase: Ab Initio Microsolvation Study

Ivanov, Alexander S., Frenking, Gernot, Boldyrev, Alexander I.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.20 MB

english, 2014

6

Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala 5 -LysH +

Rossi, Mariana, Chutia, Sucismita, Scheffler, Matthias, Blum, Volker

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.61 MB

english, 2014

7

Clusters of Coarse-Grained Water Molecules

Farrell, James D., Wales, David J.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.95 MB

english, 2014

8

C vs N: Which End of the Cyanide Anion Is a Better Hydrogen Bond Acceptor?

Ramabhadran, Raghunath O., Hua, Yuran, Flood, Amar H., Raghavachari, Krishnan

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.61 MB

english, 2014

9

Renormalized Coupled Cluster Approaches in the Cluster-in-Molecule Framework: Predicting Vertical Electron Binding Energies of the Anionic Water Clusters (H 2 O) n –

Xu, Peng, Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.36 MB

english, 2014

10

Nonnuclear Nearly Free Electron Conduction Channels Induced by Doping Charge in Nanotube–Molecular Sheet Composites

Zhao, Jin, Zheng, Qijing, Petek, Hrvoje, Yang, Jinlong

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.25 MB

english, 2014

11

S/G-1: An ab Initio Force-Field Blending Frozen Hermite Gaussian Densities and Distributed Multipoles. Proof of Concept and First Applications to Metal Cations

Chaudret, Robin, Gresh, Nohad, Narth, Christophe, Lagardère, Louis, Darden, Thomas A., Cisneros, G. Andrés, Piquemal, Jean-Philip

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.78 MB

english, 2014

12

Static Density Functional Study of Graphene–Hexagonal Bilayer Ice Interaction

Anick, David J.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.23 MB

english, 2014

13

Coordination versus Solvation in Al + (benzene) n Complexes Studied with Infrared Spectroscopy

Reishus, Kimberly N., Brathwaite, Antonio D., Mosley, Jonathan D., Duncan, Michael A.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.65 MB

english, 2014

14

Sorption of H 2 to Open Metal Sites in a Metal–Organic Framework: A Symmetry-Adapted Perturbation Theory Analysis

Goings, Joshua J., Ohlsen, Suzanna M., Blaisdell, Kara M., Schofield, Daniel P.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 994 KB

english, 2014

15

Piezoelectric Hydrogen Bonding: Computational Screening for a Design Rationale

Werling, Keith A., Griffin, Maryanne, Hutchison, Geoffrey R., Lambrecht, Daniel S.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 691 KB

english, 2014

16

Does Hydrophilicity of Carbon Particles Improve Their Ice Nucleation Ability?

Lupi, Laura, Molinero, Valeria

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.83 MB

english, 2014

17

A Nuclear Magnetic Resonance Study of the Binding of Trimethylphosphine Selenide to Cadmium Oleate

García-Rodríguez, Raúl, Liu, Haitao

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 742 KB

english, 2014

18

From Quantum Mechanics to Molecular Mechanics: A Tribute to Kenneth D. Jordan

Johnson, Mark, Simons, Jack, Wang, Feng

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.94 MB

english, 2014

19

Electron Propagator Calculations on the Ground and Excited States of C 60–

Zakrzewski, V. G., Dolgounitcheva, O., Ortiz, J. V.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 213 KB

english, 2014

20

Optical Spectroscopy of the Bulk and Interfacial Hydrated Electron from Ab Initio Calculations

Uhlig, Frank, Herbert, John M., Coons, Marc P., Jungwirth, Pavel

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.24 MB

english, 2014

21

Stability of Hemi-Bonded vs Proton-Transferred Structures of (H 2 O) 2+ , (H 2 S) 2+ , and (H 2 Se) 2+ Studied with Projected Hartree–Fock Methods

Stein, Tamar, Jiménez-Hoyos, Carlos A., Scuseria, Gustavo E.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 381 KB

english, 2014

22

CO Capture and Conversion to HOCO Radical by Ionized Water Clusters

Lee, Han Myoung, Youn, Il-Seung, Kim, Kwang S.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.82 MB

english, 2014

23

Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates

Chaka, Anne M., Felmy, Andrew R.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.72 MB

english, 2014

24

Publications of Kenneth D. Jordan

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 204 KB

english, 2014

25

Assessment of Various Electronic Structure Methods for Characterizing Temporary Anion States: Application to the Ground State Anions of N 2 , C 2 H 2 , C 2 H 4 , and C 6 H 6

Falcetta, Michael F., DiFalco, Laura A., Ackerman, Daniel S., Barlow, John C., Jordan, Kenneth D.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 608 KB

english, 2014

26

Hydration of the Sulfuric Acid–Methylamine Complex and Implications for Aerosol Formation

Bustos, Danielle J., Temelso, Berhane, Shields, George C.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.75 MB

english, 2014

27

Photoelectron Angular Distributions as Probes of Cluster Anion Structure: I – ·(H 2 O) 2 and I – ·(CH 3 CN) 2

Mbaiwa, Foster, Holtgrewe, Nicholas, Dao, Diep Bich, Lasinski, Joshua, Mabbs, Richard

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.37 MB

english, 2014

28

Laser Multiphoton Ionization of Tetrakis(dimethylamino)ethylene

Smith, Byron H., Compton, Robert N.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.69 MB

english, 2014

29

Intermolecular Interactions between Molecules in Various Conformational States: The Dimer of Oxalic Acid

Keolopile, Zibo G., Ryder, Matthew R., Gutowski, Maciej

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.06 MB

english, 2014

30

Twisted Triplet Ethylene: Anharmonic Frequencies and Spectroscopic Parameters for C 2 H 4 , C 2 D 4 , and 13 C 2 H 4

Wang, Xiao, Turner, Walter E., Agarwal, Jay, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 508 KB

english, 2014

31

Multistate Treatments of the Electronic Coupling in Donor–Bridge–Acceptor Systems: Insights and Caveats from a Simple Model

Cave, Robert J., Newton, Marshall D.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.70 MB

english, 2014

32

Accurate Bond Energies of Biodiesel Methyl Esters from Multireference Averaged Coupled-Pair Functional Calculations

Oyeyemi, Victor B., Keith, John A., Carter, Emily A.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.23 MB

english, 2014

33

A New Many-Body Potential Energy Surface for HCl Clusters and Its Application to Anharmonic Spectroscopy and Vibration–Vibration Energy Transfer in the HCl Trimer

Mancini, John S., Bowman, Joel M.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 304 KB

english, 2014

34

A Three-Step Kinetic Model for Electrochemical Charge Transfer in the Hopping Regime

Yin, Xing, Wierzbinski, Emil, Lu, Hao, Bezer, Silvia, de Leon, Arnie R., Davis, Kathryn L., Achim, Catalina, Waldeck, David H.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.72 MB

english, 2014

35

Curriculum Vitae of Kenneth D. Jordan

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 102 KB

english, 2014

36

Computational Studies of [bmim][PF 6 ]/ n -Alcohol Interfaces with Many-Body Potentials

Chang, Tsun-Mei, Dang, Liem X.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.18 MB

english, 2014

37

Delicate Balance of Hydrogen Bonding Forces in d -Threoninol

Vaquero-Vara, Vanesa, Zhang, Di, Dian, Brian C., Pratt, David W., Zwier, Timothy S.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.55 MB

english, 2014

38

Infrared Photodissociation Spectroscopy of Microhydrated Nitrate–Nitric Acid Clusters NO 3– (HNO 3 ) m (H 2 O) n

Heine, Nadja, Yacovitch, Tara I., Schubert, Franziska, Brieger, Claudia, Neumark, Daniel M., Asmis, Knut R.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.86 MB

english, 2014

39

Calculation of Iron Transport through Human H-chain Ferritin

Laghaei, Rozita, Kowallis, William, Evans, Deborah G., Coalson, Rob D.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.05 MB

english, 2014

40

Colleagues of Kenneth D. Jordan

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 106 KB

english, 2014

41

Prediction of Thymine Dimer Repair by Electron Transfer from Photoexcited 8-Aminoguanine or Its Deprotonated Anion

Sieradzan, Iwona, Marchaj, Marzena, Anusiewicz, Iwona, Skurski, Piotr, Simons, Jack

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 413 KB

english, 2014

42

Infrared Spectroscopy of Protonated Trimethylamine–(Benzene) n ( n = 1–4) as Model Clusters of the Quaternary Ammonium–Aromatic Ring Interaction

Shishido, Ryunosuke, Kawai, Yuki, Fujii, Asuka

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.47 MB

english, 2014

43

Kinetic Monte Carlo Simulation of CO Adsorption on Sulfur-Covered Pd(100)

Alfonso, Dominic R.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.39 MB

english, 2014

44

Molecular Dynamics Simulations of Turbostratic Dry and Hydrated Montmorillonite with Intercalated Carbon Dioxide

Myshakin, Evgeniy M., Makaremi, Meysam, Romanov, Vyacheslav N., Jordan, Kenneth D., Guthrie, George D.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 9.72 MB

english, 2014

45

Autobiography of Kenneth D. Jordan

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 126 KB

english, 2014

46

Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer

Miliordos, Evangelos, Aprà, Edoardo, Xantheas, Sotiris S.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.35 MB

english, 2014

47

Excess Electrons Bound to Molecular Systems with a Vanishing Dipole but Large Molecular Quadrupole

Sommerfeld, Thomas, Dreux, Katelyn M., Joshi, Robin

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.46 MB

english, 2014

48

Spectroscopic Properties of Benzene at the Air–Ice Interface: A Combined Experimental–Computational Approach

Kania, Rafał, Malongwe, Joseph K’Ekuboni, Nachtigallová, Dana, Krausko, Ján, Gladich, Ivan, Roeselová, Martina, Heger, Dominik, Klán, Petr

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.38 MB

english, 2014

49

Communication Maps of Vibrational Energy Transport Through Photoactive Yellow Protein

Xu, Yao, Leitner, David M.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.40 MB

english, 2014

50

Computational Investigation of the Lewis Acidity in Three-Dimensional and Corresponding Two-Dimensional Zeolites: UTL vs IPC-1P

Thang, Ho Viet, Rubeš, Miroslav, Bludský, Ota, Nachtigall, Petr

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.95 MB

english, 2014

51

Microhydration of Contact Ion Pairs in M 2+ OH – (H 2 O) n =1–5 (M = Mg, Ca) Clusters: Spectral Manifestations of a Mobile Proton Defect in the First Hydration Shell

Johnson, Christopher J., Dzugan, Laura C., Wolk, Arron B., Leavitt, Christopher M., Fournier, Joseph A., McCoy, Anne B., Johnson, Mark A.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.96 MB

english, 2014

52

Incorporation of ROH (R = CH 3 , C 2 H 5 , 2-C 3 H 7 ) into (H 2 O) 6– : Substituent Effect on the Growth Process of the Hydrogen-Bond Network

Nakanishi, Ryuzo, Nagata, Takashi

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.06 MB

english, 2014

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