Volume 112; Issue 40

Journal of Physical Chemistry A

Volume 112; Issue 40

1

H-Bonded Complexes of Aniline with HF/F− and Anilide with HF in Terms of Symmetry-Adapted Perturbation, Atoms in Molecules, and Natural Bond Orbitals Theories

Szatyłowicz, Halina, Krygowski, Tadeusz M., Panek, Jarosław J., Jezierska, Aneta

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.31 MB

english, 2008

2

Time-Resolved Detection of the CF 3 Photofragment Using Chirped QCL Radiation

Hancock, G., Horrocks, S. J., Ritchie, G. A. D., Helden, J. H. van, Walker, R. J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 144 KB

english, 2008

3

The A and B Terms of Magnetic Circular Dichroism Revisited

Solheim, Harald, Ruud, Kenneth, Coriani, Sonia, Norman, Patrick

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 340 KB

english, 2008

4

Nanojets, Electrospray, and Ion Field Evaporation: Molecular Dynamics Simulations and Laboratory Experiments

Luedtke, W. D., Landman, Uzi, Chiu, Y.-H., Levandier, D. J., Dressler, R. A., Sok, S., Gordon, M. S.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.03 MB

english, 2008

5

Ion Chemistry of 1 H -1,2,3-Triazole. 2. Photoelectron Spectrum of the Iminodiazomethyl Anion and Collision Induced Dissociation of the 1,2,3-Triazolide Ion

Ichino, Takatoshi, Kato, Shuji, Wren, Scott W., Bierbaum, Veronica M., Lineberger, W. Carl

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.07 MB

english, 2008

6

Ring Strain in [ n ]ladderanes

Journal:

Journal of Physical Chemistry A

Year:

2008

File:

PDF, 50 KB

2008

7

ClClO 2 Is the Most Stable Isomer of Cl 2 O 2 . Accurate Coupled Cluster Energetics and Electronic Spectra of Cl 2 O 2 Isomers

Matus, Myrna H., Nguyen, Minh T., Dixon, David A., Peterson, Kirk A., Francisco, Joseph S.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 193 KB

english, 2008

8

Performance of Numerical Basis Set DFT for Aluminum Clusters

Henry, David J., Varano, Adrian, Yarovsky, Irene

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 416 KB

english, 2008

9

Spectroscopic Characterization of Phenazinium Dye Aggregates in Water and Acetonitrile Media: Effect of Methyl Substitution on the Aggregation Phenomenon

Sarkar, Deboleena, Das, Paramita, Girigoswami, Agnishwar, Chattopadhyay, Nitin

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.25 MB

english, 2008

10

Binding Energies and 19 F Nuclear Magnetic Deshielding in Paramagnetic Halogen-Bonded Complexes of TEMPO with Haloperfluorocarbons

Cavallotti, Carlo, Metrangolo, Pierangelo, Meyer, Franck, Recupero, Francesco, Resnati, Giuseppe

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 424 KB

english, 2008

11

Dipole Orientation and Surface Cluster Size Effects on Chemisorption-Induced Magnetism: A DFT Study of the Interaction of Gold−Thiopolypeptide

Puerta, Luis, Franco, Héctor J., Murgich, Juan, Gonzalez, Carlos, Simón-Manso, Yamil, Mujica, Vladimiro

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 541 KB

english, 2008

12

Impact of Lewis Acids on Diels−Alder Reaction Reactivity: A Conceptual Density Functional Theory Study

Xia, Yue, Yin, Dulin, Rong, Chunying, Xu, Qiong, Yin, Donghong, Liu, Shubin

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 823 KB

english, 2008

13

Energetics of the O−H Bond and of Intramolecular Hydrogen Bonding in HOC 6 H 4 C(O)Y (Y = H, CH 3 , CH 2 CHCH 2 , CCH, CH 2 F, NH 2 , NHCH 3 , NO 2 , OH, OCH 3 , OCN, CN, F, Cl, SH, and SCH 3 ) Compounds

Bernardes, Carlos E. S., Minas da Piedade, Manuel E.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 260 KB

english, 2008

14

High-Resolution Raman Spectroscopy Study of Phonon Modes in LiBH 4 and LiBD 4

Racu, A.-M., Schoenes, J., Lodziana, Z., Borgschulte, A., Züttel, A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.25 MB

english, 2008

15

On the Electronically Excited States of Uracil

Epifanovsky, Evgeny, Kowalski, Karol, Fan, Peng-Dong, Valiev, Marat, Matsika, Spiridoula, Krylov, Anna I.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 335 KB

english, 2008

16

Vibrational Anharmonicity and Harmonic Force Fields for Dichloromethane from Quantum-Chemical Calculations

McKean, Donald C., Craig, Norman C., Law, Mark M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 140 KB

english, 2008

17

Direct Space Decomposition of ELI-D: Interplay of Charge Density and Pair-Volume Function for Different Bonding Situations

Wagner, Frank R., Kohout, Miroslav, Grin, Yuri

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 4.35 MB

english, 2008

18

Chiral Recognition between α-Hydroxylesters: A Double-Resonance IR/UV Study of the Complexes of Methyl Mandelate with Methyl Glycolate and Methyl Lactate

Barbu-Debus, Katia Le, Broquier, Michel, Mahjoub, Ahmed, Zehnacker-Rentien, Anne

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.16 MB

english, 2008

19

Atypical Quantum Confinement Effect in Silicon Nanowires

Sorokin, Pavel B., Avramov, Pavel V., Chernozatonskii, Leonid A., Fedorov, Dmitri G., Ovchinnikov, Sergey G.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 908 KB

english, 2008

20

Curl Condition for a Four-State Born−Oppenheimer System Employing the Mathieu Equation

Sarkar, Biplab, Adhikari, Satrajit

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 5.14 MB

english, 2008

21

From Stochastic Pulse Optimization to a Stereoselective Laser Pulse Sequence: Simulation of a Chiroptical Molecular Switch Mounted on Adamantane

Kröner, Dominik, Klaumünzer, Bastian, Klamroth, Tillmann

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.07 MB

english, 2008

22

Molecular Engineering of Torsional Potentials in Fluorogenic Dyes via Electronic Substituent Effects

Ediz, Volkan, Lee, Jihoon L., Armitage, Bruce A., Yaron, David

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 787 KB

english, 2008

23

Ab Initio QM/MM Molecular Dynamics Study on the Excited-State Hydrogen Transfer of 7-Azaindole in Water Solution

Kina, Daisuke, Nakayama, Akira, Noro, Takeshi, Taketsugu, Tetsuya, Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.28 MB

english, 2008

24

Reaction of Iminopropadienones with AminesFormation of Zwitterionic Intermediates, Ketenes, and Ketenimines

Veedu, Rakesh Naduvile, Kokas, Okanya J., Couturier-Tamburelli, Isabelle, Koch, Rainer, Aycard, Jean-Pierre, Borget, Fabien, Wentrup, Curt

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.46 MB

english, 2008

25

The Selectivity of Charged Phenyl Radicals in Hydrogen Atom Abstraction Reactions with Isopropanol

Jing, Linhong, Guler, Leonard P., Pates, George, Kenttämaa, Hilkka I.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.21 MB

english, 2008

26

Similarity Based on Atomic Electrostatic Potential in Heterocyclic Molecules: Acidity of Tetrazoles

Sadlej-Sosnowska, Nina, Murłowska, Kamila

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 101 KB

english, 2008

27

Temperature-Dependent Single-Crystal Neutron Diffraction Study of the Strong OHN Hydrogen Bond in Pyridinium 2,4-Dinitrobenzoate

Majerz, Irena, Gutmann, Matthias J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 421 KB

english, 2008

28

Toward a Better Understanding of the Regioselectivity of the Al(III)−Protocatechuic Acid Complexation Reaction

André, Erwan, Lapouge, Christine, Cornard, Jean-Paul

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 745 KB

english, 2008

29

Reactions of Diborane with Ammonia and Ammonia Borane: Catalytic Effects for Multiple Pathways for Hydrogen Release

Nguyen, Vinh Son, Matus, Myrna H., Nguyen, Minh Tho, Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.85 MB

english, 2008

30

Water Cluster Anions Studied by the Long-Range Corrected Density Functional Theory

Yagi, Kiyoshi, Okano, Yuko, Sato, Takeshi, Kawashima, Yukio, Tsuneda, Takao, Hirao, Kimihiko

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.09 MB

english, 2008

31

NMR Studies on Effects of Temperature, Pressure, and Fluorination on Structures and Dynamics of Alcohols in Liquid and Supercritical States

Tsukahara, Takehiko, Harada, Masayuki, Tomiyasu, Hiroshi, Ikeda, Yasuhisa

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 212 KB

english, 2008

32

Molecular Structure of Phthalocyaninatotin(II) Studied by Gas-Phase Electron Diffraction and High-Level Quantum Chemical Calculations

Strenalyuk, Tatyana, Samdal, Svein, Volden, Hans Vidar

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 219 KB

english, 2008

33

A Brief Computational Study of Decamethyldizincocene Formation via Diethylzinc and Decamethylzincocene

Hepperle, Steven S., Wang, Yan Alexander

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 548 KB

english, 2008

34

Tetradehydroadamantane-1,3,5,7-Di- and Tetracations and Their Helium and Hydride Inclusion Complexes: Spherical Aromaticity and Evidence for a Bonding Interaction between Carbon and Helium

Bucher, Götz, Köhler, Felix, Herges, Rainer

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.20 MB

english, 2008

35

Thermochemistry of the Gaseous Vanadium Chlorides VCl, VCl 2 , VCl 3 , and VCl 4

Hildenbrand, D. L., Lau, K. H., Perez-Mariano, J., Sanjurjo, A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 77 KB

english, 2008

36

Theoretical Study on the Considerable Second-Order Nonlinear Optical Properties of Naphthylimido-Substituted Hexamolybdates

Yan, Li-Kai, Jin, Ming-Shun, Zhuang, Jia, Liu, Chun-Guang, Su, Zhong-Min, Sun, Chia-Chung

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 701 KB

english, 2008

37

A Quantum Mechanical Study of the Abstraction Reactions of Fused Bicyclic Dimetallenes

Hsiao, Jun, Su, Ming-Der

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.55 MB

english, 2008

38

Prediction of Molecular Properties Including Symmetry from Quantum-Based Molecular Structural Formulas, VIF

Alia, Joseph D., Vlaisavljevich, Bess, Abbot, Matthew, Warneke, Hallie, Mastin, Tyson

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.82 MB

english, 2008

39

Arginine Zwitterion is More Stable than the Canonical Form when Solvated by a Water Molecule

Im, Suk, Jang, Sung-Woo, Lee, Sungyul, Lee, Yonghoon, Kim, Bongsoo

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 464 KB

english, 2008

40

Structure and Bonding in Binuclear Metal Carbonyls from the Analysis of Domain Averaged Fermi Holes. 2. Fe 2 (CO) 82− and Fe 2 (CO) 8

Ponec, Robert, Lendvay, György, Sundberg, Markku R.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 847 KB

english, 2008

41

Molecular Structures of 3-Hydroxybenzoic Acid and 4-Hydroxybenzoic Acid, Obtained by Gas-Phase Electron Diffraction and Theoretical Calculations

Aarset, Kirsten, Page, Elizabeth M., Rice, David A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 211 KB

english, 2008

42

An Ab Initio Quantum Chemical Investigation of 43 Ca NMR Interaction Parameters for the Ca 2+ Sites in Organic Complexes and in Metalloproteins

Wong, Alan, Laurencin, Danielle, Wu, Gang, Dupree, Ray, Smith, Mark E.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 659 KB

english, 2008

43

Water Complexes of Styrene and 4-Fluorostyrene: A Combined Electronic, Vibrational Spectroscopic and Ab-Initio Investigation

Singh, Prashant Chandra, Maity, Surajit, Patwari, G. Naresh

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 316 KB

english, 2008

44

Color-Tuning Mechanism in Firefly Luminescence: Theoretical Studies on Fluorescence of Oxyluciferin in Aqueous Solution Using Time Dependent Density Functional Theory

Li, Zhong-wei, Ren, Ai-min, Guo, Jing-fu, Yang, Tianxiao, Goddard, John D., Feng, Ji-kang

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 253 KB

english, 2008

45

Toward an Accurate and Efficient Theory of Physisorption. I. Development of an Augmented Density-Functional Theory Model

Murdachaew, Garold, de Gironcoli, Stefano, Scoles, Giacinto

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 248 KB

english, 2008

46

On-the-Fly, Electric-Field-Driven, Coupled Electron−Nuclear Dynamics

Jones, Garth A., Acocella, Angela, Zerbetto, Francesco

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 188 KB

english, 2008

47

Conformational Simulations of Aqueous Solvated α-Conotoxin GI and Its Single Disulfide Analogues Using a Polarizable Force Field Model

Jiang, Nan, Ma, Jing

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 3.09 MB

english, 2008

48

Effect of Hyperconjugation on Ionization Energies of Hydroxyalkyl Radicals

Karpichev, Boris, Reisler, Hanna, Krylov, Anna I., Diri, Kadir

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 293 KB

english, 2008

49

Direct Observation of OH Radicals Ejected from Water Ice Surface in the Photoirradiation of Nitrate Adsorbed on Ice at 100 K

Yabushita, Akihiro, Iida, Daisuke, Hama, Tetsuya, Kawasaki, Masahiro

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 103 KB

english, 2008

50

Matrix Infrared Spectra and Density Functional Calculations of TiO 3 and TiO 5 in Solid Argon

Gong, Yu, Zhou, Mingfei

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 99 KB

english, 2008

51

Determination of Energies and Electronic Densities of Functional Groups According to Partitionings in the Physical Space

Alcoba, Diego R., Oña, Ofelia, Torre, Alicia, Lain, Luis, Bochicchio, Roberto C.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 94 KB

english, 2008

52

Calorimetric and Computational Thermochemical Study of 3,3-Tetramethyleneglutaric Acid, 3,3-Tetramethyleneglutaric Anhydride, and 3,3-Tetramethyleneglutarimide

Matos, M. Agostinha R., Miranda, Margarida S., Fonseca, Diana A. P., Morais, Victor M. F., Liebman, Joel F.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 96 KB

english, 2008

53

Application of the ONIOM-Molecular Dynamics Method to the Organometallic Reaction Cis-(H) 2 Pt(PR 3 ) 2 → H 2 + Pt(PR 3 ) 2 (R = H, Me, Ph, and t-Bu). An Insight into the Dynamical Environmental Effects

Matsubara, Toshiaki

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.46 MB

english, 2008

54

Intramolecular Charge-Transfer Dynamics in Covalently Linked Perylene−Dimethylaniline and Cyanoperylene−Dimethylaniline

Banerji, Natalie, Angulo, Gonzalo, Barabanov, Igor, Vauthey, Eric

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.39 MB

english, 2008