Volume 110; Issue 14

Journal of Physical Chemistry A

Volume 110; Issue 14

1

Theoretical Study on the Second-Order Nonlinear Optical Properties of Asymmetric Spirosilabifluorene Derivatives

Yang, Guochun, Su, Zhongmin, Qin, Chunsheng

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 225 KB

english, 2006

2

Longitudinal Electron Spin Relaxation Induced by Degenerate Electron Exchange as Studied by Time-Resolved Magnetic Field Effects

Borovkov, Vsevolod I., Ivanov, Konstantin L., Bagryansky, Victor A., Molin, Yuri N.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 152 KB

english, 2006

3

Conformational Preferences and Internal Rotation in Alkyl- and Phenyl-Substituted Thiourea Derivatives

Bryantsev, Vyacheslav S., Hay, Benjamin P.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 646 KB

english, 2006

4

Determination of Ionic Liquids Solvent Properties Using an Unusual Probe: The Electron Donor−Acceptor Complex between 4,4‘-bis(Dimethylamino)-benzophenone and Tetracyanoethene

Chiappe, Cinzia, Pieraccini, Daniela

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 134 KB

english, 2006

5

Copper Cation Interactions with Biologically Essential Types of Ligands: A Computational DFT Study

Pavelka, Matěj, Šimánek, Milan, Šponer, Jiří, Burda, Jaroslav V.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 1.03 MB

english, 2006

6

Extreme Fluorescence Sensitivity of Some Aniline Derivatives to Aqueous and Nonaqueous Environments: Mechanistic Study and Its Implication as a Fluorescent Probe

Oshima, Juro, Shiobara, Satoru, Naoumi, Hideki, Kaneko, Shigeo, Yoshihara, Toshitada, Mishra, Ashok K., Tobita, Seiji

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 128 KB

english, 2006

7

Simulations of Liquid Ammonia Based on the Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approach

Tongraar, Anan, Kerdcharoen, Teerakiat, Hannongbua, Supot

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 160 KB

english, 2006

8

The Possible Covalent Nature of N−H···O Hydrogen Bonds in Formamide Dimer and Related Systems: An Ab Initio Study

Grabowski, Sławomir J., Sokalski, W. Andrzej, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 148 KB

english, 2006

9

An Investigation of Hydrogen-Bonding Effects on the Nitrogen and Hydrogen Electric Field Gradient and Chemical Shielding Tensors in the 9-Methyladenine Real Crystalline Structure: A Density Functional Theory Study

Mirzaei, Mahmoud, Hadipour, Nasser L.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 177 KB

english, 2006

10

QTAIM Charge−Charge Flux−Dipole Flux Models for the Infrared Fundamental Intensities of the Fluorochloromethanes

da Silva,, João Viçozo, Haiduke, Roberto L. A., Bruns, Roy E.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 86 KB

english, 2006

11

A Theoretical Study on the Third-Order Nonlinear Optical Properties of π-Conjugated Linear Porphyrin Arrays

Matsuzaki, Yoichi, Nogami, Atsushi, Tsuda, Akihiko, Osuka, Atsuhiro, Tanaka, Kazuyoshi

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 241 KB

english, 2006

12

Calculation of Solvation Free Energy from Quantum Mechanical Charge Density and Continuum Dielectric Theory

Wang, Mingliang, Wong, Chung F.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 167 KB

english, 2006

13

The Use of Multidimensional Franck−Condon Simulations to Assess Model Chemistries: A Case Study on Phenol

Pugliesi, Igor, Müller-Dethlefs, Klaus

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 289 KB

english, 2006

14

Franck−Condon Simulations of Clusters: Phenol−Nitrogen

Pugliesi, Igor, Watkins, M. J., Müller-Dethlefs, Klaus

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 526 KB

english, 2006

15

Competitive Diffusion-Influenced Reaction of a Reactive Particle with Two Static Sinks

Bluett, V. M., Green, N. J. B.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 322 KB

english, 2006

16

Geometry and Solvent Dependence of the Electronic Spectra of the Amide Group and Consequences for Peptide Circular Dichroism

Šebek, Jiří, Kejík, Zdeněk, Bouř, Petr

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 519 KB

english, 2006

17

Revisiting the Structure of (LiCH 3 ) n Aggregates Using Car−Parrinello Molecular Dynamics

Gérard, Hélène, de la Lande, Aurélien, Maddaluno, Jacques, Parisel, Olivier, Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 319 KB

english, 2006

18

Spectroscopy of the Cyano Radical in an Aqueous Environment

Pieniazek, Piotr A., Bradforth, Stephen E., Krylov, Anna I.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 914 KB

english, 2006

19

Steric Asymmetry in Electron Transfer from Potassium Atoms to Oriented Nitromethane (CH 3 NO 2 ) Molecules

Brooks, Philip R., Harland, Peter W., Redden, Crystal E.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 169 KB

english, 2006

20

Theoretical Studies on Dications and Trications of FH, ClH, and BrH. Properties of the Bound 1 5 Σ - States. Electron-Spin g -Factors and Fine/Hyperfine Constants of the Metastable X 3 Σ - States of ClH 2+ and BrH 2+

Bruna, Pablo J., Grein, Friedrich

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 181 KB

english, 2006

21

Quantum Chemical Study of the Photocoloration Reaction in the Napthoxazine Series

Maurel, F., Aubard, J., Millie, P., Dognon, J. P., Rajzmann, M., Guglielmetti, R., Samat, A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 725 KB

english, 2006

22

Investigation of the Influence of Hydroxy Groups on the Radical Scavenging Ability of Polyphenols

Thavasi, Velmurugan, Leong, Lai Peng, Bettens, Ryan Phillip Anthony

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 109 KB

english, 2006

23

Freezing Halide Ion Solutions and the Release of Interhalogens to the Atmosphere

O'Driscoll, Paul, Lang, Kathrin, Minogue, Nicholas, Sodeau, John

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 60 KB

english, 2006

24

Cationic Germanium Fluorides: A Theoretical Investigation on the Structure, Stability, and Thermochemistry of GeF n /GeF n + ( n = 1−3)

Antoniotti, Paola, Borocci, Stefano, Bronzolino, Nicoletta, Giordani, Maria, Grandinetti, Felice

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 63 KB

english, 2006

25

Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and its Use to Test Theoretical Methods

Zhao, Yan, González-García, Núria, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 9 KB

english, 2006

26

Conformational Flexibility of l -Alanine Zwitterion Determines Shapes of Raman and Raman Optical Activity Spectral Bands

Kapitán, Josef, Baumruk, Vladimír, Kopecký,, Vladimír, Bouř, Petr

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 694 KB

english, 2006

27

Vibrational Spectroscopy of Reduced Re(I) Complexes of 1,10-Phenanthroline and Substituted Analogues

Howell, Sarah L., Gordon, Keith C.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 267 KB

english, 2006

28

Kinetics and Mechanism of the Oxidation of Sulfite by Chlorine Dioxide in a Slightly Acidic Medium

Horváth, Attila K., Nagypál, István

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 80 KB

english, 2006

29

Density Functional Investigation of High-Spin XY (X = Cr, Mo, W and Y = C, N, O) Molecules

Stevens, F., Carmichael, I., Callens, F., Waroquier, M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 74 KB

english, 2006

30

Nonclassical Carbocations as C−H Hydrogen Bond Donors

Bojin, Mihaela D., Tantillo, Dean J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 343 KB

english, 2006

31

Thermal Decomposition Mechanism of Disilane

Yoshida, Kazumasa, Matsumoto, Keiji, Oguchi, Tatsuo, Tonokura, Kenichi, Koshi, Mitsuo

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 101 KB

english, 2006

32

In Search of Excited-State Proton Transfer in the Lumichrome Dimer in the Solid State: Theoretical and Experimental Approach

Sikorska, Ewa, Khmelinskii, Igor, Kubicki, Maciej, Prukała, Wiesław, Hoffmann, Marcin, Machado, Isabel F., Ferreira, Luis F. V., Karolczak, Jerzy, Worrall, David R., Krawczyk, Alina, Insińska-Rak, Mał

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 374 KB

english, 2006

33

Theoretical Study on the Excited-State Intramolecular Proton Transfer in the Aromatic Schiff Base Salicylidene Methylamine: an Electronic Structure and Quantum Dynamical Approach

Ortiz-Sánchez, Juan Manuel, Gelabert, Ricard, Moreno, Miquel, Lluch, José M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 229 KB

english, 2006

34

The Complexes between CH 3 OH and CF 4 . Infrared Matrix Isolation and Theoretical Studies

Mielke, Z., Coussan, S., Mierzwicki, K., Roubin, P., Sałdyka, M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 191 KB

english, 2006

35

Kinetics and Mechanisms of the Reactions of Hydroxyl Radicals and Hydrated Electrons with Nitrosamines and Nitramines in Water

Mezyk, Stephen P., Ewing, Daryl B., Kiddle, James J., Madden, Keith P.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 97 KB

english, 2006

36

Effects of Intermolecular Vibrational Coupling and Liquid Dynamics on the Polarized Raman and Two-Dimensional Infrared Spectral Profiles of Liquid N,N -Dimethylformamide Analyzed with a Time-Domain Computational Method

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 286 KB

english, 2006

37

High-Spin Radical Cations of a Dendritic Oligoarylamine

Hirao, Yasukazu, Ino, Haruhiro, Ito, Akihiro, Tanaka, Kazuyoshi, Kato, Tatsuhisa

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 150 KB

english, 2006

38

Theoretical Study of Endohedral C 36 and Its Dimers

Kang, Hong Seok

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 678 KB

english, 2006

39

Formation of Naphthalene, Indene, and Benzene from Cyclopentadiene Pyrolysis: A DFT Study

Wang, Dong, Violi, Angela, Kim, Do Hyong, Mullholland, James A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 112 KB

english, 2006

40

An Anomalous Bond Angle in (116)H 2 . Theoretical Evidence for Supervalent Hybridization

Nash, Clinton S., Crockett, Wesley W.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 39 KB

english, 2006

41

Is the Hypothiocyanite Anion (OSCN) - the Major Product in the Peroxidase Catalyzed Oxidation of the Thiocyanate Anion (SCN) - ? A Joint Experimental and Theoretical Study

Dua, Suresh, Maclean, Micheal J., Fitzgerald, Mark, McAnoy, Andrew M., Bowie, John H.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 100 KB

english, 2006