Volume 108; Issue 18

Journal of Physical Chemistry A

Volume 108; Issue 18

1

The Multiplicity, Strength, and Nature of the Interaction of Nucleobases with Alkaline and Alkaline Earth Metal Cations: A Density Functional Theory Investigation

Zhu, Weiliang, Luo, Xiaomin, Puah, Chum Mok, Tan, Xiaojian, Shen, Jianhua, Gu, Jiande, Chen, Kaixian, Jiang, Hualiang

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 225 KB

english, 2004

2

Hydrogen Bonding in Supercritical Ethanol Assessed by Infrared and Raman Spectroscopies

Lalanne, P., Andanson, J. M., Soetens, J.-C., Tassaing, T., Danten, Y., Besnard, M.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 164 KB

english, 2004

3

Kinetic Analysis of Reactions of p -Anisidine and N -Methyl- p -anisidine Cation Radicals in Acetonitrile Using an Electron-Transfer Stopped-Flow Method

Goto, Masashi, Otsuka, Koji, Chen, Xi, Tao, Ying, Oyama, Munetaka

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 158 KB

english, 2004

4

Molecular Orbital Analysis in Evaluation of Electron-Transfer Matrix Element by Koopmans' Theory

Lu, Shen-Zhuang, Li, Xiang-Yuan, Liu, Ji-Feng

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 129 KB

english, 2004

5

Nucleophilic Attack at Selenium in Diselenides and Selenosulfides. A Computational Study

Bachrach, Steven M., Demoin, Dustin W., Luk, Michelle, Miller, James V.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 167 KB

english, 2004

6

Determination of the Conformational Flexibility of Methyl α-Cellobioside in Solution by NMR Spectroscopy and Molecular Simulations

Larsson, E. Andreas, Staaf, Mikael, Söderman, Peter, Höög, Christer, Widmalm, Göran

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 105 KB

english, 2004

7

Study of the Ionic Fragmentation of Shallow- and Core-Excited Fluorocarbonylsulfenyl Chloride, FC(O)SCl: Observation of a New Three-Body Dissociation Mechanism

Erben, Mauricio F., Romano, Rosana M., Della Védova, Carlos O.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 367 KB

english, 2004

8

Theoretical Investigation of Superelectrophilic Fluorooxonium Dications FOH 32+ and F 2 OH 22+ : Comparison with Parent H 4 O 2+ Dication 1

Reddy, V. Prakash, Sinn, Ekkehard, Olah, George A., Surya Prakash, G. K., Rasul, Golam

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 71 KB

english, 2004

9

Azonine, a “Nearly” Forgotten Aromatic Molecule

Somers, K. R. F., Kryachko, E. S., Ceulemans, A.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 254 KB

english, 2004

10

Marked Increments of Stability and Proton Affinity of the Protonated, Zwitterionic Glycine Induced by the Attachment of Two Excess Electrons

Ai, Hongqi, Bu, Yuxiang, Li, Ping, Sun, Lixiang

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 114 KB

english, 2004

11

The Photophysics of Free-Base Hemiporphyrazine: A Theoretical Study

Persico, Verdiana, Carotenuto, Maurizio, Peluso, Andrea

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 84 KB

english, 2004

12

Spin Multiplicity Effects on the Second Hyperpolarizability of an Open-Shell Neutral π-Conjugated System

Nakano, Masayoshi, Nitta, Tomoshige, Yamaguchi, Kizashi, Champagne, Benoît, Botek, Edith

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 377 KB

english, 2004

13

Efficient Molecular Mechanics for Chemical Reactions: Multiconfiguration Molecular Mechanics Using Partial Electronic Structure Hessians

Lin, Hai, Pu, Jingzhi, Albu, Titus V., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 137 KB

english, 2004

14

Calculating Cumulene/Poly-yne Isomerization Energies

Pomerantz, Andrew E., Han, Joseph H., Musgrave, Charles B.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 70 KB

english, 2004

15

Enhanced Time-Resolved Fourier Transform Infrared Spectroscopic Imaging for Reversible Dynamics

Bhargava, Rohit, Levin, Ira W.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 163 KB

english, 2004

16

A Cluster Study of Cl 2- Microhydration: Size-Dependent Competition between Symmetrical H-Bonding to the Anion and the Formation of Cyclic Water Networks in the Cl 2- ·1−5(H 2 O) Series

Price, Erica A., Hammer, Nathan I., Johnson, Mark A.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 132 KB

english, 2004

17

Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues

Chamorro, Eduardo E., Notario, Rafael

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 247 KB

english, 2004

18

Studies of Population Analysis at the Correlated Level: Determination of Three-Center Bond Indices

Lain, Luis, Torre, Alicia, Bochicchio, Roberto

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 59 KB

english, 2004

19

Hydrogen Elimination from Ethylene by Laser-Ablated Zr Atoms: An Infrared Spectroscopic Investigation of the Reaction Intermediates in a Solid Argon Matrix

Cho, Han-Gook, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 146 KB

english, 2004

20

Photodissociation of Solvated Metal Cation Complexes Mg + (OCNC 2 H 5 ) n ( n = 1−3)

Sun, Ju-Long, Liu, Haichuan, Yin, Hong-Ming, Han, Ke-Li, Yang, Shihe

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 197 KB

english, 2004

21

Time-Resolved Gas-Phase Kinetic and Quantum Chemical Studies of Reactions of Silylene with Chlorine-Containing Species. 1. HCl

Becerra, Rosa, Cannady, J. Pat, Walsh, Robin

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 87 KB

english, 2004

22

Through-Bonds and Through-Space Solid-State NMR Correlations at Natural Isotopic Abundance: Signal Assignment and Structural Study of Simvastatin

Brus, Jiri, Jegorov, Alexandr

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 369 KB

english, 2004

23

Direct Observation of the Forbidden Hydrogen Atom Adduct to Acetonitrile: A Neutralization−Reionization Mass Spectrometric and CCSD(T) ab Initio/RRKM Study

Chen, Xiaohong, Syrstad, Erik A., Tureček, František

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 232 KB

english, 2004

24

Dual Emission of 4-(1 H -Pyrrol-1-yl)benzonitrile Clusters with Acetonitrile in a Supersonic Jet and Its Absence in Phenylpyrrole Clusters

Belau, Leonid, Haas, Yehuda, Rettig, Wolfgang

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 327 KB

english, 2004

25

The Formation of Cyanoketene (NCCHCO) and the Isomer NCCCHO from Anionic Precursors in the Gas Phase. The Rearrangement of NCCCHO to NCCHCO

McAnoy, Andrew M., Bowie, John H., Dua, Suresh

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 198 KB

english, 2004

26

Ab Initio Quantum Chemical Investigation of the Spin States of Some Fused Ring Systems

Datta, Sambhu N., Jha, Praket P., Ali, Md. Ehesan

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 292 KB

english, 2004

27

Density Functional Theory Calculations of Vibrational Absorption and Circular Dichroism Spectra of Dimethyl- l -tartrate

Buffeteau, Thierry, Ducasse, Laurent, Brizard, Aurélie, Huc, Ivan, Oda, Reiko

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 202 KB

english, 2004

28

Increasing Normal Modes Analysis Accuracy: The SPASIBA Spectroscopic Force Field Introduced into the CHARMM Program

Lagant, P., Nolde, D., Stote, R., Vergoten, G., Karplus, M.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 146 KB

english, 2004

29

A Theoretical Study of the Reaction of GeH 2 with CO 2 and the Dissociation Paths of the Reaction Products

So, Suk Ping, Li, Wai-Kee

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 106 KB

english, 2004

30

Accurate Vibrational Spectra of Large Molecules by Density Functional Computations beyond the Harmonic Approximation: The Case of Azabenzenes

Barone, Vincenzo

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 39 KB

english, 2004

31

Infrared Spectra of H 2 Molecules Near H Atoms Trapped in Solid H 2

Andrews, Lester, Wang, Xuefeng

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 85 KB

english, 2004

32

Accurate Determination of the Equilibrium and Vibrationally Averaged Structural and Molecular Properties of Difluoromethanimine (F 2 CNH) from ab Initio Calculations

Puzzarini, Cristina, Gambi, Alberto

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 71 KB

english, 2004

33

Theoretical Study on Static Second Hyperpolarizabilities for Several π-Conjugated Systems Including Nitrogen Atoms: Effects of Charged Defects and Extension of π-Conjugation

Yamada, Satoru, Nakano, Masayoshi, Takahata, Masahiro, Kishi, Ryohei, Nitta, Tomoshige, Yamaguchi, Kizashi

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 165 KB

english, 2004

34

Investigation of Ion−Molecule Reactions via Femtosecond Excitation and Ionization of [Tetrakis(dimethylamino)ethylene] n ≥1

Sorgues, S., Mestdagh, J.-M., Gloaguen, E., Visticot, J.-P., Heninger, M., Mestdagh, H., Soep, B.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 174 KB

english, 2004

35

129 Xe Nuclear Shielding and Diffusion in the A and C* Phases of a Chiral Smectogen

Cifelli, Mario, Saunavaara, Jani, Jokisaari, Jukka, Veracini, Carlo A.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 82 KB

english, 2004

36

Acid−Base Behavior Study of Glycinamide Using Density Functional Theory

Li, Ping, Bu, Yuxiang, Ai, Hongqi, Cao, Zhaohua

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 359 KB

english, 2004

37

Resonance Raman Spectroscopic and Density Functional Theory Study of Benzoin Diethyl Phosphate

Chan, Wing Sum, Ma, Chensheng, Kwok, Wai Ming, Zuo, Peng, Phillips, David Lee

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 231 KB

english, 2004