Volume 105; Issue 41

Journal of Physical Chemistry A

Volume 105; Issue 41

1

Molecular Scale Rectifier: Theoretical Study

Majumder, Chiranjib, Mizuseki, Hiroshi, Kawazoe, Yoshiyuki

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 276 KB

english, 2001

2

ReaxFF: A Reactive Force Field for Hydrocarbons

van Duin, Adri C. T., Dasgupta, Siddharth, Lorant, Francois, Goddard, William A.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 880 KB

english, 2001

3

Observations on the Interpretation and Analysis of Sulfuric Acid Hydrate Infrared Spectra

Nash, Karen L., Sully, K. Jessica, Horn, Andrew B.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 59 KB

english, 2001

4

Intrinsic Basicities of Phosphorus Imines and Ylides: A Theoretical Study

Koppel, Ilmar A., Schwesinger, Reinhard, Breuer, Thomas, Burk, Peeter, Herodes, Koit, Koppel, Ivar, Leito, Ivo, Mishima, Masaaki

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 132 KB

english, 2001

5

Patterns of Ring Currents in Conjugated Molecules: A Few-Electron Model Based on Orbital Contributions

Steiner, E., Fowler, P. W.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 211 KB

english, 2001

6

Mechanism of Dissolution of Neutral Silica Surfaces: Including Effect of Self-Healing

Pelmenschikov, Alexander, Leszczynski, Jerzy, Pettersson, Lars G. M.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 98 KB

english, 2001

7

Potential Energy Surface of SOCl 3-

Bachrach, Steven M., Hayes, Joseph M., Check, Catherine E., Sunderlin, Lee S.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 41 KB

english, 2001

8

Structures, Intramolecular Rotation Barriers, and Thermochemical Properties: Ethanol, α-Monoethanols, Dichloroethanols, and Corresponding Radicals Derived from H Atom Loss

Sun, Hongyan, Bozzelli, Joseph W.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 130 KB

english, 2001

9

On the Rovibrational Partition Function of Molecular Hydrogen at High Temperatures

Riganelli, Antonio, Prudente, Frederico V., Varandas, António J. C.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 71 KB

english, 2001

10

Structural Investigations on Octaethylporphyrin Using Density Functional Theory and Polarization-Sensitive Resonance Coherent Anti-Stokes Raman Scattering Spectroscopy

Schlücker, S., Koster, J., Nissum, M., Popp, J., Kiefer, W.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 162 KB

english, 2001

11

Direct Measurement of Fast Electron Spin−Lattice Relaxation: Method and Application to Nitroxide Radical Solutions and Gd 3+ Contrast Agents

Atsarkin, V. A., Demidov, V. V., Vasneva, G. A., Odintsov, B. M., Belford, R. L., Radüchel, B., Clarkson, R. B.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 68 KB

english, 2001

12

Theoretical Study on Triplet Potential Energy Surface of the CH( 2 Π) + NO 2 Reaction

Tao, Yu-guo, Ding, Yi-hong, Li, Ze-sheng, Huang, Xu-ri, Sun, Chia-Chung

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 342 KB

english, 2001

13

An ab Initio Molecular Orbital and Dynamics Study on Penning Ionization of Ar with He Metastables(He*(2 1 S,2 3 S)) into the Spin−Orbit Ar + ( 2 P 3/2 , 2 P 1/2 ) States

Ishida, Toshimasa, Katagiri, Hideki

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 135 KB

english, 2001

14

Radiolysis of TcO 4- in Alkaline, Nitrate Solutions: Reduction by NO 32-

Lukens,, Wayne W., Bucher, Jerome J., Edelstein, Norman M., Shuh, David K.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 56 KB

english, 2001

15

Kinetics of a Diels−Alder Reaction of Maleic Anhydride and Isoprene in Supercritical CO 2

Glebov, Evgeni M., Krishtopa, Larisa G., Stepanov, Victor, Krasnoperov, Lev N.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 86 KB

english, 2001

16

Structure, Conformations, and Internal Hydrogen Bonding in Gaseous 4-Fluorobutan-1-ol. Gas-Phase Electron Diffraction and Ab Initio Study

Richardson, Alan D., Hedberg, Kenneth, Winter, Rolf W., Gard, Gary L.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 90 KB

english, 2001

17

Formation of Nitrile Ylide by Addition of Carbene with Acetonitrile in a Low-Temperature Argon Matrix

Naito, Ikuo, Nakamura, Kazuki, Kumagai, Tsutomu, Oku, Akira, Hori, Kenzi, Matsuda, Kenji, Iwamura, Hiizu

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 5 KB

english, 2001

18

A Superexchange-Mediated Sequential Hopping Theory for Charge Transfer in DNA

Li, Xin-Qi, Zhang, Houyu, Yan, YiJing

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 57 KB

english, 2001

19

Effect of Spin-Surface Crossing on the Kinetics of Sequential Ligation of Ru + with Ammonia in the Gas Phase at Room Temperature

Gorelsky, S. I., Lavrov, V. V., Koyanagi, G. K., Hopkinson, A. C., Bohme, D. K.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 75 KB

english, 2001

20

Reorientation Dynamics of Rhodamine 640 in Normal Alcohols: Measurement of the Length and Time Scale of Transient Local Heating in Solution

Dela Cruz, J. L., Blanchard, G. J.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 95 KB

english, 2001

21

Resonance Raman Spectroscopy of Mass Selected Chromium Trimers in an Argon Matrix

Fang, Li, Davis, Ben, Lu, Haiyan, Lombardi, John R.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 48 KB

english, 2001

22

Chiral Molecules with Achiral Excited States: A Computational Study of 1,3-Dimethylallene

Deretey, Eugen, Shapiro, Moshe, Brumer, Paul

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 197 KB

english, 2001

23

Structure of Hydrogen-Bonded Clusters of 7-Azaindole Studied by IR Dip Spectroscopy and ab Initio Molecular Orbital Calculation

Yokoyama, Hiroshi, Watanabe, Hidekazu, Omi, Takuichiro, Ishiuchi, Shun-ichi, Fujii, Masaaki

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 152 KB

english, 2001

24

Molecular Dynamics Simulations of Liquid Nitromethane

Sorescu, Dan C., Rice, Betsy M., Thompson, Donald L.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 153 KB

english, 2001

25

The Reaction Probability of OH on Organic Surfaces of Tropospheric Interest

Bertram, Allan K., Ivanov, Andrey V., Hunter, Martin, Molina, Luisa T., Molina, Mario J.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 172 KB

english, 2001

26

Ab Initio Quantum Chemical Studies of Reactions in Astrophysical Ices 3. Reactions of HOCH 2 NH 2 Formed in H 2 CO/NH 3 /H 2 O Ices

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 163 KB

english, 2001

27

Theoretical Study of the Photodissociation and Hydrogenation of the Fluorene Cation

Szczepanski, Jan, Dibben, Mark J., Pearson, Wright, Eyler, John R., Vala, Martin

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 111 KB

english, 2001

28

Topological Analysis of Multiple Metal−Metal Bonds in Dimers of the M 2 (Formamidinate) 4 Type with M = Nb, Mo, Tc, Ru, Rh, and Pd

Llusar, R., Beltrán, A., Andrés, J., Fuster, F., Silvi, B.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 101 KB

english, 2001

29

Transferability and Physicochemical Interpretation of Canonical Force Fields in Redundant Internal Coordinates: Pyridazine and 3,6-Dichloropyridazine

Vázquez, J., López González, Juan J., Márquez, Fernando, Martínez Torres, Emilio, Boggs, James E.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 122 KB

english, 2001

30

Estimation of the Interaction-Induced Effects on the Far-Infrared and Infrared Correlation Functions of HCl Dissolved in CCl 4 : A Molecular Dynamics Study

Chatzis, George, Samios, Jannis

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 73 KB

english, 2001

31

Ab Initio Calculations on the (1) 2 Δ Excited State and Low-Lying Quartet States of Ga·N 2 : Simulation of Its LIF Spectrum

Lee, Edmond P. F., Dyke, John M., Mok, Daniel K. W., Claridge, Robert P., Chau, Foo-Tim

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 109 KB

english, 2001

32

Ab Initio Study of the Structure and Polarizability of Sulfur Clusters, S n ( n = 2−12)

Millefiori, S., Alparone, A.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 166 KB

english, 2001

33

Rate Coefficients and Mechanistic Analysis for Reaction of OH with Vinyl Chloride between 293 and 730 K

Yamada, Takahiro, Siraj, Masud, Taylor, Philip H., Peng, Jingping, Hu, Xiaohua, Marshall, Paul

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 105 KB

english, 2001

34

Molecular Design for Octupolar Nonlinear Optical Systems: An ab Initio Study of First Hyperpolarizabilities of Symmetrically Heteroaromatic-Substituted Triazines

Zhu, Weihua, Wu, Guo-shi

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 77 KB

english, 2001

35

Diffusivity and Conductivity of a Solvent Primitive Model Electrolyte in a Nanopore by Equilibrium and Nonequilibrium Molecular Dynamics Simulations

Tang, Yuk Wai, Szalai, István, Chan, Kwong-Yu

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 90 KB

english, 2001

36

Nonisotropic Excitation Energy Transport in Organized Molecular Systems: Monte Carlo Simulation-Based Analysis of Fluorescence and Fluorescence Anisotropy Decay

Yatskou, Mikalai M., Donker, Harry, Novikov, Eugene G., Koehorst, Rob B. M., van Hoek, Arie, Apanasovich, Vladimir V., Schaafsma, Tjeerd J.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 189 KB

english, 2001

37

Modeling of the Tridentate Amorphous Silica Ligand

Garrot, Jean-Michel, Lepetit, Christine, Che, Michel, Chaquin, Patrick

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 431 KB

english, 2001

38

Molecular Structure and Torsional Potential of trans -Azobenzene. A Gas Electron Diffraction Study

Tsuji, Takemasa, Takashima, Hiroyuki, Takeuchi, Hiroshi, Egawa, Toru, Konaka, Shigehiro

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 76 KB

english, 2001

39

Valence-State Atoms in Molecules. 6. Universal Ionic−Covalent Potential Energy Curves

von Szentpály, László, Gardner, Devon O. Niel

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 240 KB

english, 2001

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