Volume 105; Issue 10

Journal of Physical Chemistry A

Volume 105; Issue 10

1

An Extremely Small Reorganization Energy of Electron Transfer in Porphyrin−Fullerene Dyad

Imahori, Hiroshi, Tkachenko, Nikolai V., Vehmanen, Visa, Tamaki, Koichi, Lemmetyinen, Helge, Sakata, Yoshiteru, Fukuzumi, Shunichi

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 101 KB

english, 2001

2

Molecular Dynamics Simulations of Dimethyl Sulfoxide and Dimethyl Sulfoxide−Water Mixture

Vishnyakov, Aleksey, Lyubartsev, Alexander P., Laaksonen, Aatto

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 722 KB

english, 2001

3

A New ab-Initio Approach for NMR Chemical Shifts in Periodic Systems

Sebastiani, Daniel, Parrinello, Michele

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 110 KB

english, 2001

4

Proton Potential in Acetylacetone

Mavri, Janez, Grdadolnik, Jože

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 56 KB

english, 2001

5

Solvation of Mg(ClO 4 ) 2 in Deuterated Acetonitrile Studied by Means of Vibrational Spectroscopy

Cha, Jae-Nam, Cheong, Byeong-Seo, Cho, Han-Gook

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 103 KB

english, 2001

6

A Combined Experimental and Theoretical Study of the Homogeneous, Unimolecular Decomposition Kinetics of 3-Chloropivalic Acid in the Gas Phase

Chuchani, Gabriel, Rotinov, Alexandra, Andrés, Juan, Domingo, Luís R., Safont, V. Sixte

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 148 KB

english, 2001

7

Theoretical Study of Uracil Tautomers. 2. Interaction with Water

Kryachko, Eugene S., Nguyen, Minh Tho, Zeegers-Huyskens, Thérèse

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 161 KB

english, 2001

8

Charge-Transfer and Non-Charge-Transfer Processes Competing in the Sensitization of Singlet Oxygen: Formation of O 2 ( 1 Σ g+ ), O 2 ( 1 Δ g ), and O 2 ( 3 Σ g- ) during Oxygen Quenching of Triplet Excited Naphthalene Derivatives †

Schmidt, Reinhard, Shafii, Farokh, Schweitzer, Claude, Abdel-Shafi, Ayman A., Wilkinson, Francis

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 172 KB

english, 2001

9

Fukui Indices from Perturbed Kohn−Sham Orbitals and Regional Softness from Mayer Atomic Valences

Mineva, T., Parvanov, V., Petrov, I., Neshev, N., Russo, N.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 93 KB

english, 2001

10

Synthesis and Excited State Dynamics of μ-Oxo Group IV Metal Phthalocyanine Dimers: A Laser Photoexcitation Study

Pelliccioli, Anna Paola, Henbest, Kevin, Kwag, Gwanghoon, Carvagno, Terri R., Kenney, Malcolm E., Rodgers, Michael A. J.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 154 KB

english, 2001

11

Effect of Basis Set Superposition Error (BSSE) upon ab Initio Calculations of Organic Transition States

Kobko, Nadya, Dannenberg, J. J.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 73 KB

english, 2001

12

Thermal Decomposition Pathways and Rates for Silane, Chlorosilane, Dichlorosilane, and Trichlorosilane

Walch, Stephen P., Dateo, Christopher E.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 103 KB

english, 2001

13

An Accurate Description of the LiNe X 2 Σ + , A 2 Π, and B 2 Σ + States

Kerkines, Ioannis S. K., Mavridis, Aristides

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 120 KB

english, 2001

14

Ab Initio Study of the Intermolecular Interactions in Small Benzene Clusters: The Equilibrium Structures of Trimer, Tetramer, and Pentamer

Gonzalez, Carlos, Lim, Edward C.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 50 KB

english, 2001

15

Excited-State Intramolecular Proton Transfer in 10-Hydroxybenzo[h]quinoline

Chou, Pi-Tai, Chen, Youn-Chan, Yu, Wei-Shan, Chou, Yi-Hsuan, Wei, Ching-Yen, Cheng, Yi-Ming

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 144 KB

english, 2001

16

Time-Resolved Area-Normalized Emission Spectroscopy (TRANES): A Novel Method for Confirming Emission from Two Excited States

Koti, A. S. R., Krishna, M. M. G., Periasamy, N.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 71 KB

english, 2001

17

Optimal Control of Catalytic Methanol Conversion to Formaldehyde

Faliks, A., Yetter, R. A., Floudas, C. A., Bernasek, S. L., Fransson, M., Rabitz, H.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 75 KB

english, 2001

18

Theoretical Studies on the Potential Energy Surfaces of N 8 Clusters

Li, Qian Shu, Wang, Li Jie

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 91 KB

english, 2001

19

Map for the Relaxation Dynamics of Hot Photoelectrons Injected into Liquid Water via Anion Threshold Photodetachment and above Threshold Solvent Ionization

Vilchiz, Victor H., Kloepfer, Jeremiah A., Germaine, Amy C., Lenchenkov, Victor A., Bradforth, Stephen E.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 665 KB

english, 2001

20

New Insights in Chemical Reactivity by Means of Electron Pairing Analysis

Poater, Jordi, Solà, Miquel, Duran, Miquel, Fradera, Xavier

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 140 KB

english, 2001

21

Kinetic Study of the Mechanism of the Low-Temperature Pyrolysis of Vinyl Bromide

Laws, Patricia Ann, Hayley, Bradley D., Anthony, Lori M., Roscoe, John M.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 88 KB

english, 2001

22

Interaction of Dichloromethane with Palladium Complexes: A Comparative Symmetry-Adapted Perturbation Theory, Supermolecule, and Self-Consistent Reaction Field Study

Visentin, Thierry, Kochanski, Elise, Moszynski, Robert, Dedieu, Alain

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 80 KB

english, 2001

23

Charge-Transfer Complexes between the Amines (CH 3 ) n NH 3- n ( n = 0−3) and the ClF Molecule: An ab Initio and Density Functional Study on the Intermolecular Interaction

Karpfen, Alfred

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 91 KB

english, 2001

24

Solvent−Solute Interactions Probed by Picosecond Transient Raman Spectroscopy: Vibrational Relaxation and Conformational Dynamics in S 1trans -4,4‘-Diphenylstilbene

Leonard, James D., Gustafson, Terry L.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 100 KB

english, 2001

25

Evidence of a Double Surface Crossing between Open- and Closed-Shell Surfaces in the Photodissociation of Cyclopropyl Iodide

Arnold, Pamela A., Cosofret, Bogdan R., Dylewski, Scott M., Houston, Paul L., Carpenter, Barry K.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 430 KB

english, 2001

26

Collision-Induced Dissociation in Quadrupole Ion Traps: Application of a Thermal Model to Diatomic Ions

Goeringer, Douglas E., Duckworth, Douglas C., McLuckey, Scott A.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 85 KB

english, 2001

27

Spectroscopy of Hydrothermal Reactions 15. The pH and Counterion Effects on the Decarboxylation Kinetics of the Malonate System

Gunawardena, N. R., Brill, T. B.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 72 KB

english, 2001

28

Molecular Structure of 2-Butanimine, an Unstable Imine, as Studied by Gas Electron Diffraction Combined with MP2 and DFT Calculations

Egawa, Toru, Konaka, Shigehiro

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 95 KB

english, 2001

29

Quasiclassical Kinetics of the H 2 + H 2 Reaction and Dissociation

Ceballos, A., Garcia, E., Rodriguez, A., Laganà, A.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 152 KB

english, 2001

30

Direct Observation of Resonance Motion in Complex Elimination Reactions: Femtosecond Coherent Dynamics in Reduced Space

Kötting, Carsten, Diau, Eric W.-G., Baldwin, John E., Zewail, Ahmed H.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 392 KB

english, 2001

31

Comment on “Experimental Determination of the Dependence of OH Radical Yield on Photon Energy: A Comparison with Theoretical Simulations” by Fulford et al. ( J. Phys. Chem. A 1999, 103 , 11345−11349)

Meesungnoen, Jintana, Filali-Mouhim, Abdelali, Mankhetkorn, Samlee, Jay-Gerin, Jean-Paul

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 32 KB

english, 2001

32

Methane to Methanethiol Conversion by FeS + . A Combined Experimental and Theoretical Study †

Bärsch, Susanne, Schröder, Detlef, Schwarz, Helmut, Armentrout, P. B.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 152 KB

english, 2001

33

Silylene Does React with Carbon Monoxide: Some Gas-Phase Kinetic and Theoretical Studies

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

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 78 KB

english, 2001

34

Electronic Structure-Factor, Density Matrices, and Electron Energy Loss Spectroscopy of Conjugated Oligomers

Chernyak, V., Volkov, S. N., Mukamel, S.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 4.16 MB

english, 2001

35

Observation of the Turnover between the Solvent Friction (Overdamped) and Tunneling (Nonadiabatic) Charge-Transfer Mechanisms for a Au/Fe(CN) 63-/4- Electrode Process and Evidence for a Freezing Out of the Marcus Barrier

Khoshtariya, Dimitri E., Dolidze, Tina D., Zusman, Leonid D., Waldeck, David H.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 194 KB

english, 2001

36

Femtosecond Fluorescence Anisotropy Studies of Solvation-Induced Intraligand Charge Transfer in Photoexcited Aluminum(III) Tris(8-hydroxyquinoline)

van Veldhoven, E., Zhang, H., Glasbeek, M.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 65 KB

english, 2001

37

Infrared Spectroscopic Studies of Binary Solutions of Nitric Acid and Water and Ternary Solutions of Nitric Acid, Sulfuric Acid, and Water at Room Temperature: Evidence for Molecular Nitric Acid at the Surface

Yang, Husheng, Finlayson-Pitts, Barbara J.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 107 KB

english, 2001

38

Interaction of Dichloromethane with the Coordination Sphere of Palladium Complexes: Toward a First Solvation Shell Model

Visentin, Thierry, Kochanski, Elise, Moszynski, Robert, Dedieu, Alain

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 90 KB

english, 2001

39

Synthesis of Monomeric Me 2 GaD via a β -Hydrogen Elimination at High Temperatures. A Matrix-Isolation Study

Müller, Jens, Wittig, Bob, Bendix, Sabine

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 64 KB

english, 2001

40

Proton Transfer Dynamics in Acetylacetone: A Mixed Quantum-Classical Simulation of Vibrational Spectra

Mavri, Janez, Grdadolnik, Jože

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 73 KB

english, 2001

41

Quantum Chemical Characterization of Singlet and Triplet Didehydroindenes

Cramer, Christopher J., Thompson, Jason

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 77 KB

english, 2001

42

Ultrafast Surface Dynamics Studied with Femtosecond Sum Frequency Generation

Roke, Sylvie, Kleyn, Aart W., Bonn, Mischa

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 65 KB

english, 2001

43

An Infrared and X-ray Absorption Study of the Equilibria and Structures of Chromate, Bichromate, and Dichromate in Ambient Aqueous Solutions

Hoffmann, Markus M., Darab, John G., Fulton, John L.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 147 KB

english, 2001

44

Regioreversed Thermal and Photochemical Reduction of 10-Methylacridinium and 1-Methylquinolinium Ions by Organosilanes and Oraganostannanes

Fukuzumi, Shunichi, Fujita, Morifumi, Noura, Souta, Ohkubo, Kei, Suenobu, Tomoyoshi, Araki, Yasuyuki, Ito, Osamu

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 160 KB

english, 2001

45

Ab Initio MO Study of the Triplet C 3 H 4 Potential Energy Surface and the Reaction of C( 3 P j ) with Ethylene, C 2 H 4

Le, Trung Ngoc, Lee, Hwa-yu, Mebel, Alexander M., Kaiser, Ralf I.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 301 KB

english, 2001

46

Infrared Spectroscopic Investigation of the Heterogeneous Reaction of HNO 3 and NaCl(100)

Sporleder, David, Ewing, George E.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 140 KB

english, 2001

47

Determination of Rate Constants of Formation of O 2 ( 1 Σ g + ), O 2 ( 1 Δ g ), and O 2 ( 3 Σ g- ) in the Quenching of Triplet States by O 2 for Compounds with Incomplete Intersystem Crossing †

Shafii, Farokh, Schmidt, Reinhard

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 86 KB

english, 2001

48

Direct Dynamic Studies on Tropospheric Reactivity of Fluorinated Ethanes: Scope and Limitations of the General Reaction Parameter Method

Sekušak, S., Sabljić, A.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 195 KB

english, 2001

49

Photochemistry of 2,2,4,4-Tetramethyl-3-thietan-1-ylidene: A Heterocyclic Carbene with an Unusually Short Lifetime and Evidence for a Nonclassical Structure

Snoonian, John R., Platz, Matthew S.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 103 KB

english, 2001

50

A Simple Model to Predict Preferable Aldol Products from Unsymmetrical Ketones Using Local Hard−Soft Acid−Base Concept

Roy, Ram Kinkar, Tajima, Nobuo, Hirao, Kimihiko

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 96 KB

english, 2001

51

Reaction Dynamics of a Photochromic Fluorescing Dithienylethene

Ern, J., Bens, A. T., Martin, H.-D., Mukamel, S., Tretiak, S., Tsyganenko, K., Kuldova, K., Trommsdorff, H. P., Kryschi, C.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 122 KB

english, 2001

52

Thermochemical Values of Oxygen-Containing Compounds from ab Initio Calculations: 2. High Accuracy Enthalpies of Formation of Alcohols and Ethers

DeTar, DeLos F.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 79 KB

english, 2001

53

Molecular Dynamics Simulation of Liquid H 2 O, MeOH, EtOH, Si(OMe) 4 , and Si(OEt) 4 , as a Function of Temperature and Pressure

Pereira, J. C. G., Catlow, C. R. A., Price, G. D.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 269 KB

english, 2001

54

Reproducing Gaussian-3 Total Energy Using Fitted Atomic Correlation Parameters for the Rapid Estimation of Correlation Energy from Partial Charges Method and Hartree−Fock Results

Kristyán, Sándor, Ruzsinszky, Adrienn, Csonka, Gábor I.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 89 KB

english, 2001

55

Electronic Structures of Very Strong, Neutral Bases

Novak, Igor, Wei, Xuming, Chin, Wee Shong

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 108 KB

english, 2001

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