Volume 114; Issue 6

Journal of Physical Chemistry A

Volume 114; Issue 6

1

Molecular Dynamics Simulation for the Structure of the Water Chain in a Transmembrane Peptide Nanotube

Liu, Jian, Fan, Jianfen, Tang, Min, Zhou, Weiqun

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 4.89 MB

english, 2010

2

Radicals from the Gas-Phase Pyrolysis of Catechol: 1. o -Semiquinone and ipso -Catechol Radicals

Khachatryan, Lavrent, Adounkpe, Julien, Asatryan, Rubik, Dellinger, Barry

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.19 MB

english, 2010

3

Binuclear Nickel Carbonyl Thiocarbonyls: Metal−Metal Multiple Bonds versus Four-Electron Donor Thiocarbonyl Groups

Zhang, Zhong, Li, Qian-shu, Xie, Yaoming, King, R. Bruce, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.43 MB

english, 2010

4

Influence of the Substituents on the Structure and Properties of Benzoxaboroles

Adamczyk-Woźniak, Agnieszka, Cyrański, Michał K., Jakubczyk, Michał, Klimentowska, Paulina, Koll, Aleksander, Kołodziejczak, Jerzy, Pojmaj, Grzegorz, Żubrowska, Anna, Żukowska, Grażyna Z., Sporzy

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 558 KB

english, 2010

5

Comparison of the Auxiliary Density Perturbation Theory and the Noniterative Approximation to the Coupled Perturbed Kohn−Sham Method: Case Study of the Polarizabilities of Disubstituted Azoarene Molecules

Shedge, Sapana V., Carmona-Espíndola, Javier, Pal, Sourav, Köster, Andreas M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 812 KB

english, 2010

6

Ab Initio and DFT Studies on Methanol−Water Clusters

Mandal, Abhishek, Prakash, Muthuramalingam, Kumar, Ravva Mahesh, Parthasarathi, Ramakrishnan, Subramanian, Venkatesan

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.04 MB

english, 2010

7

Infrared Spectra of MF 2 , MF 2+ , MF 4− , MF 3 , and M 2 F 6 Molecules (M = Sc, Y, La) in Solid Argon

Wang, Xuefeng, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 626 KB

english, 2010

8

Car−Parrinello Molecular Dynamics Study of the Intramolecular Vibrational Mode-Sensitive Double Proton-Transfer Mechanisms in Porphycene

Walewski, Łukasz, Waluk, Jacek, Lesyng, Bogdan

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 244 KB

english, 2010

9

Carbonic Acid Formation from Reaction of Carbon Dioxide and Water Coordinated to Al(OH) 3 : A Quantum Chemical Study

Baltrusaitis, Jonas, Grassian, Vicki H.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.02 MB

english, 2010

10

Density Functional Study of the Proton Transfer Effect on Vibrations of Strong (Short) Intermolecular O−H···N/O − ···H−N + Hydrogen Bonds in Aprotic Solvents

Kong, Shushu, Shenderovich, Ilja G., Vener, Mikhail V.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 675 KB

english, 2010

11

Theoretical Study of the Pyrolysis of Methyltrichlorosilane in the Gas Phase. 3. Reaction Rate Constant Calculations

Ge, Yingbin, Gordon, Mark S., Battaglia, Francine, Fox, Rodney O.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 366 KB

english, 2010

12

Relationships between Cumulant and Spin-Density Matrices: Application to the Decomposition of Spin

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

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 91 KB

english, 2010

13

Rare Gas−Benzene−Rare Gas Interactions: Structural Properties and Dynamic Behavior

Albertí, Margarita

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 775 KB

english, 2010

14

Microwave and Quantum Chemical Study of Propargyl Thiocyanate (HC≡CCH 2 SC≡N)

Møllendal, Harald, Konovalov, Alexey, Guillemin, Jean-Claude

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 237 KB

english, 2010

15

Photoelectron Imaging of Cyanovinylidene and Cyanoacetylene Anions

Goebbert, Daniel J., Khuseynov, Dmitry, Sanov, Andrei

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.23 MB

english, 2010

16

Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions

da Silva, Gabriel, Cole, John A., Bozzelli, Joseph W.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.44 MB

english, 2010

17

Ab Initio Study of Bond Characteristics and Magnetic Properties of Mixed-Sandwich V n Bz m Cp k Clusters

Zhang, Xiuyun, Wang, Jinlan

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.61 MB

english, 2010

18

Theoretical Infrared and Terahertz Spectra of an RDX/Aluminum Complex

Guadarrama-Pérez, Carlos, Martínez de La Hoz, Julibeth M., Balbuena, Perla B.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 4.23 MB

english, 2010

19

On the Binding of SF 6 to Cucurbit[6]uril Host: Density Functional Investigations

Pinjari, Rahul V., Gejji, Shridhar P.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.31 MB

english, 2010

20

Response of Observables for Cold Anionic Water Clusters to Cluster Thermal History

Madarász, Ádám, Rossky, Peter J., Turi, László

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 583 KB

english, 2010

21

Ab Initio Prediction of Amorphous B 84

Shang, Bo, Yuan, Lan-Feng, Zeng, Xiao Cheng, Yang, Jinlong

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.89 MB

english, 2010

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