Volume 112; Issue 10

Journal of Physical Chemistry A

Volume 112; Issue 10

1

Conformations of Allyl Amine: Theory vs Experiment†

Kim, Sunghwan, Xie, Yaoming, Schaefer, Henry F., Galabov, Boris, Leininger, Matthew L., Durig, James R.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 54 KB

english, 2008

2

Chromium Aromatic Hydrocarbon Sandwich Molecules and the Eighteen-Electron Rule†

Philpott, Michael R., Kawazoe, Yoshiyuki

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 528 KB

english, 2008

3

Use of Virtual Screening, Flexible Docking, and Molecular Interaction Fields To Design Novel HMG-CoA Reductase Inhibitors for the Treatment of Hypercholesterolemia †

da Silva, Vinicius B., Taft, Carlton A., Silva, Carlos H. T. P.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 302 KB

english, 2008

4

Accelerating Resolution-of-the-Identity Second-Order Møller−Plesset Quantum Chemistry Calculations with Graphical Processing Units †

Vogt, Leslie, Olivares-Amaya, Roberto, Kermes, Sean, Shao, Yihan, Amador-Bedolla, Carlos, Aspuru-Guzik, Alán

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 232 KB

english, 2008

5

Graphene Layer Growth Chemistry: Five- and Six-Member Ring Flip Reaction †

Whitesides, Russell, Domin, Dominik, Salomón-Ferrer, Romelia, Lester,, William A., Frenklach, Michael

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 161 KB

english, 2008

6

Bond Dissocation and Conformational Energetics of Tetrasulfur: A Quantum Monte Carlo Study †

Harkless, John A. W., Francisco, Joseph S.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 49 KB

english, 2008

7

Toward the Exact Solution of the Electronic Schrödinger Equation for Noncovalent Molecular Interactions: Worldwide Distributed Quantum Monte Carlo Calculations †

Korth, Martin, Lüchow, Arne, Grimme, Stefan

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 181 KB

english, 2008

8

Oligothiophene Dendrimers as New Building Blocks for Optical Applications †

Ramakrishna, Guda, Bhaskar, Ajit, Bauerle, Peter, Goodson, Theodore

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 411 KB

english, 2008

9

Quantum Monte Carlo for 3d Transition-Metal Atoms †

Sarsa, A., Buendía, E., Gálvez, F. J., Maldonado, P.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 33 KB

english, 2008

10

Near-Threshold Electron Attachment as Regge Resonances: Cross Sections for K, Rb, and Cs Atoms †

Msezane, Alfred Z., Felfli, Zineb, Sokolovski, Dmitri

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 358 KB

english, 2008

11

Theoretical Studies on the Mechanism of C−P Bond Cleavage of a Model α-Aminophosphonate in Acidic Condition †

Doskocz, Marek, Roszak, Szczepan, Majumdar, D., Doskocz, Jacek, Gancarz, Roman, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 75 KB

english, 2008

12

Proton Affinity of Methyl Peroxynitrate †

Ravelo, Rose M., Francisco, Joseph S.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 156 KB

english, 2008

13

Simple STM Tip Functionalization for Rapid DNA Sequencing: An Ab Initio Green's Function Study †

Yanov, Ilya, Palacios, J. J., Hill, Glake

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 336 KB

english, 2008

14

Curriculum Vitae of William A. Lester, Jr.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 9 KB

english, 2008

15

Trajectory Surface Hopping Study of the O( 3 P) + Ethylene Reaction Dynamics †

Hu, Wenfang, Lendvay, György, Maiti, Biswajit, Schatz, George C.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 182 KB

english, 2008

16

Autobiography of William A. Lester, Jr.

Lester, William A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 18 KB

english, 2008

17

Introduction to the William A. Lester, Jr., Festschrift

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 89 KB

english, 2008

18

Characterizing Excited States of CH 5+ with Diffusion Monte Carlo †

Hinkle, Charlotte E., McCoy, Anne B.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 160 KB

english, 2008

19

Heats of Formation of Triplet Ethylene, Ethylidene, and Acetylene †

Nguyen, Minh Tho, Matus, Myrna H., Lester,, William A., Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 160 KB

english, 2008

20

Gamma Distribution Model To Provide a Direct Assessment of the Overall Quality of Quantum Monte Carlo-Generated Electron Distributions †

Coles, Braden, Vrbik, Paul, Giacometti, Robert D., Rothstein, Stuart M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 96 KB

english, 2008

21

Ab Initio Fragment Molecular Orbital Study of Molecular Interactions between Liganded Retinoid X Receptor and Its Coactivator; Part II: Influence of Mutations in Transcriptional Activation Function 2 Activating Domain Core on the Molecular Interactions †

Ito, Mika, Fukuzawa, Kaori, Mochizuki, Yuji, Nakano, Tatsuya, Tanaka, Shigenori

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 355 KB

english, 2008

22

Graduate Students, Postdoctoral Associates and Collaborators of William A. Lester, Jr.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 4 KB

english, 2008

23

Publications of William A. Lester, Jr.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 51 KB

english, 2008

24

Reaction Rates and Dissolution Mechanisms of Quartz as a Function of pH †

Nangia, Shikha, Garrison, Barbara J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 142 KB

english, 2008

25

List of Awards for William A. Lester, Jr.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 8 KB

english, 2008

26

A Study of the Effect of Attenuation Curvature on Molecular Correlation Energies by Introducing an Explicit Cutoff Radius into Two-Electron Integrals †

Dutoi, Anthony D., Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 156 KB

english, 2008

27

Conductance of a Cobalt(II) Terpyridine Complex Based Molecular Transistor: A Computational Analysis †

Perrine, Trilisa M., Dunietz, Barry D.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 305 KB

english, 2008

28

Isomer Energy Differences for the C 4 H 3 and C 4 H 5 Isomers Using Diffusion Monte Carlo †

Domin, Dominik, Lester,, William A., Whitesides, Russell, Frenklach, Michael

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 67 KB

english, 2008