Volume 111; Issue 26

Journal of Physical Chemistry A

Volume 111; Issue 26

1

Radical Cations of Branched Alkanes As Observed in Irradiated Solutions by the Method of Time-Resolved Magnetic Field Effect

Borovkov, V. I., Potashov, P. A., Shchegoleva, L. N., Bagryansky, V. A., Molin, Y. N.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 127 KB

english, 2007

2

Hydration Energies of Sodiated Amino Acids from Gas-Phase Equilibria Determinations

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 250 KB

english, 2007

3

Tight-Binding Density Functional Theory: An Approximate Kohn−Sham DFT Scheme†

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 171 KB

english, 2007

4

pKa Analysis for the Zinc-Bound Water in Human Carbonic Anhydrase II: Benchmark for “Multiscale” QM/MM Simulations and Mechanistic Implications†

Riccardi, Demian, Cui, Qiang

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 388 KB

english, 2007

5

Luminescence and Raman Spectra of Acetylacetone at Low Temperatures

Mohaček-Grošev, Vlasta, Furić, Krešimir, Ivanković, Hrvoje

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 201 KB

english, 2007

6

Treatment of Collinear and Noncollinear Electron Spin within an Approximate Density Functional Based Method †

Köhler, Christof, Frauenheim, Thomas, Hourahine, Ben, Seifert, Gotthard, Sternberg, Michael

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 126 KB

english, 2007

7

Looking at Self-Consistent-Charge Density Functional Tight Binding from a Semiempirical Perspective †

Otte, Nikolaj, Scholten, Mirjam, Thiel, Walter

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 72 KB

english, 2007

8

SCC-DFTB: What Is the Proper Degree of Self-Consistency? †

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 70 KB

english, 2007

9

Heats of Formation of Beryllium, Boron, Aluminum, and Silicon Re-examined by Means of W4 Theory

Karton, Amir, Martin, Jan M. L.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 78 KB

english, 2007

10

DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method †

Aradi, B., Hourahine, B., Frauenheim, Th.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 167 KB

english, 2007

11

The Role of Reaction Force and Chemical Potential in Characterizing the Mechanism of Double Proton Transfer in the Adenine−Uracil Complex

Herrera, Bárbara, Toro-Labbé, Alejandro

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 327 KB

english, 2007

12

The Green's Function Density Functional Tight-Binding (gDFTB) Method for Molecular Electronic Conduction †

Reimers, Jeffrey R., Solomon, Gemma C., Gagliardi, Alessio, Bilić, Ante, Hush, Noel S., Frauenheim, Thomas, Di Carlo, Aldo, Pecchia, Alessandro

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 238 KB

english, 2007

13

Vibrational Analysis Study of Aluminum Trifluoride Phases

Gross, Udo, Rüdiger, Stephan, Kemnitz, Erhard, Brzezinka, Klaus-Werner, Mukhopadhyay, Sanghamitra, Bailey, Christine, Wander, Adrian, Harrison, Nicholas

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 221 KB

english, 2007

14

Relativistic Parametrization of the Self-Consistent-Charge Density-Functional Tight-Binding Method. 1. Atomic Wave Functions and Energies †

Witek, Henryk A., Köhler, Christof, Frauenheim, Thomas, Morokuma, Keiji, Elstner, Marcus

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 171 KB

english, 2007

15

Imaging Momentum Orbital Densities of Conformationally Versatile Molecules: A Benchmark Theoretical Study of the Molecular and Electronic Structures of Dimethoxymethane

Huang, Y. R., Knippenberg, S., Hajgató, B., François, J.-P., Deng, J. K., Deleuze, M. S.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 668 KB

english, 2007

16

Accurate Theoretical Determination of the Structure of Aromatic Complexes Is Complicated: The Phenol Dimer and Phenol···Methanol Cases

Kolář, Michal, Hobza, Pavel

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 92 KB

english, 2007

17

Antibiotic Binding to Dizinc β-Lactamase L1 from Stenotrophomonas maltophilia : SCC-DFTB/CHARMM and DFT Studies †

Xu, Dingguo, Guo, Hua, Cui, Qiang

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 271 KB

english, 2007

18

Self-Interaction and Strong Correlation in DFTB †

Hourahine, B., Sanna, S., Aradi, B., Köhler, C., Niehaus, Th., Frauenheim, Th.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 100 KB

english, 2007

19

Combined Quantum Mechanical and Molecular Mechanical Simulations of One- and Two-Electron Reduction Potentials of Flavin Cofactor in Water, Medium-Chain Acyl-CoA Dehydrogenase, and Cholesterol Oxidase †

Bhattacharyya, Sudeep, Stankovich, Marian T., Truhlar, Donald G., Gao, Jiali

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 390 KB

english, 2007

20

Implementation of the SCC-DFTB Method for Hybrid QM/MM Simulations within the Amber Molecular Dynamics Package †

Seabra, Gustavo de M., Walker, Ross C., Elstner, Marcus, Case, David A., Roitberg, Adrian E.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 410 KB

english, 2007

21

Simulating Water with the Self-Consistent-Charge Density Functional Tight Binding Method: From Molecular Clusters to the Liquid State †

Hu, Hao, Lu, Zhenyu, Elstner, Marcus, Hermans, Jan, Yang, Weitao

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 411 KB

english, 2007

22

Exploring SCC-DFTB Paths for Mapping QM/MM Reaction Mechanisms †

Woodcock, H. Lee, Hodošček, Milan, Brooks, Bernard R.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 293 KB

english, 2007

23

Initial Steps toward Automating the Fitting of DFTB E rep ( r ) †

Knaup, J. M., Hourahine, B., Frauenheim, Th.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 102 KB

english, 2007

24

Density-Functional, Density-Functional Tight-Binding, and Wave Function Calculations on Biomolecular Systems †

Kubař, Tomáš, Jurečka, Petr, Černý, Jiří, Řezáč, Jan, Otyepka, Michal, Valdés, Haydée, Hobza, Pavel

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 266 KB

english, 2007

25

Structure and Dynamics of β-Cyclodextrin in Aqueous Solution at the Density-Functional Tight Binding Level †

Heine, Thomas, Dos Santos, Hélio F., Patchkovskii, Serguei, Duarte, Hélio A.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 312 KB

english, 2007

26

Computational Study on Spectral Properties of the Selected Pigments from Various Photosystems: Structure−Transition Energy Relationship

Vokáčová, Zuzana, Burda, Jaroslav V.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 947 KB

english, 2007

27

Photophysical Properties of Photoactive Molecules with Conjugated Push−Pull Structures

Gong, Ying, Guo, Xunmin, Wang, Sufan, Su, Hongmei, Xia, Andong, He, Qingguo, Bai, Fenglian

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 167 KB

english, 2007

28

An Efficient LDA+ U Based Tight Binding Approach †

Sanna, Simone, Hourahine, B., Gallauner, Th., Frauenheim, Th.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 285 KB

english, 2007

29

Hydrogen Transfer vs Proton Transfer in 7-Hydroxy-quinoline·(NH 3 ) 3 : A CASSCF/CASPT2 Study

Fernández-Ramos, Antonio, Martínez-Núñez, Emilio, Vázquez, Saulo A., Ríos, Miguel A., Estévez, Carlos M., Merchán, Manuela, Serrano-Andrés, Luis

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 113 KB

english, 2007

30

Quasi-Classical Trajectory Calculations Analyzing the Dynamics of the C−H Stretch Mode Excitation in the H + CHD 3 Reaction

Espinosa-García, J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 241 KB

english, 2007

31

DFT Study of Conformational and Spectroscopic Properties of Yatakemycin

Pichierri, Fabio, Galasso, Vinicio

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 384 KB

english, 2007

32

Molecular Dynamics Investigation into the Structural Features and Transport Properties of C 60 in Liquid Argon

Fang, Kuan-Chuan, Weng, Cheng-I

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 341 KB

english, 2007

33

Application of the Computationally Efficient Self-Consistent-Charge Density-Functional Tight-Binding Method to Magnesium-Containing Molecules †

Cai, Zheng-Li, Lopez, Philip, Reimers, Jeffrey R., Cui, Qiang, Elstner, Marcus

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 59 KB

english, 2007

34

Mechanism of Photocleavage of (Coumarin-4-yl)methyl Esters

Schmidt, Reinhard, Geissler, Daniel, Hagen, Volker, Bendig, Jürgen

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 368 KB

english, 2007

35

Determination of the Formation of Dark State via Depleted Spontaneous Emission in a Complex Solvated Molecule

Guo, Xunmin, Wang, Sufan, Xia, Andong, Su, Hongmei

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 135 KB

english, 2007

36

Characteristic Features in the Collision of Chemical Waves Depending on the Aspect Ratio of a Rectangular Field

Matsushita, Mariko, Nakata, Satoshi, Kitahata, Hiroyuki

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 333 KB

english, 2007

37

Structure Enhancement Methodology Using Theory and Experiment: Gas-Phase Molecular Structures Using a Dynamic Interaction between Electron Diffraction, Molecular Mechanics, and Ab Initio Data

Kafka, Graeme R., Masters, Sarah L., Rankin, David W. H.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 107 KB

english, 2007

38

What Definitively Controls the Photochemical Activity of Methylbenzonitriles and Methylanisoles? Insights from Theory

Xu, Xuefei, Cao, Zexing, Zhang, Qianer

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 613 KB

english, 2007

39

Intramolecular Proton-Transfer Processes Starting at Higher Excited States: A Fluorescence Study on 2-Butylamino-6-methyl-4-nitropyridine N -Oxide in Nonpolar Solutions

de Klerk, Joost S., Szemik-Hojniak, Anna, Ariese, Freek, Gooijer, Cees

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 69 KB

english, 2007

40

Origin of Diastereoselectivity in the Synthesis of Chiral Bicyclic Lactams: π-Facial Selective Attack of Singlet Oxygen Induced by Hindered Internal Rotation

Catak, Saron, Celik, Hasan, Demir, Ayhan S., Aviyente, Viktorya

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 390 KB

english, 2007

41

Electronic Structure of Some Substituted Iron(II) Porphyrins. Are They Intermediate or High Spin?

Liao, Meng-Sheng, Watts, John D., Huang, Ming-Ju

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 112 KB

english, 2007

42

One- and Two-Photon Photosensitized Singlet Oxygen Production: Characterization of Aromatic Ketones as Sensitizer Standards

Arnbjerg, Jacob, Paterson, Martin J., Nielsen, Christian B., Jørgensen, Mikkel, Christiansen, Ove, Ogilby, Peter R.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 174 KB

english, 2007

43

Density Functional Tight Binding: Contributions from the American Chemical Society Symposium

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 14 KB

english, 2007

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