Volume 115; Issue 41

Journal of Physical Chemistry A

Volume 115; Issue 41

1

List of Students, Postdocs, and Collaborators of Pavel Hozba

Journal:

Journal of Physical Chemistry A

Year:

2011

File:

PDF, 616 KB

2011

2

Effective Fragment Potential Study of the Interaction of DNA Bases

Smith, Quentin A., Gordon, Mark S., Slipchenko, Lyudmila V.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 31 KB

english, 2011

3

Do H-Bond Features of Silica Surfaces Affect the H2O and NH3 Adsorption? Insights from Periodic B3LYP Calculations

Musso, Federico, Ugliengo, Piero, Sodupe, Mariona

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.08 MB

english, 2011

4

Interaction of Metal Ions with Biomolecular Ligands: How Accurate Are Calculated Free Energies Associated with Metal Ion Complexation?

Gutten, Ondrej, Beššeová, Ivana, Rulíšek, Lubomír

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.26 MB

english, 2011

5

Gyration- and Inertia-Tensor-Based Collective Coordinates for Metadynamics. Application on the Conformational Behavior of Polyalanine Peptides and Trp-Cage Folding

Vymětal, Jiří, Vondrášek, Jiří

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 6.96 MB

english, 2011

6

Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study

Cwiklik, Lukasz, Aquino, Adelia J. A., Vazdar, Mario, Jurkiewicz, Piotr, Pittner, Jiří, Hof, Martin, Lischka, Hans

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.56 MB

english, 2011

7

Noncanonical Hydrogen Bonding in Nucleic Acids. Benchmark Evaluation of Key Base–Phosphate Interactions in Folded RNA Molecules Using Quantum-Chemical Calculations and Molecular Dynamics Simulations

Zgarbová, Marie, Jurečka, Petr, Banáš, Pavel, Otyepka, Michal, Šponer, Judit E., Leontis, Neocles B., Zirbel, Craig L., Šponer, Jiří

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.89 MB

english, 2011

8

Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Møller–Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations

Maschio, Lorenzo, Civalleri, Bartolomeo, Ugliengo, Piero, Gavezzotti, Angelo

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.99 MB

english, 2011

9

Density Functional Theory Studies of Interactions of Ruthenium–Arene Complexes with Base Pair Steps

Mutter, Shaun T., Platts, James A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.89 MB

english, 2011

10

Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods

Antony, Jens, Grimme, Stefan, Liakos, Dimitrios G., Neese, Frank

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.06 MB

english, 2011

11

Structural, Dynamical, and Electronic Transport Properties of Modified DNA Duplexes Containing Size-Expanded Nucleobases

Blas, José Ramón, Huertas, Oscar, Tabares, Carolina, Sumpter, Bobby G., Fuentes-Cabrera, Miguel, Orozco, Modesto, Ordejón, Pablo, Luque, F. Javier

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.52 MB

english, 2011

12

Blue Shifts and Unusual Intensity Changes in the Infrared Spectra of the Enflurane···Acetone Complexes: Spectroscopic and Theoretical Studies

Zierkiewicz, Wiktor, Czarnik-Matusewicz, Bogusława, Michalska, Danuta

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.83 MB

english, 2011

13

Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes

Kysilka, Jiří, Rubeš, Miroslav, Grajciar, Lukáš, Nachtigall, Petr, Bludský, Ota

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.51 MB

english, 2011

14

Like-Charge Guanidinium Pairing from Molecular Dynamics and Ab Initio Calculations

Vazdar, Mario, Vymětal, Jiři, Heyda, Jan, Vondrášek, Jiři, Jungwirth, Pavel

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.12 MB

english, 2011

15

4-Aminobenzimidazole–1-Methylthymine: A Model for Investigating Hoogsteen Base-Pairing between Adenine and Thymine

Nosenko, Yevgeniy, Kunitski, Maksim, Stark, Tina, Göbel, Michael, Tarakeshwar, Pilarisetty, Brutschy, Bernhard

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.17 MB

english, 2011

16

Nonadiabatic Molecular Dynamics Study of the cis – trans Photoisomerization of Azobenzene Excited to the S 1 State

Pederzoli, Marek, Pittner, Jiří, Barbatti, Mario, Lischka, Hans

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.11 MB

english, 2011

17

Magnitude and Nature of Carbohydrate–Aromatic Interactions in Fucose–Phenol and Fucose–Indole Complexes: CCSD(T) Level Interaction Energy Calculations

Tsuzuki, Seiji, Uchimaru, Tadafumi, Mikami, Masuhiro

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.33 MB

english, 2011

18

Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory Methodologies

Suárez, Dimas, Rayón, Víctor M., Díaz, Natalia, Valdés, Haydée

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.32 MB

english, 2011

19

Interaction of Alcohols with 2-Fluoro- and 4-Fluorophenylacetylenes: Infrared-Optical Double Resonance Spectroscopic and Computational Investigation

Maity, Surajit, Maity, Dilip K., Patwari, G. Naresh

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.32 MB

english, 2011

20

List of Publications for Pavel Hobza

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 892 KB

english, 2011

21

Solvation-Induced σ-Complex Structure Formation in the Gas Phase: A Revisit to the Infrared Spectroscopy of [C 6 H 6 –(CH 3 OH) 2 ] +

Mizuse, Kenta, Suzuki, Yuta, Mikami, Naohiko, Fujii, Asuka

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.26 MB

english, 2011

22

Vibrational Energies of LiH 2+ and LiD 2+ in the Ã 1 Σ + Electronic State

Kraemer, Wolfgang P., Špirko, Vladimír

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.38 MB

english, 2011

23

IR Spectra of C 2 H 5+ -N 2 Isomers: Evidence for Dative Chemical Bonding in the Isolated Ethanediazonium Ion

Dopfer, Otto, Andrei, Horia-Sorin, Solcà, Nicola

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.70 MB

english, 2011

24

Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental–Computational Approach

Heger, Dominik, Nachtigallová, Dana, Surman, František, Krausko, Ján, Magyarová, Beata, Brumovský, Miroslav, Rubeš, Miroslav, Gladich, Ivan, Klán, Petr

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.86 MB

english, 2011

25

Anion Binding by Bambus[6]uril Probed in the Gas Phase and in Solution

Révész, Ágnes, Schröder, Detlef, Svec, Jan, Wimmerová, Michaela, Sindelar, Vladimir

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.07 MB

english, 2011

26

Electron Distribution in Partially Reduced Mixed Metal Oxide Systems: Infrared Spectroscopy of Ce m V n O o + Gas-Phase Clusters

Jiang, Ling, Wende, Torsten, Claes, Pieterjan, Bhattacharyya, Soumen, Sierka, Marek, Meijer, Gerard, Lievens, Peter, Sauer, Joachim, Asmis, Knut R.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.95 MB

english, 2011

27

Comparison of Arsenic Acid with Phosphoric Acid in the Interaction with a Water Molecule and an Alkali/Alkaline-Earth Metal Cation

Park, Sung Woo, Kim, Chang Woo, Lee, Ji Hyun, Shim, Giwoong, Kim, Kwang S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.75 MB

english, 2011

28

Electronic and Vibrational Transition Moment Directions in 7-Dimethylamino-3-methyl- N -methyl- d 3 -4-phenylethynylcarbostyril

Casher, Deborah L., Kobr, Lukáš, Michl, Josef

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.48 MB

english, 2011

29

Exploring the Rich Energy Landscape of Sulfate–Water Clusters SO 42– (H 2 O) n =3–7 : An Electronic Structure Approach

Lambrecht, Daniel S., Clark, Gary N. I., Head-Gordon, Teresa, Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 5.33 MB

english, 2011

30

Comparison of Intermolecular Interaction Energies from SAPT and DFT Including Empirical Dispersion Contributions

Hesselmann, Andreas

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.29 MB

english, 2011

31

Autobiography of Pavel Hobza

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 672 KB

english, 2011

32

On the Structure and Stretching of Microhydrated DNA

Wolter, Mario, Elstner, Marcus, Kubař, Tomáš

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.42 MB

english, 2011

33

Microwave and UV Excitation Spectra of 4-Fluorobenzyl Alcohol at High Resolution. S 0 and S 1 Structures and Tunneling Motions along the Low Frequency −CH 2 OH Torsional Coordinate in Both Electronic States

Bird, Ryan G., Nikolaev, Alexei E., Pratt, David W.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.57 MB

english, 2011

34

Membrane Position of Ibuprofen Agrees with Suggested Access Path Entrance to Cytochrome P450 2C9 Active Site

Berka, Karel, Hendrychová, Tereza, Anzenbacher, Pavel, Otyepka, Michal

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.07 MB

english, 2011

35

Direct Infrared Absorption Spectroscopy of Benzene Dimer

Chandrasekaran, Vijayanand, Biennier, Ludovic, Arunan, E., Talbi, Dahbia, Georges, Robert

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.34 MB

english, 2011

36

Thermodynamics and Mechanisms for Decomposition of Protonated Glycine and Its Protonated Dimer

Armentrout, P. B., Heaton, A. L., Ye, S. J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.93 MB

english, 2011

37

Semiempirical UNO–CAS and UNO–CI: Method and Applications in Nanoelectronics

Dral, Pavlo O., Clark, Timothy

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.24 MB

english, 2011

38

Tribute to Pavel Hobza

Zahradník, Rudolf

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.58 MB

english, 2011

39

CH···π Interactions Do Not Contribute to Hydrogen Transfer Catalysis by Glycerol Dehydratase

Liu, Yuemin, Gallo, August A., Xu, Wu, Bajpai, Rakesh, Florián, Jan

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.97 MB

english, 2011

40

Effects of Substituents upon the P···N Noncovalent Interaction: The Limits of Its Strength

Scheiner, Steve

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.88 MB

english, 2011

41

Structure of 2,4-Diaminopyrimidine–Theobromine Alternate Base Pairs

Gengeliczki, Zsolt, Callahan, Michael P., Kabeláč, Martin, Rijs, Anouk M., de Vries, Mattanjah S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.96 MB

english, 2011

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