Items where Division is "Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie" and Year is 2012

A

Abramov, Yuriy A. and Loschen, Christoph and Klamt, Andreas (2012) Rational coformer or solvent selection for pharmaceutical cocrystallization or desolvation. JOURNAL OF PHARMACEUTICAL SCIENCES, 101 (10). pp. 3687-3697. ISSN 0022-3549

H

Hunger, Johannes and Sonnleitner, Thomas and Liu, Liyuan and Buchner, Richard and Bonn, Mischa and Bakker, Huib J. (2012) Hydrogen-Bond Dynamics in a Protic Ionic Liquid: Evidence of Large-Angle Jumps. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3 (20). pp. 3034-3038. ISSN 1948-7185

Hunger, Johannes and Tielrooij, Klaas-Jan and Buchner, Richard and Bonn, Mischa and Bakker, Huib J. (2012) Complex Formation in Aqueous Trimethylamine-N-oxide (TMAO) Solutions. JOURNAL OF PHYSICAL CHEMISTRY B, 116 (16). pp. 4783-4795. ISSN 1520-6106

K

Kellermeier, Matthias and Eiblmeier, Josef and Melero-Garcia, Emilio and Pretzl, Melanie and Fery, Andreas and Kunz, Werner (2012) Evolution and Control of Complex Curved Form in Simple Inorganic Precipitation Systems. CRYSTAL GROWTH & DESIGN, 12 (7). pp. 3647-3655. ISSN 1528-7483, 1528-7505

Kellermeier, Matthias and Melero-Garcia, Emilio and Kunz, Werner and Manuel Garcia-Ruiz, Juan (2012) THE ABILITY OF SILICA TO INDUCE BIOMIMETIC CRYSTALLIZATION OF CALCIUM CARBONATE. In: UNSPECIFIED Advances in Chemical Physics,, 151 . WILEY-BLACKWELL, MALDEN, pp. 277-307. ISBN 978-1-118-30951-3; 978-1-118-16783-0

Kellermeier, Matthias and Melero-Garcia, Emilio and Kunz, Werner and Manuel Garcia-Ruiz, Juan (2012) Local autocatalytic co-precipitation phenomena in self-assembled silica-carbonate materials. JOURNAL OF COLLOID AND INTERFACE SCIENCE, 380. pp. 1-7. ISSN 0021-9797, 1095-7103

Klamt, Andreas (2012) Comment on "Comparison of the a Priori COSMO-RS Models and Group Contribution Methods: Original UNIFAC, Modified UNIFAC(Do), and Modified UNIFAC(Do) Consortium". INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 51 (41). pp. 13538-13540. ISSN 0888-5885

Klamt, Andreas and Loschen, Christoph and Wichmann, Karin and Thormann, Michael (2012) COSMOsim3D for drug-similarity, alignment, and COSMOsar3D for molecular field analysis. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 243: 570-COMP. ISSN 0065-7727

Klamt, Andreas and Reinisch, Jens and Eckert, Frank and Hellweg, Arnim and Diedenhofen, Michael (2012) Polarization charge densities provide a predictive quantification of hydrogen bond energies. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (2). pp. 955-963. ISSN 1463-9076, 1463-9084

Klamt, Andreas and Thormann, Michael and Wichmann, Karin and Tosco, Paolo (2012) COSMOsar3D: Molecular Field Analysis Based on Local COSMO sigma-Profiles. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 52 (8). pp. 2157-2164. ISSN 1549-9596

Klee, Andreas and Prevost, Sylvain and Kunz, Werner and Schweins, Ralf and Kiefer, Klaus and Gradzielski, Michael (2012) Magnetic microemulsions based on magnetic ionic liquids. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (44). pp. 15355-15360. ISSN 1463-9076

Klossek, Michael L. and Touraud, Didier and Zemb, Thomas and Kunz, Werner (2012) Structure and Solubility in Surfactant-Free Microemulsions. CHEMPHYSCHEM, 13 (18). pp. 4116-4119. ISSN 1439-4235

L

Loibl, Stefan and Schuetz, Martin (2012) NMR shielding tensors for density fitted local second-order Moller-Plesset perturbation theory using gauge including atomic orbitals. JOURNAL OF CHEMICAL PHYSICS, 137 (8): 084107. ISSN 0021-9606

Loschen, Christoph and Klamt, Andreas (2012) COSMOquick: A Novel Interface for Fast sigma-Profile Composition and Its Application to COSMO-RS Solvent Screening Using Multiple Reference Solvents. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 51 (43). pp. 14303-14308. ISSN 0888-5885

Loschen, Christoph and Klamt, Andreas and Abramov, Yuriy A. (2012) New developments in prediction of solid-state solubility and cocrystallization. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 243: 150-COMP. ISSN 0065-7727

P

Pentlehner, Dominik and Slenczka, Alkwin (2012) Microsolvation of anthracene inside superfluid helium nanodroplets. MOLECULAR PHYSICS, 110 (15-16). pp. 1933-1940. ISSN 0026-8976

Peter, Emanuel and Dick, Bernhard and Baeurle, Stephan A. (2012) Signaling pathway of a photoactivable Rac1-GTPase in the early stages. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 80 (5). pp. 1350-1362. ISSN 0887-3585, 1097-0134

R

Rahman, Hafiz M. A. and Buchner, Richard (2012) Hydration and sodium-ion binding of trifluoroacetate in aqueous solution. JOURNAL OF MOLECULAR LIQUIDS, 176. pp. 93-100. ISSN 0167-7322

Reinisch, Jens and Klamt, Andreas and Diedenhofen, Michael (2012) Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 26 (5). pp. 669-673. ISSN 0920-654X

S

Salamanca, Yina P. and Blanco, Luis H. and Buchner, Richard and Vargas, Edgar F. (2012) Electrical Conductivity Studies of Tetraalkylammonium Bromides in Aqueous Solutions at Several Temperatures. JOURNAL OF CHEMICAL AND ENGINEERING DATA, 57 (8). pp. 2203-2210. ISSN 0021-9568

Schwierz, Nadine and Horinek, Dominik and Liese, Susanne and Pirzer, Tobias and Balzer, Bizan N. and Hugel, Thorsten and Netz, Roland R. (2012) On the Relationship between Peptide Adsorption Resistance and Surface Contact Angle: A Combined Experimental and Simulation Single-Molecule Study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134 (48). pp. 19628-19638. ISSN 0002-7863

Simbeck, Tobias and Hammer, Michael Maximilian and Thomaier, Stefan and Stock, Christoph and Riedl, Edmund and Gores, Heiner Jakob (2012) Kinetics of adsorption of poly(vinylimidazole) (PVI) onto copper surfaces investigated by quartz crystal microbalance studies. JOURNAL OF SOLID STATE ELECTROCHEMISTRY, 16 (11). pp. 3467-3472. ISSN 1432-8488

T

Thormann, Michael and Klamt, Andreas and Wichmann, Karin (2012) COSMOsim3D: 3D-Similarity and Alignment Based on COSMO Polarization Charge Densities. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 52 (8). pp. 2149-2156. ISSN 1549-9596

W

Waelz, Gero and Kats, Daniel and Usvyat, Denis and Korona, Tatiana and Schuetz, Martin (2012) Application of Hermitian time-dependent coupled-cluster response Ansatze of second order to excitation energies and frequency-dependent dipole polarizabilities. PHYSICAL REVIEW A, 86 (5): 052519. ISSN 2469-9926, 2469-9934

Weniger, Ernst Joachim (2012) On the mathematical nature of Guseinov's rearranged one-range addition theorems for Slater-type functions. JOURNAL OF MATHEMATICAL CHEMISTRY, 50 (1). pp. 17-81. ISSN 0259-9791, 1572-8897