Works matching IS 14394235 AND DT 2011 AND VI 12 AND IP 17

Results: 47

Importance of Structural Motifs in Liquid Hydrogen Fluoride.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3474, doi. 10.1002/cphc.201100592

By:

Perlt, Eva;
Friedrich, Joachim;
von Domaros, Michael;
Kirchner, Barbara

Publication type:

Article

The Reaction Mechanism of Cytochrome P450 NO Reductase: A Detailed Quantum Mechanics/Molecular Mechanics Study.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3192, doi. 10.1002/cphc.201100523

By:

Riplinger, Christoph;
Neese, Frank

Publication type:

Article

The Resonance Raman Spectra of Spheroidene Revisited with a First-Principles Approach.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3157, doi. 10.1002/cphc.201100545

By:

Boereboom, Jelle M.;
van Hemert, Marc C.;
Neugebauer, Johannes

Publication type:

Article

Ultrafast Dynamics of UV-Excited Imidazole.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3365, doi. 10.1002/cphc.201100453

By:

Crespo-Otero, Rachel;
Barbatti, Mario;
Yu, Hui;
Evans, Nicholas L.;
Ullrich, Susanne

Publication type:

Article

Phosphorescence Energies of Organic Light-Emitting Diodes from Spin-Flip Tamm-Dancoff Approximation Time-Dependent Density Functional Theory.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3331, doi. 10.1002/cphc.201100310

By:

Kühn, Michael;
Weigend, Florian

Publication type:

Article

The Effect of Backbone Constraints: The Case of Water Oxidation by the Oxygen-Evolving Complex in PSII.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3274, doi. 10.1002/cphc.201100475

By:

Siegbahn, Per E. M.

Publication type:

Article

Structures, Energetics and Vibrational Frequency Shifts of Hydrated Pyrimidine.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3262, doi. 10.1002/cphc.201100457

By:

Howard, J. Coleman;
Hammer, Nathan I.;
Tschumper, Gregory S.

Publication type:

Article

The Pseudopotential Approximation in Electronic Structure Theory.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3143, doi. 10.1002/cphc.201100387

By:

Schwerdtfeger, Peter

Publication type:

Article

Graphical Abstract: ChemPhysChem 17/2011.

Published in:: ChemPhysChem, 2011, v. 12, n. 17, p. 3047, doi. 10.1002/cphc.201190087
Publication type:: Article

Effects of the Nature and Length of the π-Conjugated Bridge on the Second-Order Nonlinear Optical Responses of Push-Pull Molecules Including 4,5-Dicyanoimidazole and Their Protonated Forms.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3245, doi. 10.1002/cphc.201100299

By:

Plaquet, Aurélie;
Champagne, Benoît;
Kulhánek, Jiří;
Bureš, Filip;
Bogdan, Elena;
Castet, Frédéric;
Ducasse, Laurent;
Rodriguez, Vincent

Publication type:

Article

Differences in Two-Photon and One-Photon Absorption Profiles Induced by Vibronic Coupling: The Case of Dioxaborine Heterocyclic Dye.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3392, doi. 10.1002/cphc.201100500

By:

Lin, Na;
Luo, Yi;
Ruud, Kenneth;
Zhao, Xian;
Santoro, Fabrizio;
Rizzo, Antonio

Publication type:

Article

Empirical Hydrogen-Bond Potential Functions-An Old Hat Reconditioned.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3131, doi. 10.1002/cphc.201100540

By:

Korth, Martin

Publication type:

Article

Using DFT in Search for Support Effects During Methanol Oxidation on Supported Molybdenum Oxides.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3281, doi. 10.1002/cphc.201100607

By:

Fievez, Tim;
Geerlings, Paul;
Weckhuysen, Bert M.;
De Proft, Frank

Publication type:

Article

The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3064, doi. 10.1002/cphc.201100504

By:

Navizet, Isabelle;
Liu, Ya-Jun;
Ferré, Nicolas;
Roca-Sanjuán, Daniel;
Lindh, Roland

Publication type:

Article

Interpretation of Nuclear Resonant Vibrational Spectra of Rubredoxin Using a Combined Quantum Mechanics and Molecular Mechanics Approach.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3434, doi. 10.1002/cphc.201100595

By:

Paulsen, Hauke;
Trautwein, Alfred X.;
Wegner, Patrick;
Schmidt, Christian;
Chumakov, Aleksandr I.;
Schünemann, Volker

Publication type:

Article

Color Tuning in Photofunctional Proteins.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3106, doi. 10.1002/cphc.201100452

By:

Hasegawa, Jun-ya;
Fujimoto, Kazuhiro J.;
Nakatsuji, Hiroshi

Publication type:

Article

Magnetic Properties of Paddlewheels and Trinuclear Clusters with Exposed Metal Sites.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3307, doi. 10.1002/cphc.201100559

By:

Vogiatzis, Konstantinos D.;
Klopper, Wim;
Mavrandonakis, Andreas;
Fink, Karin

Publication type:

Article

Simulation of Photoelectron Spectra Using the Reflection Principle in Combination with Unrestricted Excitation ADC(2) to Assess the Accuracy of Excited-State Calculations.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3180, doi. 10.1002/cphc.201100485

By:

Knippenberg, Stefan;
Eisenbrandt, Pierre;
Šištík, Lukáš;
Slavíček, Petr;
Dreuw, Andreas

Publication type:

Article

Inside Cover: The Resonance Raman Spectra of Spheroidene Revisited with a First-Principles Approach (ChemPhysChem 17/2011).

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3042, doi. 10.1002/cphc.201190086

By:

Boereboom, Jelle M.;
van Hemert, Marc C.;
Neugebauer, Johannes

Publication type:

Article

Time-Dependent Density Functional Theory for Calculating Origin-Independent Optical Rotation and Rotatory Strength Tensors.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3224, doi. 10.1002/cphc.201100225

By:

Autschbach, Jochen

Publication type:

Article

Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3337, doi. 10.1002/cphc.201100339

By:

Heimdal, Jimmy;
Kaukonen, Markus;
Srnec, Martin;
Rulíšek, Lubomír;
Ryde, Ulf

Publication type:

Article

Editorial: Recent Progress in Theoretical and Computational Chemistry.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3043, doi. 10.1002/cphc.201100862

By:

Batista, Victor S.;
Grimme, Stefan;
Reiher, Markus

Publication type:

Article

Substituents Destabilize the Molecule by Increasing Biradicaloid Character and Stabilize by Intramolecular Charge Transfer in the Derivatives of Benzobis(thiadiazole) and Thiadiazolothienopyrazine: A Computational Study.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3458, doi. 10.1002/cphc.201100701

By:

Thomas, Anup;
Krishna Chaitanya, Gunturu;
Bhanuprakash, Kotamarthi;
Krishna Prasad, Komuri M. M.

Publication type:

Article

Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3421, doi. 10.1002/cphc.201100826

By:

Goerigk, Lars;
Kruse, Holger;
Grimme, Stefan

Publication type:

Article

Relativistic Hamiltonians for Chemistry: A Primer.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3077, doi. 10.1002/cphc.201100682

By:

Saue, Trond

Publication type:

Article

Novel Covalent Bond in Proteins: Calculations on Model Systems Question the Bond Stability.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3449, doi. 10.1002/cphc.201100664

By:

Ončák, Milan;
Berka, Karel;
Slavíček, Petr

Publication type:

Article

System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3414, doi. 10.1002/cphc.201100521

By:

Ehrlich, Stephan;
Moellmann, Jonas;
Reckien, Werner;
Bredow, Thomas;
Grimme, Stefan

Publication type:

Article

Coupled-Cluster Calculations of Vibrational Raman Optical Activity Spectra.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3442, doi. 10.1002/cphc.201100547

By:

Crawford, T. Daniel;
Ruud, Kenneth

Publication type:

Article

Theoretical Study of the Photochemistry of a Reversible Three-State Bis-Thiaxanthylidene Molecular Switch.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3348, doi. 10.1002/cphc.201100444

By:

Filatov, Michael

Publication type:

Article

On the Nature of the Stabilization of Benzene⋅⋅⋅Dihalogen and Benzene⋅⋅⋅Dinitrogen Complexes: CCSD(T)/CBS and DFT-SAPT Calculations.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3253, doi. 10.1002/cphc.201100455

By:

Munusamy, Elango;
Sedlak, Robert;
Hobza, Pavel

Publication type:

Article

Assessing Spin-Component-Scaled Second-Order Møller-Plesset Theory Using Anharmonic Frequencies.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3383, doi. 10.1002/cphc.201100499

By:

Domin, Dominik;
Benoit, David M.

Publication type:

Article

Cover Picture: The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities (ChemPhysChem 17/2011).

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3041, doi. 10.1002/cphc.201190085

By:

Navizet, Isabelle;
Liu, Ya-Jun;
Ferré, Nicolas;
Roca-Sanjuán, Daniel;
Lindh, Roland

Publication type:

Article

Preview: ChemPhysChem 18/2011.

Published in:: ChemPhysChem, 2011, v. 12, n. 17, p. 3483, doi. 10.1002/cphc.201190089
Publication type:: Article

A Theoretical Study of the 3d-M(smif)2 Complexes: Structure, Magnetism, and Oxidation States.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3236, doi. 10.1002/cphc.201100286

By:

Hachmann, Johannes;
Frazier, Brenda A.;
Wolczanski, Peter T.;
Chan, Garnet Kin-Lic

Publication type:

Article

Computers to the rescue.

Published in:: ChemPhysChem, 2011, v. 12, n. 17, p. 3063, doi. 10.1002/cphc.201100928
Publication type:: Article

Basis-Set Quality and Basis-Set Bias in Molecular Property Calculations.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3404, doi. 10.1002/cphc.201100502

By:

Rappoport, Dmitrij

Publication type:

Article

Substituent Effects on Non-Covalent Interactions with Aromatic Rings: Insights from Computational Chemistry.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3116, doi. 10.1002/cphc.201100542

By:

Raju, Rajesh K.;
Bloom, Jacob W. G.;
An, Yi;
Wheeler, Steven E.

Publication type:

Article

Theoretical Study of the Raman Optical Activity Spectra of 310-Helical Polypeptides.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3291, doi. 10.1002/cphc.201100593

By:

Jacob, Christoph R.

Publication type:

Article

Computation of Hyperfine Tensors for Dinuclear MnIIIMnIV Complexes by Broken-Symmetry Approaches: Anisotropy Transfer Induced by Local Zero-Field Splitting.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3170, doi. 10.1002/cphc.201100443

By:

Schraut, Johannes;
Arbuznikov, Alexei V.;
Schinzel, Sandra;
Kaupp, Martin

Publication type:

Article

Electronic Properties of Vanadium-Doped TiO2.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3467, doi. 10.1002/cphc.201100557

By:

Islam, Mazharul M.;
Bredow, Thomas;
Gerson, Andrea

Publication type:

Article

Oxidative Addition of the CαCβ Bond in β-O-4 Linkage of Lignin to Transition Metals Using a Relativistic Pseudopotential-Based ccCA-ONIOM Method.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3320, doi. 10.1002/cphc.201100483

By:

Oyedepo, Gbenga A.;
Wilson, Angela K.

Publication type:

Article

Generation of Potential Energy Surfaces in High Dimensions and Their Haptic Exploration.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3204, doi. 10.1002/cphc.201100539

By:

Haag, Moritz P.;
Marti, Konrad H.;
Reiher, Markus

Publication type:

Article

Accurate Bond Energies of Hydrocarbons from Complete Basis Set Extrapolated Multi-Reference Singles and Doubles Configuration Interaction.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3354, doi. 10.1002/cphc.201100447

By:

Oyeyemi, Victor B.;
Pavone, Michele;
Carter, Emily A.

Publication type:

Article

Insights into Uranyl Chemistry from Molecular Dynamics Simulations.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3095, doi. 10.1002/cphc.201100458

By:

Bühl, Michael;
Wipff, Georges

Publication type:

Article

Probing the Effects of One-Electron Reduction and Protonation on the Electronic Properties of the Fe-S Clusters in the Active-Ready Form of [FeFe]-Hydrogenases. A QM/MM Investigation.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3376, doi. 10.1002/cphc.201100498

By:

Greco, Claudio;
Bruschi, Maurizio;
Fantucci, Piercarlo;
Ryde, Ulf;
De Gioia, Luca

Publication type:

Article

Spotlights on our sister journals: ChemPhysChem 17/2011.

Published in:: ChemPhysChem, 2011, v. 12, n. 17, p. 3060, doi. 10.1002/cphc.201190088
Publication type:: Article

Preferential Affinity of the Components of Liquid Mixtures at a Rigid Non-Polar Surface: Enthalpic and Entropic Driving Forces.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3214, doi. 10.1002/cphc.201100541

By:

Choutko, Alexandra;
van Gunsteren, Wilfred F.;
Hünenberger, Philippe H.

Publication type:

Article