Volume 12; Issue 17

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ChemPhysChem
Volume 12; Issue 17

ChemPhysChem

Volume 12; Issue 17

1

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

Prof. Dr. Jochen Autschbach

Journal:

Year:

2011

Language:

english

File:

PDF, 903 KB

english, 2011

2

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

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

Journal:

Year:

2011

Language:

english

File:

PDF, 1.23 MB

english, 2011

3

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

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

Journal:

Year:

2011

Language:

english

File:

PDF, 446 KB

english, 2011

4

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

Michael Kühn, Dr. Florian Weigend

Journal:

Year:

2011

Language:

english

File:

PDF, 413 KB

english, 2011

5

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

Dr. Jimmy Heimdal, Dr. Markus Kaukonen, Dr. Martin Srnec, Dr. Lubomír Rulíšek, Prof. Ulf Ryde

Journal:

Year:

2011

Language:

english

File:

PDF, 385 KB

english, 2011

6

The Pseudopotential Approximation in Electronic Structure Theory

Prof. Dr. Peter Schwerdtfeger

Journal:

Year:

2011

Language:

english

File:

PDF, 588 KB

english, 2011

7

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

Johannes Schraut, Dr. Alexei V. Arbuznikov, Dr. Sandra Schinzel, Prof. Dr. Martin Kaupp

Journal:

Year:

2011

Language:

english

File:

PDF, 649 KB

english, 2011

8

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

Prof. Dr. Michael Filatov

Journal:

Year:

2011

Language:

english

File:

PDF, 1.29 MB

english, 2011

9

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

Victor B. Oyeyemi, Dr. Michele Pavone, Prof. Dr. Emily A. Carter

Journal:

Year:

2011

Language:

english

File:

PDF, 329 KB

english, 2011

10

Color Tuning in Photofunctional Proteins

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

Journal:

Year:

2011

Language:

english

File:

PDF, 1.21 MB

english, 2011

11

Ultrafast Dynamics of UV-Excited Imidazole

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

Journal:

Year:

2011

Language:

english

File:

PDF, 1.10 MB

english, 2011

12

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

Dr. Elango Munusamy, Robert Sedlak, Prof. Pavel Hobza

Journal:

Year:

2011

Language:

english

File:

PDF, 1.16 MB

english, 2011

13

Structures, Energetics and Vibrational Frequency Shifts of Hydrated Pyrimidine

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

Journal:

Year:

2011

Language:

english

File:

PDF, 1.60 MB

english, 2011

14

Insights into Uranyl Chemistry from Molecular Dynamics Simulations

Prof. Dr. Michael Bühl, Prof. Dr. Georges Wipff

Journal:

Year:

2011

Language:

english

File:

PDF, 3.14 MB

english, 2011

15

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

Prof. Per E. M. Siegbahn

Journal:

Year:

2011

Language:

english

File:

PDF, 1.08 MB

english, 2011

16

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

Dr. Gbenga A. Oyedepo, Prof. Angela K. Wilson

Journal:

Year:

2011

Language:

english

File:

PDF, 404 KB

english, 2011

17

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

Dr. Stefan Knippenberg, Pierre Eisenbrandt, Lukáš Šištík, Prof. Dr. Petr Slavíček, Prof. Dr. Andreas Dreuw

Journal:

Year:

2011

Language:

english

File:

PDF, 1.24 MB

english, 2011

18

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.

Dr. Claudio Greco, Dr. Maurizio Bruschi, Prof. Piercarlo Fantucci, Prof. Ulf Ryde, Prof. Luca De Gioia

Journal:

Year:

2011

Language:

english

File:

PDF, 565 KB

english, 2011

19

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

Dr. Dominik Domin, Dr. David M. Benoit

Journal:

Year:

2011

Language:

english

File:

PDF, 687 KB

english, 2011

20

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

Dr. Na Lin, Prof. Yi Luo, Prof. Kenneth Ruud, Prof. Xian Zhao, Dr. Fabrizio Santoro, Dr. Antonio Rizzo

Journal:

Year:

2011

Language:

english

File:

PDF, 969 KB

english, 2011

21

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

Dr. Dmitrij Rappoport

Journal:

Year:

2011

Language:

english

File:

PDF, 794 KB

english, 2011

22

The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities

Dr. Isabelle Navizet, Prof. Ya-Jun Liu, Prof. Nicolas Ferré, Dr. Daniel Roca-Sanjuán, Prof. Roland Lindh

Journal:

Year:

2011

Language:

english

File:

PDF, 2.60 MB

english, 2011

23

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

Stephan Ehrlich, Jonas Moellmann, Dr. Werner Reckien, Prof. Dr. Thomas Bredow, Prof. Dr. Stefan Grimme

Journal:

Year:

2011

Language:

english

File:

PDF, 478 KB

english, 2011

24

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

Christoph Riplinger, Prof. Dr. Frank Neese

Journal:

Year:

2011

Language:

english

File:

PDF, 2.02 MB

english, 2011

25

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

Moritz P. Haag, Dr. Konrad H. Marti, Prof. Dr. Markus Reiher

Journal:

Year:

2011

Language:

english

File:

PDF, 1.11 MB

english, 2011

26

Empirical Hydrogen-Bond Potential Functions—An Old Hat Reconditioned

Prof. Dr. Martin Korth

Journal:

Year:

2011

Language:

english

File:

PDF, 382 KB

english, 2011

27

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

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

Journal:

Year:

2011

Language:

english

File:

PDF, 619 KB

english, 2011

28

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

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

Journal:

Year:

2011

Language:

english

File:

PDF, 984 KB

english, 2011

29

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

Jelle M. Boereboom, Prof. Dr. Marc C. van Hemert, Prof. Dr. Johannes Neugebauer

Journal:

Year:

2011

Language:

english

File:

PDF, 1.31 MB

english, 2011

30

Coupled-Cluster Calculations of Vibrational Raman Optical Activity Spectra

Prof. T. Daniel Crawford, Prof. Kenneth Ruud

Journal:

Year:

2011

Language:

english

File:

PDF, 263 KB

english, 2011

31

Electronic Properties of Vanadium-Doped TiO2

Dr. Mazharul M. Islam, Prof. Dr. Thomas Bredow, Prof. Dr. Andrea Gerson

Journal:

Year:

2011

Language:

english

File:

PDF, 539 KB

english, 2011

32

Magnetic Properties of Paddlewheels and Trinuclear Clusters with Exposed Metal Sites

Konstantinos D. Vogiatzis, Prof. Wim Klopper, Dr. Andreas Mavrandonakis, Dr. Karin Fink

Journal:

Year:

2011

Language:

english

File:

PDF, 1.00 MB

english, 2011

33

Importance of Structural Motifs in Liquid Hydrogen Fluoride

Eva Perlt, Prof. Dr. Joachim Friedrich, Michael von Domaros, Prof. Dr. Barbara Kirchner

Journal:

Year:

2011

Language:

english

File:

PDF, 617 KB

english, 2011

34

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

Dr. Christoph R. Jacob

Journal:

Year:

2011

Language:

english

File:

PDF, 2.29 MB

english, 2011

35

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

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

Journal:

Year:

2011

Language:

english

File:

PDF, 602 KB

english, 2011

36

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

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

Journal:

Year:

2011

Language:

english

File:

PDF, 626 KB

english, 2011

37

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

Milan Ončák, Dr. Karel Berka, Prof. Petr Slavíček

Journal:

Year:

2011

Language:

english

File:

PDF, 773 KB

english, 2011

38

Relativistic Hamiltonians for Chemistry: A Primer

Prof. Trond Saue

Journal:

Year:

2011

Language:

english

File:

PDF, 934 KB

english, 2011

39

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

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

Journal:

Year:

2011

Language:

english

File:

PDF, 518 KB

english, 2011

40

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

Dr. Lars Goerigk, Holger Kruse, Prof. Dr. Stefan Grimme

Journal:

Year:

2011

Language:

english

File:

PDF, 499 KB

english, 2011

41

Editorial: Recent Progress in Theoretical and Computational Chemistry

Prof. Dr. Victor S. Batista, Prof. Dr. Stefan Grimme, Prof. Dr. Markus Reiher

Journal:

Year:

2011

Language:

english

File:

PDF, 468 KB

english, 2011

42

Computers to the rescue

Journal:

Year:

2011

Language:

english

File:

PDF, 434 KB

english, 2011

43

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

Dr. Isabelle Navizet, Prof. Ya-Jun Liu, Prof. Nicolas Ferré, Dr. Daniel Roca-Sanjuán, Prof. Roland Lindh

Journal:

Year:

2011

Language:

english

File:

PDF, 555 KB

english, 2011

44

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

Jelle M. Boereboom, Prof. Dr. Marc C. van Hemert, Prof. Dr. Johannes Neugebauer

Journal:

Year:

2011

File:

PDF, 1.55 MB

2011

45

Graphical Abstract: ChemPhysChem 17/2011

Journal:

Year:

2011

Language:

english

File:

PDF, 2.93 MB

english, 2011

46

Spotlights on our sister journals: ChemPhysChem 17/2011

Journal:

Year:

2011

Language:

english

File:

PDF, 1.25 MB

english, 2011

47

Preview: ChemPhysChem 18/2011

Journal:

Year:

2011

Language:

english

File:

PDF, 101 KB

english, 2011

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