Modeling of Molecular Properties Latest Publications

10.1002/9783527636402.ch16 ◽

2011 ◽

pp. 241-266 ◽

Author(s):

Gert Kiss ◽

Scott A. Johnson ◽

Geoffrey Nosrati ◽

Nihan Çelebi-Ölçüm ◽

Seonah Kim ◽

...

Keyword(s):

Computational Design ◽

New Protein

The Art of Choosing the Right Quantum Chemical Excited-State Method for Large Molecular Systems

10.1002/9783527636402.ch3 ◽

2011 ◽

pp. 29-47 ◽

Cited By ~ 15

Author(s):

Philipp H. P Harbach ◽

Andreas Dreuw

Keyword(s):

Excited State ◽

Quantum Chemical ◽

Molecular Systems ◽

State Method ◽

The Right

Tracing Ultrafast Electron Dynamics by Modern Propagator Approaches

10.1002/9783527636402.ch5 ◽

2011 ◽

pp. 65-75 ◽

Author(s):

Markus Pernpointner ◽

Alexander I. Kuleff ◽

Lorenz S. Cederbaum

Keyword(s):

Electron Dynamics ◽

Ultrafast Electron Dynamics

Mercury Detoxification by Bacteria: Simulations of Transcription Activation and MercuryCarbon Bond Cleavage

10.1002/9783527636402.ch20 ◽

2011 ◽

pp. 311-324

Author(s):

Hao-Bo Guo ◽

Jerry M. Parks ◽

Alexander Johs ◽

Jeremy C. Smith

Keyword(s):

Bond Cleavage ◽

Transcription Activation ◽

Carbon Bond ◽

Mercury Detoxification

Theoretical Investigation of the 13C NMR Chemical Shift-NCN Angle Correlation in N-Heterocyclic Carbenes

10.1002/9783527636402.ch22 ◽

2011 ◽

pp. 347-363 ◽

Author(s):

Michael Nonnenmacher ◽

Doris Kunz

Keyword(s):

Chemical Shift ◽

Theoretical Investigation ◽

13C Nmr ◽

Heterocyclic Carbenes ◽

Nmr Chemical Shift

Modeling of Complex Polyketides: Stereochemical Determination by a Combination of Computational and NMR Methods

10.1002/9783527636402.ch24 ◽

2011 ◽

pp. 397-411

Author(s):

Dirk Menche ◽

Sandra Dreisigacker

Keyword(s):

Nmr Methods

Cages and Clusters of Indium: Spherical Aromaticity?

10.1002/9783527636402.ch27 ◽

2011 ◽

pp. 455-468

Author(s):

Gerald Linti ◽

Martina Bühler ◽

Kirill Monakhov ◽

Thomas Zessin

Effects of Substituents on the Regioselectivity of Palladium-Catalyzed Allylic Substitutions: A DFT Study

10.1002/9783527636402.ch12 ◽

2011 ◽

pp. 191-206

Author(s):

Jevgenij A. Raskatov ◽

Guenter Helmchen

Keyword(s):

Dft Study ◽

Allylic Substitutions ◽

Palladium Catalyzed

Hydrogenation and Dehydrogenation of Dinuclear Boron- and Gallium Hydrides: Quantum Chemical Calculations and Experiments

10.1002/9783527636402.ch26 ◽

2011 ◽

pp. 425-453 ◽

Author(s):

Hans-Jörg Himmel

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical

Elucidation of the Conformational Freedom of Ferrocene Amino Acid (Bio)Conjugates: A Complementary Theoretical and Experimental Approach

10.1002/9783527636402.ch21 ◽

2011 ◽

pp. 325-346 ◽

Cited By ~ 7

Author(s):

Katja Heinze ◽

Kristina Hüttinger ◽

Daniel Siebler

Keyword(s):

Amino Acid ◽

Experimental Approach ◽

Conformational Freedom