Volume 139, Issue 4

Search all Monatshefte für Chemie - Chemical Monthly articles

April 2008

Computational chemistry (Editors: Peter Schuster and Peter Wolschann)

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14 articles in this issue

Computational chemistry
Peter Schuster
Peter Wolschann
Editorial 18 January 2008 Pages: III - IV
Computational Chemistry techniques: covering orders of magnitude in space, time, and accuracy
Alexander F. Sax
Review 14 March 2008 Pages: 299 - 308
Accurate thermochemistry from quantum chemical calculations?
Walter M. F. Fabian
Review 14 March 2008 Pages: 309 - 318
Quantum chemical calculations of electronically excited states: formamide, its protonated form and alkali cation complexes as case studies
Ivana Antol
Mario Barbatti
Hans Lischka
OriginalPaper 14 March 2008 Pages: 319 - 328
Kolbe-Schmitt reaction of sodium 2-naphthoxide
Zoran Marković
Svetlana Marković
Igor Đurović
OriginalPaper 14 March 2008 Pages: 329 - 335
Ruthenium-mediated C–C coupling reactions of alkynes – mechanistic investigations based on DFT calculations
Karl Kirchner
OriginalPaper 14 March 2008 Pages: 337 - 348
Theoretical investigation (DFT and MP2) of the intermolecular proton transfer in the supersystems uracil-(H₂O)_n and uracil-(CH₃OH)_n (n = 1, 2)
Vassil B. Delchev
Ivan G. Shterev
Hans Mikosch
OriginalPaper 14 March 2008 Pages: 349 - 362
Density functional calculations on cyclodextrins
Alfred Karpfen
Elisabeth Liedl
Peter Wolschann
OriginalPaper 14 March 2008 Pages: 363 - 371
Adsorption and reaction of organic molecules on solid surfaces – ab-initio density functional investigations
Jürgen Hafner
Review 14 March 2008 Pages: 373 - 387
First-principles approach to the understanding of π-conjugated organic semiconductors
Peter Puschnig
Claudia Ambrosch-Draxl
OriginalPaper 14 March 2008 Pages: 389 - 399
Hydrophobic moments as physicochemical descriptors in structure-activity relationship studies of P-glycoprotein inhibitors
Gerhard König
Peter Chiba
Gerhard F. Ecker
OriginalPaper 14 March 2008 Pages: 401 - 405
Quantitative structure – activity relationship studies on membrane receptors inhibition by antipsychotic drugs. Application to schizophrenia treatment
Speranta Avram
Heinz Berner
Peter Wolschann
OriginalPaper 18 March 2008 Pages: 407 - 426
Modeling in biological chemistry. From biochemical kinetics to systems biology
Peter Schuster
Review 14 March 2008 Pages: 427 - 446
Beyond energy minimization: approaches to the kinetic folding of RNA
Christoph Flamm
Ivo L. Hofacker
Review 10 March 2008 Pages: 447 - 457

Volume 139, Issue 4

Computational chemistry

Computational Chemistry techniques: covering orders of magnitude in space, time, and accuracy

Accurate thermochemistry from quantum chemical calculations?

Quantum chemical calculations of electronically excited states: formamide, its protonated form and alkali cation complexes as case studies

Kolbe-Schmitt reaction of sodium 2-naphthoxide

Ruthenium-mediated C–C coupling reactions of alkynes – mechanistic investigations based on DFT calculations

Theoretical investigation (DFT and MP2) of the intermolecular proton transfer in the supersystems uracil-(H₂O)_n and uracil-(CH₃OH)_n (n = 1, 2)

Density functional calculations on cyclodextrins

Adsorption and reaction of organic molecules on solid surfaces – ab-initio density functional investigations

First-principles approach to the understanding of π-conjugated organic semiconductors

Hydrophobic moments as physicochemical descriptors in structure-activity relationship studies of P-glycoprotein inhibitors

Quantitative structure – activity relationship studies on membrane receptors inhibition by antipsychotic drugs. Application to schizophrenia treatment

Modeling in biological chemistry. From biochemical kinetics to systems biology

Beyond energy minimization: approaches to the kinetic folding of RNA

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