Search Result "4-Component calculations"


Relativistic Calculation of Hyperfine Parameters of Mercury Compounds

Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 3 Year: 2013 Page: 284-290
Author(s): Michael Filatov,Wenli Zou,Dieter Cremer

A Perspective on Quantum Mechanics Calculations in ADMET Predictions

Journal: Current Topics in Medicinal Chemistry
Volume: 13 Issue: 11 Year: 2013 Page: 1257-1272
Author(s): J. Phillip Bowen,Osman F. Guner

Calculation Methods for the Enhancement of Pharmaceutical Properties in Small Molecules: Estimating the Cationic pKa

Journal: Current Pharmaceutical Design
Volume: 19 Issue: 2 Year: 2013 Page: 4310-4315
Author(s): Ann R. Hermone, Rick Gussio

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Optimizing the Structure of Tetracyanoplatinate (II): A Comparison of Relativistic Density Functional Theory Methods

Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 3 Year: 2013 Page: 213-219
Author(s): Asmus O. Dohn,Klaus B. Moller,Stephan P. A. Sauer

Recent Developments In Raman Optical Activity Calculations On Biomolecules (Mini-review)

Journal: Current Physical Chemistry
Volume: 3 Issue: 2 Year: 2013 Page: 140-150
Author(s): Christian Johannessen, Ewan W. Blanch

open access plus

On the Use of Locally Dense Basis Sets in the Calculation of EPR Hyperfine Couplings: A Study on Model Systems for Bio-Inorganic Fe and Co Complexes

Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 3 Year: 2013 Page: 270-283
Author(s): Birgitte O. Milhoj,Erik D. Hedegard,Stephan P. A. Sauer

Combining In Silico Protein Stability Calculations with Structure-Function Relationships to Explore the Effect of Polymorphic Variation on Cytochrome P450 Drug Metabolism

Journal: Current Drug Metabolism
Volume: 14 Issue: 7 Year: 2013 Page: 745-763
Author(s): Lauren Arendse,Tom L. Blundell,Jonathan Blackburn

Experimental and Theoretical Studies of Photoluminescence in ZnS Obtained by Microwave-Assisted Solvothermal Method

Journal: Current Physical Chemistry
Volume: 3 Issue: 4 Year: 2013 Page: 413-418
Author(s): Mateus M. Ferrer,Yuri V.B. de Santana,Cristiane W. Raubach,Julio R. Sambrano,Elson Longo

The Hyper-Wiener Index of One-pentagonal Carbon Nanocone

Journal: Current Nanoscience
Volume: 9 Issue: 4 Year: 2013 Page: 557-560
Author(s): M. R. Darafsheh, M. H. Khalifeh, H. Jolany

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