Literature DB >> 11709993

Chemical applications of X-ray charge-density analysis.

T S Koritsanszky1, P Coppens.   

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Year:  2001        PMID： 11709993     DOI： 10.1021/cr990112c

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  34 in total

1.  Charge-density analysis of an iron-sulfur protein at an ultra-high resolution of 0.48 Å.

Authors:  Yu Hirano; Kazuki Takeda; Kunio Miki
Journal:  Nature       Date:  2016-05-18       Impact factor: 49.962

2.  Experimental analysis of charge redistribution due to chemical bonding by high-resolution transmission electron microscopy.

Authors:  Jannik C Meyer; Simon Kurasch; Hye Jin Park; Viera Skakalova; Daniela Künzel; Axel Gross; Andrey Chuvilin; Gerardo Algara-Siller; Siegmar Roth; Takayuki Iwasaki; Ulrich Starke; Jurgen H Smet; Ute Kaiser
Journal:  Nat Mater       Date:  2011-01-16       Impact factor: 43.841

Review 3.  Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics.

Authors:  A T Hagler
Journal:  J Comput Aided Mol Des       Date:  2018-11-30       Impact factor: 3.686

4.  Observation of the asphericity of 4f-electron density and its relation to the magnetic anisotropy axis in single-molecule magnets.

Authors:  Chen Gao; Alessandro Genoni; Song Gao; Shangda Jiang; Alessandro Soncini; Jacob Overgaard
Journal:  Nat Chem       Date:  2019-12-16       Impact factor: 24.427

5.  Effect of piratoxin II and acutohaemolysin phospholipase (PLA2) proteins on myristic fatty acid--an ONIOM and DFT study.

Authors:  Angamuthu Abiram; Ponmalai Kolandaivel
Journal:  J Mol Model       Date:  2010-03-12       Impact factor: 1.810

6.  Aromaticity balance, π-electron cooperativity and H-bonding properties in tautomerism of salicylideneaniline: the quantum theory of atoms in molecules (QTAIM) approach.

Authors:  Hasan Karabıyık; Resul Sevinçek; Hande Petek; Muhittin Aygün
Journal:  J Mol Model       Date:  2010-09-05       Impact factor: 1.810

7.  Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential.

Authors:  Chérif F Matta
Journal:  J Comput Chem       Date:  2014-04-29       Impact factor: 3.376

8.  Application of charge density methods to a protein model compound: calculation of Coulombic intermolecular interaction energies from the experimental charge density.

Authors:  Xue Li; Guang Wu; Yuriy A Abramov; Anatoliy V Volkov; Philip Coppens
Journal:  Proc Natl Acad Sci U S A       Date:  2002-09-09       Impact factor: 11.205

9.  lamaGOET: an interface for quantum crystallography.

Authors:  Lorraine A Malaspina; Alessandro Genoni; Simon Grabowsky
Journal:  J Appl Crystallogr       Date:  2021-04-16       Impact factor: 3.304

10.  On the error in the nucleus-centered multipolar expansion of molecular electron density and its topology: A direct-space computational study.

Authors:  J Robert Michael; Tibor Koritsanszky
Journal:  J Chem Phys       Date:  2017-05-28       Impact factor: 3.488
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