Literature DB >> 9896968

Completely numerical calculations on diatomic molecules in the local-density approximation.

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Abstract

Year:  1986        PMID： 9896968     DOI： 10.1103/physreva.33.2786

Source DB:  PubMed          Journal:  Phys Rev A Gen Phys        ISSN： 0556-2791


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  13 in total

1.  An atomistic view on human hemoglobin carbon monoxide migration processes.

Authors:  M Fátima Lucas; Víctor Guallar
Journal:  Biophys J       Date:  2012-02-21       Impact factor: 4.033

2.  Electronic structure and bonding of the dinuclear metal M2(CO)10 decacarbonyls: applications of natural orbitals for chemical valence.

Authors:  Rafik Menacer; Abdelghani May; Lotfi Belkhiri; Abdelhamid Mousser
Journal:  J Mol Model       Date:  2017-11-28       Impact factor: 1.810

3.  A Nonheme Thiolate-Ligated Cobalt Superoxo Complex: Synthesis and Spectroscopic Characterization, Computational Studies, and Hydrogen Atom Abstraction Reactivity.

Authors:  Jesse B Gordon; Avery C Vilbert; Maxime A Siegler; Kyle M Lancaster; Pierre Moënne-Loccoz; David P Goldberg
Journal:  J Am Chem Soc       Date:  2019-02-18       Impact factor: 15.419

4.  Superconductivity enhancement in phase-engineered molybdenum carbide/disulfide vertical heterostructures.

Authors:  Fu Zhang; Wenkai Zheng; Yanfu Lu; Lavish Pabbi; Kazunori Fujisawa; Ana Laura Elías; Anna R Binion; Tomotaroh Granzier-Nakajima; Tianyi Zhang; Yu Lei; Zhong Lin; Eric W Hudson; Susan B Sinnott; Luis Balicas; Mauricio Terrones
Journal:  Proc Natl Acad Sci U S A       Date:  2020-07-29       Impact factor: 11.205

5.  Electron transfer pathways in cytochrome c oxidase.

Authors:  M Fátima Lucas; Denis L Rousseau; Victor Guallar
Journal:  Biochim Biophys Acta       Date:  2011-03-16

6.  A Reactive, Photogenerated High-Spin (S = 2) FeIV(O) Complex via O2 Activation.

Authors:  Jesse B Gordon; Therese Albert; Aniruddha Dey; Sinan Sabuncu; Maxime A Siegler; Eckhard Bill; Pierre Moënne-Loccoz; David P Goldberg
Journal:  J Am Chem Soc       Date:  2021-12-16       Impact factor: 16.383

7.  Structures, Spectroscopic Properties, and Dioxygen Reactivity of 5- and 6-Coordinate Nonheme Iron(II) Complexes: A Combined Enzyme/Model Study of Thiol Dioxygenases.

Authors:  Jesse B Gordon; Jeremy P McGale; Joshua R Prendergast; Zahra Shirani-Sarmazeh; Maxime A Siegler; Guy N L Jameson; David P Goldberg
Journal:  J Am Chem Soc       Date:  2018-10-22       Impact factor: 15.419

8.  Proton-Coupled Electron-Transfer Reactivity Controls Iron versus Sulfur Oxidation in Nonheme Iron-Thiolate Complexes.

Authors:  Jesse B Gordon; Jeremy P McGale; Maxime A Siegler; David P Goldberg
Journal:  Inorg Chem       Date:  2021-04-19       Impact factor: 5.165

9.  Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory.

Authors:  Ayush K Narsaria; Jordi Poater; Célia Fonseca Guerra; Andreas W Ehlers; Koop Lammertsma; F Matthias Bickelhaupt
Journal:  J Comput Chem       Date:  2018-12-15       Impact factor: 3.376

10.  Density functionals of chemical bonding.

Authors:  Mihai V Putz
Journal:  Int J Mol Sci       Date:  2008-06-26       Impact factor: 6.208
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