Literature DB >> 17450551

Geometry optimization using generalized, chemically meaningful constraints.

Peter H M Budzelaar1.   

Abstract

An external geometry optimizer (BOptimize) is described that can be used together with a number of existing quantum-chemical codes (Gaussian, Gamess-UK, Turbomole, ADF, Orca, Priroda, Spartan-PM3, Mopac) and allows flexible and general constrained optimizations. Some details of the implementation are discussed, and examples are provided of constrained optimizations that would be difficult or impossible to perform with existing optimizers. (c) 2007 Wiley Periodicals, Inc.

Entities:  

Year:  2007        PMID： 17450551     DOI： 10.1002/jcc.20740

Source DB:  PubMed          Journal:  J Comput Chem        ISSN： 0192-8651            Impact factor:   3.376


  6 in total

1.  Metalloradical approach to 2H-chromenes.

Authors:  Nanda D Paul; Sutanuva Mandal; Matthias Otte; Xin Cui; X Peter Zhang; Bas de Bruin
Journal:  J Am Chem Soc       Date:  2014-01-08       Impact factor: 15.419

2.  Ruthenium PNN(O) Complexes: Cooperative Reactivity and Application as Catalysts for Acceptorless Dehydrogenative Coupling Reactions.

Authors:  Sandra Y de Boer; Ties J Korstanje; Stefan R La Rooij; Rogier Kox; Joost N H Reek; Jarl Ivar van der Vlugt
Journal:  Organometallics       Date:  2017-04-06       Impact factor: 3.876

3.  Porphyrin Cobalt(III) "Nitrene Radical" Reactivity; Hydrogen Atom Transfer from Ortho-YH Substituents to the Nitrene Moiety of Cobalt-Bound Aryl Nitrene Intermediates (Y = O, NH).

Authors:  Monalisa Goswami; Christophe Rebreyend; Bas de Bruin
Journal:  Molecules       Date:  2016-02-20       Impact factor: 4.411

4.  DFT Provides Insight into the Additive-Free Conversion of Aqueous Methanol to Dihydrogen Catalyzed by [Ru(trop2dad)]: Importance of the (Electronic) Flexibility of the Diazadiene Moiety.

Authors:  Vivek Sinha; Monica Trincado; Hansjörg Grützmacher; Bas de Bruin
Journal:  J Am Chem Soc       Date:  2018-10-01       Impact factor: 15.419

5.  Reactivity of a Unique Si(I)-Si(I)-Based η2-Bis(silylene) Iron Complex.

Authors:  Zhiyuan He; Lingyu Liu; Felix J de Zwart; Xiaolian Xue; Andreas W Ehlers; KaKing Yan; Serhiy Demeshko; Jarl Ivar van der Vlugt; Bas de Bruin; Jeremy Krogman
Journal:  Inorg Chem       Date:  2022-07-20       Impact factor: 5.436

6.  Nickel-Alkyl Complexes with a Reactive PNC-Pincer Ligand.

Authors:  Linda S Jongbloed; Nicolas Vogt; Aaron Sandleben; Bas de Bruin; Axel Klein; Jarl Ivar van der Vlugt
Journal:  Eur J Inorg Chem       Date:  2018-04-27       Impact factor: 2.524
  6 in total

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