Literature DB >> 16739150

Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory.

Stefan Grimme1.   

Abstract

Entities:  

Year:  2006        PMID： 16739150     DOI： 10.1002/anie.200600448

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN： 1433-7851            Impact factor:   15.336


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  19 in total

1.  Performance of Becke's half-and-half functional for non-covalent interactions: energetics, geometries and electron densities.

Authors:  Konstantinos Gkionis; J Grant Hill; Steven P Oldfield; James A Platts
Journal:  J Mol Model       Date:  2009-02-11       Impact factor: 1.810

2.  An assessment of DFT methods for predicting the thermochemistry of ion-molecule reactions of group 14 elements (Si, Ge, Sn).

Authors:  Igor S Ignatyev; Manuel Montejo; Juan Jesús López González
Journal:  J Mol Model       Date:  2013-11-08       Impact factor: 1.810

3.  A reevaluation of computed proton affinities for the common alpha-amino acids.

Authors:  Scott Gronert; David C Simpson; Keyanna M Conner
Journal:  J Am Soc Mass Spectrom       Date:  2009-07-14       Impact factor: 3.109

Review 4.  Quantum mechanical investigations of organocatalysis: mechanisms, reactivities, and selectivities.

Authors:  Paul Ha-Yeon Cheong; Claude Y Legault; Joann M Um; Nihan Çelebi-Ölçüm; K N Houk
Journal:  Chem Rev       Date:  2011-06-28       Impact factor: 60.622

5.  Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.

Authors:  Maja Gruden; Ljubica Andjeklović; Akkarapattiakal Kuriappan Jissy; Stepan Stepanović; Matija Zlatar; Qiang Cui; Marcus Elstner
Journal:  J Comput Chem       Date:  2017-07-24       Impact factor: 3.376

6.  Synthetic scope, computational chemistry and mechanism of a base induced 5-endo cyclization of benzyl alkynyl sulfides.

Authors:  John M Motto; Alvaro Castillo; Alexander Greer; Laura K Montemayer; Erin E Sheepwash; Adrian L Schwan
Journal:  Tetrahedron       Date:  2011-02-04       Impact factor: 2.457

7.  Overcoming lability of extremely long alkane carbon-carbon bonds through dispersion forces.

Authors:  Peter R Schreiner; Lesya V Chernish; Pavel A Gunchenko; Evgeniya Yu Tikhonchuk; Heike Hausmann; Michael Serafin; Sabine Schlecht; Jeremy E P Dahl; Robert M K Carlson; Andrey A Fokin
Journal:  Nature       Date:  2011-09-14       Impact factor: 49.962

8.  Metal-doped graphene layers composed with boron nitride-graphene as an insulator: a nano-capacitor.

Authors:  Majid Monajjemi
Journal:  J Mol Model       Date:  2014-10-31       Impact factor: 1.810

9.  A hierarchy of homodesmotic reactions for thermochemistry.

Authors:  Steven E Wheeler; Kendall N Houk; Paul v R Schleyer; Wesley D Allen
Journal:  J Am Chem Soc       Date:  2009-02-25       Impact factor: 15.419

10.  Accurate reaction enthalpies and sources of error in DFT thermochemistry for aldol, Mannich, and alpha-aminoxylation reactions.

Authors:  Steven E Wheeler; Antonio Moran; Susan N Pieniazek; K N Houk
Journal:  J Phys Chem A       Date:  2009-09-24       Impact factor: 2.781
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