Literature DB >> 22206503

Explicitly correlated electrons in molecules.

Christof Hättig1, Wim Klopper, Andreas Köhn, David P Tew.   

Abstract

Year:  2011        PMID： 22206503     DOI： 10.1021/cr200168z

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


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  19 in total

1.  Communication: Almost error-free resolution-of-the-identity correlation methods by null space removal of the particle-hole interactions.

Authors:  Henry F Schurkus; Arne Luenser; Christian Ochsenfeld
Journal:  J Chem Phys       Date:  2017-06-07       Impact factor: 3.488

2.  Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation.

Authors:  Anant Dixit; Julien Claudot; Sébastien Lebègue; Dario Rocca
Journal:  J Chem Phys       Date:  2017-06-07       Impact factor: 3.488

3.  Perspective: Quantum mechanical methods in biochemistry and biophysics.

Authors:  Qiang Cui
Journal:  J Chem Phys       Date:  2016-10-14       Impact factor: 3.488

4.  Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

Authors:  Konstantinos D Vogiatzis; Mikhail V Polynski; Justin K Kirkland; Jacob Townsend; Ali Hashemi; Chong Liu; Evgeny A Pidko
Journal:  Chem Rev       Date:  2018-10-30       Impact factor: 60.622

5.  Towards an exact description of electronic wavefunctions in real solids.

Authors:  George H Booth; Andreas Grüneis; Georg Kresse; Ali Alavi
Journal:  Nature       Date:  2012-12-19       Impact factor: 49.962

6.  Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules.

Authors:  Rui-Jie Xue; Adam Grofe; He Yin; Zexing Qu; Jiali Gao; Hui Li
Journal:  J Chem Theory Comput       Date:  2016-12-07       Impact factor: 6.006

7.  MP2-F12 Basis Set Convergence near the Complete Basis Set Limit: Are h Functions Sufficient?

Authors:  Nisha Mehta; Jan M L Martin
Journal:  J Phys Chem A       Date:  2022-06-10       Impact factor: 2.944

8.  TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.

Authors:  Sree Ganesh Balasubramani; Guo P Chen; Sonia Coriani; Michael Diedenhofen; Marius S Frank; Yannick J Franzke; Filipp Furche; Robin Grotjahn; Michael E Harding; Christof Hättig; Arnim Hellweg; Benjamin Helmich-Paris; Christof Holzer; Uwe Huniar; Martin Kaupp; Alireza Marefat Khah; Sarah Karbalaei Khani; Thomas Müller; Fabian Mack; Brian D Nguyen; Shane M Parker; Eva Perlt; Dmitrij Rappoport; Kevin Reiter; Saswata Roy; Matthias Rückert; Gunnar Schmitz; Marek Sierka; Enrico Tapavicza; David P Tew; Christoph van Wüllen; Vamsee K Voora; Florian Weigend; Artur Wodyński; Jason M Yu
Journal:  J Chem Phys       Date:  2020-05-14       Impact factor: 3.488

9.  Theoretical insights into the nature of halogen bonding in prereactive complexes.

Authors:  J Grant Hill; Xiaojun Hu
Journal:  Chemistry       Date:  2013-02-18       Impact factor: 5.236

10.  The thermochemistry of london dispersion-driven transition metal reactions: getting the 'right answer for the right reason'.

Authors:  Andreas Hansen; Christoph Bannwarth; Stefan Grimme; Predrag Petrović; Christophe Werlé; Jean-Pierre Djukic
Journal:  ChemistryOpen       Date:  2014-09-04       Impact factor: 2.911
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