Literature DB >> 22204633

Multiconfiguration self-consistent field and multireference configuration interaction methods and applications.

Péter G Szalay1, Thomas Müller, Gergely Gidofalvi, Hans Lischka, Ron Shepard.   

Abstract

Mesh：

Year:  2011        PMID： 22204633     DOI： 10.1021/cr200137a

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


× No keyword cloud information.
  31 in total

1.  Benchmarking coupled cluster methods on singlet excited states of nucleobases.

Authors:  Dániel Kánnár; Péter G Szalay
Journal:  J Mol Model       Date:  2014-11-14       Impact factor: 1.810

2.  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

3.  Cn (n=2-4): current status.

Authors:  A J C Varandas; C M R Rocha
Journal:  Philos Trans A Math Phys Eng Sci       Date:  2018-03-13       Impact factor: 4.226

4.  Machine Learning for Electronically Excited States of Molecules.

Authors:  Julia Westermayr; Philipp Marquetand
Journal:  Chem Rev       Date:  2020-11-19       Impact factor: 60.622

5.  Electronic and ionization spectra of 1,1-diamino-2,2-dinitroethylene, FOX-7.

Authors:  Itamar Borges
Journal:  J Mol Model       Date:  2014-02-18       Impact factor: 1.810

6.  Machine Learning Force Fields.

Authors:  Oliver T Unke; Stefan Chmiela; Huziel E Sauceda; Michael Gastegger; Igor Poltavsky; Kristof T Schütt; Alexandre Tkatchenko; Klaus-Robert Müller
Journal:  Chem Rev       Date:  2021-03-11       Impact factor: 60.622

7.  Comparison of Spin-Flip TDDFT-Based Conical Intersection Approaches with XMS-CASPT2.

Authors:  Max Winslow; Warren B Cross; David Robinson
Journal:  J Chem Theory Comput       Date:  2020-05-04       Impact factor: 6.006

8.  Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems.

Authors:  John A Keith; Valentin Vassilev-Galindo; Bingqing Cheng; Stefan Chmiela; Michael Gastegger; Klaus-Robert Müller; Alexandre Tkatchenko
Journal:  Chem Rev       Date:  2021-07-07       Impact factor: 60.622

9.  The multiradical character of one- and two-dimensional graphene nanoribbons.

Authors:  Felix Plasser; Hasan Pašalić; Martin H Gerzabek; Florian Libisch; Rafael Reiter; Joachim Burgdörfer; Thomas Müller; Ron Shepard; Hans Lischka
Journal:  Angew Chem Int Ed Engl       Date:  2013-01-28       Impact factor: 15.336

10.  Nonadiabatic photodynamics of a retinal model in polar and nonpolar environment.

Authors:  Matthias Ruckenbauer; Mario Barbatti; Thomas Müller; Hans Lischka
Journal:  J Phys Chem A       Date:  2013-03-21       Impact factor: 2.781
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.