Literature DB >> 9998800

Self-consistently determined properties of solids without band-structure calculations.

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Abstract

Year:  1991        PMID： 9998800     DOI： 10.1103/physrevb.44.8454

Source DB:  PubMed          Journal:  Phys Rev B Condens Matter        ISSN： 0163-1829


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  14 in total

1.  Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory.

Authors:  Marcin Dułak; Tomasz A Wesołowski
Journal:  J Mol Model       Date:  2007-03-13       Impact factor: 1.810

2.  Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure.

Authors:  Tanner Culpitt; Kurt R Brorsen; Sharon Hammes-Schiffer
Journal:  J Chem Phys       Date:  2017-06-07       Impact factor: 3.488

3.  Equivalent potential of water for the electronic structure of glycine.

Authors:  Min Peng; Haoping Zheng
Journal:  J Mol Model       Date:  2010-04-10       Impact factor: 1.810

4.  Extending density functional embedding theory for covalently bonded systems.

Authors:  Kuang Yu; Emily A Carter
Journal:  Proc Natl Acad Sci U S A       Date:  2017-12-04       Impact factor: 11.205

5.  Ab initio simulation of the effect of the potential of water on the electronic structure of arginine.

Authors:  Xingrong Wang; Haoping Zheng
Journal:  J Mol Model       Date:  2011-05-28       Impact factor: 1.810

6.  Liquid water simulations with the density fragment interaction approach.

Authors:  Xiangqian Hu; Yingdi Jin; Xiancheng Zeng; Hao Hu; Weitao Yang
Journal:  Phys Chem Chem Phys       Date:  2012-04-02       Impact factor: 3.676

7.  On the Origins of the Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in S(N)2 Reactions.

Authors:  Edina Rosta; Arieh Warshel
Journal:  J Chem Theory Comput       Date:  2012-03-29       Impact factor: 6.006

Review 8.  Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies.

Authors:  Shina C L Kamerlin; Maciej Haranczyk; Arieh Warshel
Journal:  J Phys Chem B       Date:  2009-02-05       Impact factor: 2.991

9.  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

10.  A Simple, Exact Density-Functional-Theory Embedding Scheme.

Authors:  Frederick R Manby; Martina Stella; Jason D Goodpaster; Thomas F Miller
Journal:  J Chem Theory Comput       Date:  2012-07-17       Impact factor: 6.006
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