Literature DB >> 10060892

Density functional and density matrix method scaling linearly with the number of atoms.

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Abstract

Year:  1996        PMID： 10060892     DOI： 10.1103/PhysRevLett.76.3168

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN： 0031-9007            Impact factor:   9.161


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  25 in total

1.  A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz.

Authors:  Igor Ying Zhang; Xin Xu; Yousung Jung; William A Goddard
Journal:  Proc Natl Acad Sci U S A       Date:  2011-11-23       Impact factor: 11.205

2.  Light activation of the isomerization and deprotonation of the protonated Schiff base retinal.

Authors:  Carlos Kubli-Garfias; Karim Salazar-Salinas; Emily C Perez-Angel; Jorge M Seminario
Journal:  J Mol Model       Date:  2011-01-05       Impact factor: 1.810

Review 3.  Big-Data Science in Porous Materials: Materials Genomics and Machine Learning.

Authors:  Kevin Maik Jablonka; Daniele Ongari; Seyed Mohamad Moosavi; Berend Smit
Journal:  Chem Rev       Date:  2020-06-10       Impact factor: 60.622

4.  Nearsightedness of electronic matter.

Authors:  E Prodan; W Kohn
Journal:  Proc Natl Acad Sci U S A       Date:  2005-08-08       Impact factor: 11.205

Review 5.  Towards the computational design of solid catalysts.

Authors:  J K Nørskov; T Bligaard; J Rossmeisl; C H Christensen
Journal:  Nat Chem       Date:  2009-04       Impact factor: 24.427

6.  Spherical harmonics based descriptor for neural network potentials: Structure and dynamics of Au147 nanocluster.

Authors:  Shweta Jindal; Siva Chiriki; Satya S Bulusu
Journal:  J Chem Phys       Date:  2017-05-28       Impact factor: 3.488

7.  Linear-scaling quantum calculations using non-orthogonal localized molecular orbitals.

Authors:  Steven K Burger; Weitao Yang
Journal:  J Phys Condens Matter       Date:  2008-07-23       Impact factor: 2.333

8.  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

9.  Chemical transferability of functional groups follows from the nearsightedness of electronic matter.

Authors:  Stijn Fias; Farnaz Heidar-Zadeh; Paul Geerlings; Paul W Ayers
Journal:  Proc Natl Acad Sci U S A       Date:  2017-10-16       Impact factor: 11.205

10.  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
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