Literature DB >> 10043209

Direct calculation of electron density in density-functional theory.

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Abstract

Year:  1991        PMID: 10043209     DOI: 10.1103/PhysRevLett.66.1438

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


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  43 in total

1.  Electron-density-dependent fused-sphere surfaces derived from pseudopotential calculations.

Authors:  G A Arteca; N D Grant
Journal:  J Comput Aided Mol Des       Date:  1999-05       Impact factor: 3.686

2.  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

3.  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

4.  Critical assessment of quantum mechanics based energy restraints in protein crystal structure refinement.

Authors:  Ning Yu; Xue Li; Guanglei Cui; Seth A Hayik; Kenneth M Merz
Journal:  Protein Sci       Date:  2006-12       Impact factor: 6.725

5.  Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state.

Authors:  Hao Hu; Zhenyu Lu; Marcus Elstner; Jan Hermans; Weitao Yang
Journal:  J Phys Chem A       Date:  2007-05-03       Impact factor: 2.781

6.  Density-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye.

Authors:  Kazuhiro Fujimoto; Weitao Yang
Journal:  J Chem Phys       Date:  2008-08-07       Impact factor: 3.488

Review 7.  Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods.

Authors:  Hao Hu; Weitao Yang
Journal:  Annu Rev Phys Chem       Date:  2008       Impact factor: 12.703

8.  Elongation cutoff technique: low-order scaling SCF method.

Authors:  Jacek Korchowiec; Jakub Lewandowski
Journal:  J Mol Model       Date:  2008-04-02       Impact factor: 1.810

9.  Iterative stochastic subspace self-consistent field method.

Authors:  Pierre-François Loos; Jean-Louis Rivail; Xavier Assfeld
Journal:  J Mol Model       Date:  2017-05-02       Impact factor: 1.810

Review 10.  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

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