Literature DB >> 10046849

Large scale electronic structure calculations.

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Abstract

Year:  1992        PMID： 10046849     DOI： 10.1103/PhysRevLett.69.3547

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


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  8 in total

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2.  An efficient and accurate molecular alignment and docking technique using ab initio quality scoring.

Authors:  László Füsti-Molnár; Kenneth M Merz
Journal:  J Chem Phys       Date:  2008-07-14       Impact factor: 3.488

3.  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

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

Authors:  Min Peng; Haoping Zheng
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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.  Analysis of the Errors in the Electrostatically Embedded Many-Body Expansion of the Energy and the Correlation Energy for Zn and Cd Coordination Complexes with Five and Six Ligands and Use of the Analysis to Develop a Generally Successful Fragmentation Strategy.

Authors:  Elbek K Kurbanov; Hannah R Leverentz; Donald G Truhlar; Elizabeth A Amin
Journal:  J Chem Theory Comput       Date:  2013-06-11       Impact factor: 6.006

7.  Transferable Machine-Learning Model of the Electron Density.

Authors:  Andrea Grisafi; Alberto Fabrizio; Benjamin Meyer; David M Wilkins; Clemence Corminboeuf; Michele Ceriotti
Journal:  ACS Cent Sci       Date:  2018-12-26       Impact factor: 14.553

8.  Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS.

Authors:  Zhaolong Luo; Xinming Qin; Lingyun Wan; Wei Hu; Jinlong Yang
Journal:  Front Chem       Date:  2020-11-26       Impact factor: 5.221
  8 in total

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