Literature DB >> 22191548

Challenges for density functional theory.

Aron J Cohen1, Paula Mori-Sánchez, Weitao Yang.   

Abstract

Year:  2011        PMID： 22191548     DOI： 10.1021/cr200107z

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


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  137 in total

1.  π- vs σ-radical states of one-electron-oxidized DNA/RNA bases: a density functional theory study.

Authors:  Anil Kumar; Michael D Sevilla
Journal:  J Phys Chem B       Date:  2013-09-19       Impact factor: 2.991

2.  Nuclear quantum effects and hydrogen bond fluctuations in water.

Authors:  Michele Ceriotti; Jérôme Cuny; Michele Parrinello; David E Manolopoulos
Journal:  Proc Natl Acad Sci U S A       Date:  2013-09-06       Impact factor: 11.205

3.  Calculating the geometry and Raman spectrum of physiological bis(L-histidinato)copper(II): an assessment of DFT functionals for aqueous and isolated systems.

Authors:  Jasmina Sabolović; Michael Ramek; Marijana Marković
Journal:  J Mol Model       Date:  2017-09-26       Impact factor: 1.810

4.  Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics.

Authors:  Ying Wang; Xinsheng Jin; Haoyu S Yu; Donald G Truhlar; Xiao He
Journal:  Proc Natl Acad Sci U S A       Date:  2017-07-24       Impact factor: 11.205

5.  Perspective: Quantum mechanical methods in biochemistry and biophysics.

Authors:  Qiang Cui
Journal:  J Chem Phys       Date:  2016-10-14       Impact factor: 3.488

6.  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

7.  Describing strong correlation with fractional-spin correction in density functional theory.

Authors:  Neil Qiang Su; Chen Li; Weitao Yang
Journal:  Proc Natl Acad Sci U S A       Date:  2018-09-10       Impact factor: 11.205

8.  Structures of the neutral and positively charged forms of the 4,4',4″-tris(N,N-phenyl-3-methylphenylamino)triphenylamine (m-MTDATA) molecule and its dimer, and charge localization in the corresponding cationic species.

Authors:  Andrey Safonov; Elena Rykova; Alexander Bagaturyants
Journal:  J Mol Model       Date:  2018-11-28       Impact factor: 1.810

9.  Nature of ground and electronic excited states of higher acenes.

Authors:  Yang Yang; Ernest R Davidson; Weitao Yang
Journal:  Proc Natl Acad Sci U S A       Date:  2016-08-15       Impact factor: 11.205

10.  Hydrogen bonded and stacked geometries of the temozolomide dimer.

Authors:  Okuma Emile Kasende; Jules Tshishimbi Muya; Vincent de Paul N Nziko; Steve Scheiner
Journal:  J Mol Model       Date:  2016-03-14       Impact factor: 1.810
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