Application of long-range corrected density-functional theory to excess electron attachment to biomolecules

Long Range ◽

Density Functional ◽

Electron Attachment ◽

Excess Electron ◽

Range-separation by the Yukawa potential in long-range corrected density functional theory with Gaussian-type basis functions

Chemical Physics Letters ◽

10.1016/j.cplett.2008.07.103 ◽

2008 ◽

Vol 462 (4-6) ◽

pp. 348-351 ◽

Cited By ~ 47

Author(s):

Yoshinobu Akinaga ◽

Seiichiro Ten-no

Keyword(s):

Long Range ◽

Density Functional ◽

Yukawa Potential ◽

Basis Functions ◽

Functional Theory ◽

Gaussian Type

A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH 3 ) n ](M = Be, Mg and Ca; n = 1–3)

Journal of Computational Chemistry ◽

10.1002/jcc.25371 ◽

2018 ◽

Vol 40 (9) ◽

pp. 971-979 ◽

Cited By ~ 6

Author(s):

Yan Ying Liang ◽

Bo Li ◽

Xuan Xu ◽

Feng Long Gu ◽

Chaoyuan Zhu

Keyword(s):

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Excess Electron ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electron Compounds

Evaluation of Nonlinear Optical Properties of Large Conjugated Molecular Systems by Long-Range-Corrected Density Functional Theory

Computational Methods for Large Systems ◽

10.1002/9780470930779.ch14 ◽

2011 ◽

pp. 475-491

Author(s):

Hideo Sekino ◽

Akihide Miyazaki ◽

Jong-Won Song ◽

Kimihiko Hirao

Keyword(s):

Optical Properties ◽

Long Range ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Functional Theory ◽

Molecular Systems

Interaction of H2O with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b06136 ◽

2019 ◽

Vol 123 (45) ◽

pp. 27465-27476 ◽

Cited By ~ 3

Author(s):

Marietjie J. Ungerer ◽

David Santos-Carballal ◽

Abdelaziz Cadi-Essadek ◽

Cornelia G. C. E. van Sittert ◽

Nora H. de Leeuw

Keyword(s):

Long Range ◽

Density Functional ◽

Density Functional Theory Study ◽

Reply to “Comment on ‘Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory’”

The Journal of Physical Chemistry A ◽

10.1021/jp908490z ◽

2009 ◽

Vol 113 (41) ◽

pp. 11095-11095 ◽

Cited By ~ 2

Author(s):

Lasse Jensen ◽

Niranjan Govind

Keyword(s):

Excited States ◽

Long Range ◽

Density Functional ◽

Time Dependent ◽

Base Pairs ◽

Functional Theory ◽

Dna Base ◽

Dna Base Pairs ◽

Dependent Density

Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b00162 ◽

2017 ◽

Vol 121 (9) ◽

pp. 2035-2045

Author(s):

Yukio Kawashima ◽

Kimihiko Hirao

Keyword(s):

Plane Wave ◽

Long Range ◽

Density Functional ◽

Basis Sets ◽

Potential curves for alkaline-earth dimers by density functional theory with long-range correlation corrections

Chemical Physics Letters ◽

10.1016/j.cplett.2005.09.059 ◽

2005 ◽

Vol 416 (4-6) ◽

pp. 370-375 ◽

Cited By ~ 47

Author(s):

Iann C. Gerber ◽

János G. Ángyán

Keyword(s):

Long Range ◽

Density Functional ◽

Alkaline Earth ◽

Functional Theory ◽

Range Correlation ◽

Potential Curves ◽

Correlation Corrections

Functional dependence of excitation energy for pentacene/C60model complex in the nonempirically tuned long-range corrected density functional theory

International Journal of Quantum Chemistry ◽

10.1002/qua.24023 ◽

2012 ◽

Vol 113 (3) ◽

pp. 252-256 ◽

Cited By ~ 22

Author(s):

Takuya Minami ◽

Soichi Ito ◽

Masayoshi Nakano

Keyword(s):

Excitation Energy ◽

Long Range ◽

Density Functional ◽

Functional Dependence ◽

Exchange coupling constants using density functional theory: Long-range corrected functionals

Journal of Computational Chemistry ◽

10.1002/jcc.21788 ◽

2011 ◽

Vol 32 (9) ◽

pp. 1998-2004 ◽

Cited By ~ 40

Author(s):

Eliseo Ruiz

Keyword(s):

Long Range ◽

Exchange Coupling ◽

Density Functional ◽

Coupling Constants ◽

The effect of silyl and phenyl functional group end caps on the nonlinear optical properties of polyynes: A long-range corrected density functional theory study

International Journal of Quantum Chemistry ◽

10.1002/qua.22026 ◽

2009 ◽

Vol 109 (9) ◽

pp. 2012-2022 ◽

Cited By ~ 16

Author(s):

Jong-Won Song ◽

Mark A. Watson ◽

Hideo Sekino ◽

Kimihiko Hirao

Keyword(s):

Optical Properties ◽

Long Range ◽

Density Functional ◽

Nonlinear Optical ◽

Functional Group ◽

Nonlinear Optical Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

End Caps