Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn–Sham Density Functional Theory with Long-Range Corrected Functionals

Kimihiko Hirao; Takahito Nakajima; Bun Chan; Jong-Won Song; Han-Seok Bae

doi:10.1021/acs.jpca.0c07087

Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn–Sham Density Functional Theory with Long-Range Corrected Functionals

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c07087 ◽

2020 ◽

Vol 124 (50) ◽

pp. 10482-10494

Author(s):

Kimihiko Hirao ◽

Takahito Nakajima ◽

Bun Chan ◽

Jong-Won Song ◽

Han-Seok Bae

Keyword(s):

Density Functional Theory ◽

Nucleic Acid ◽

Long Range ◽

Density Functional ◽

Core Level ◽

Nucleic Acid Bases ◽

Excitation Energies ◽

Functional Theory ◽

Orbital Energies

Excitation energies expressed as orbital energies of Kohn–Sham density functional theory with long‐range corrected functionals

Journal of Computational Chemistry ◽

10.1002/jcc.26181 ◽

2020 ◽

Vol 41 (14) ◽

pp. 1368-1383 ◽

Cited By ~ 4

Author(s):

Kimihiko Hirao ◽

Bun Chan ◽

Jong‐Won Song ◽

Kamala Bhattarai ◽

Subrata Tewary

Keyword(s):

Density Functional Theory ◽

Long Range ◽

Density Functional ◽

Excitation Energies ◽

Functional Theory ◽

Orbital Energies

Charge-Transfer Excitation Energies Expressed as Orbital Energies of Kohn–Sham Density Functional Theory with Long-Range Corrected Functionals

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c05414 ◽

2020 ◽

Vol 124 (39) ◽

pp. 8079-8087 ◽

Cited By ~ 1

Author(s):

Kimihiko Hirao ◽

Bun Chan ◽

Jong-Won Song ◽

Han-Seok Bae

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Long Range ◽

Density Functional ◽

Excitation Energies ◽

Functional Theory ◽

Orbital Energies ◽

Charge Transfer Excitation

Protonation of thymine, cytosine, adenine, and guanine DNA nucleic acid bases: Theoretical investigation into the framework of density functional theory

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(19980715)19:9<989::aid-jcc1>3.0.co;2-f ◽

1998 ◽

Vol 19 (9) ◽

pp. 989-1000 ◽

Cited By ~ 76

Author(s):

Nino Russo ◽

Marirosa Toscano ◽

Andr� Grand ◽

Franck Jolibois

Keyword(s):

Density Functional Theory ◽

Nucleic Acid ◽

Theoretical Investigation ◽

Density Functional ◽

Nucleic Acid Bases ◽

Functional Theory

Nonempirically Tuned Long-Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in a Pentacene/C60 Model Complex

The Journal of Physical Chemistry Letters ◽

10.1021/jz200655f ◽

2011 ◽

Vol 2 (14) ◽

pp. 1725-1730 ◽

Cited By ~ 52

Author(s):

Takuya Minami ◽

Masayoshi Nakano ◽

Frédéric Castet

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Long Range ◽

Density Functional ◽

Density Functional Theory Study ◽

Excitation Energies ◽

Functional Theory ◽

Model Complex ◽

Charge Transfer Excitation

Density functional theory study of interaction, bonding and affinity of group IIb transition metal cations with nucleic acid bases

Chemical Physics ◽

10.1016/j.chemphys.2012.03.003 ◽

2012 ◽

Vol 400 ◽

pp. 108-117 ◽

Cited By ~ 8

Author(s):

Sabyasachi Bagchi ◽

Debasish Mandal ◽

Deepanwita Ghosh ◽

Abhijit K. Das

Keyword(s):

Density Functional Theory ◽

Nucleic Acid ◽

Transition Metal ◽

Density Functional ◽

Metal Cations ◽

Density Functional Theory Study ◽

Nucleic Acid Bases ◽

Transition Metal Cations ◽

Functional Theory

The Use of the GSAM Approach for the Structural Investigation of Low-Lying Isomers of Molecular Clusters from Density-Functional-Theory-Based Potential Energy Surfaces: The Structures of Microhydrated Nucleic Acid Bases

The Journal of Physical Chemistry A ◽

10.1021/jp401130a ◽

2013 ◽

Vol 117 (32) ◽

pp. 7236-7245 ◽

Cited By ~ 11

Author(s):

Sandrine Thicoipe ◽

Philippe Carbonniere ◽

Claude Pouchan

Keyword(s):

Density Functional Theory ◽

Nucleic Acid ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Density Functional ◽

Structural Investigation ◽

Molecular Clusters ◽

Nucleic Acid Bases ◽

Functional Theory ◽

Energy Surfaces

Molecular and electrostatic properties of the N-methylated nucleic acid bases by density functional theory

Chemical Physics ◽

10.1016/0301-0104(95)00413-0 ◽

1996 ◽

Vol 204 (2-3) ◽

pp. 301-311 ◽

Cited By ~ 29

Author(s):

Gregorz Bakalarski ◽

Pawel Grochowski ◽

Józef S. Kwiatkowski ◽

Bogdan Lesyng ◽

Jerzy Leszczyński

Keyword(s):

Density Functional Theory ◽

Nucleic Acid ◽

Density Functional ◽

Nucleic Acid Bases ◽

Functional Theory ◽

Electrostatic Properties

Evaluating the Effects of the Nonplanarity of Nucleic Acid Bases on NMR, IR, and Vibrational Circular Dichroism Spectra: A Density Functional Theory Computational Study

The Journal of Physical Chemistry A ◽

10.1021/jp102329t ◽

2010 ◽

Vol 114 (37) ◽

pp. 10202-10208 ◽

Cited By ~ 6

Author(s):

Zuzana Vokáčová ◽

Lukáš Trantírek ◽

Vladimír Sychrovský

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Nucleic Acid ◽

Density Functional ◽

Computational Study ◽

Vibrational Circular Dichroism ◽

Nucleic Acid Bases ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Circular Dichroïsm

Application of a universal solvation model to nucleic acid bases: Comparison of semiempirical molecular orbital theory, ab initio Hartree–Fock theory, and density functional theory

Biophysical Chemistry ◽

10.1016/s0301-4622(98)00228-2 ◽

1999 ◽

Vol 78 (1-2) ◽

pp. 147-155 ◽

Cited By ~ 12

Author(s):

Jiabo Li ◽

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Nucleic Acid ◽

Ab Initio ◽

Density Functional ◽

Molecular Orbital Theory ◽

Nucleic Acid Bases ◽

Orbital Theory ◽

Solvation Model ◽

Functional Theory ◽

Hartree Fock

Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp902118k ◽

2009 ◽

Vol 113 (21) ◽

pp. 6041-6043 ◽

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Author(s):

Niranjan Govind ◽

Marat Valiev ◽

Lasse Jensen ◽

Karol Kowalski

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Long Range ◽

Density Functional ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Zinc Porphyrin ◽

Dependent Density