Application of numerical basis sets to hydrogen bonded systems: A density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.1876152 ◽

2005 ◽

Vol 122 (14) ◽

pp. 144102 ◽

Author(s):

N. A. Benedek ◽

I. K. Snook ◽

K. Latham ◽

I. Yarovsky

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydrogen Bonded Systems ◽

Hydrogen Bonded

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Time-Dependent Density Functional Theory Study on the Electronic Excited State of Hydrogen-Bonded Clusters Formed by 2-Hydroxybenzonitrile (o-Cyanophenol) and Carbon Monoxide

Journal of Cluster Science ◽

10.1007/s10876-011-0406-2 ◽

2011 ◽

Vol 22 (3) ◽

pp. 501-511 ◽

Author(s):

Jiazuo Zhang ◽

Guangyan Zhao ◽

Ruizhou Li ◽

Dongyu Hou

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Excited State ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited State ◽

Dependent Density ◽

Hydrogen Bonded

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Time-dependent density functional theory study on electronic excited states of the hydrogen-bonded solute–solvent phenol–(H2O)n (n=3–5) clusters

Journal of Luminescence ◽

10.1016/j.jlumin.2011.06.006 ◽

2011 ◽

Vol 131 (11) ◽

pp. 2279-2285 ◽

Author(s):

Se Wang ◽

Ce Hao ◽

Zhanxian Gao ◽

Jingwen Chen ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density ◽

Hydrogen Bonded

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Dependence upon Basis Sets of trans Hydrogen-Bond13C−15N 3-Bond and Other Scalar J-Couplings in Amide Dimers Used as Peptide Models. A Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp0480955 ◽

2004 ◽

Vol 108 (39) ◽

pp. 15370-15375 ◽

Author(s):

Pedro Salvador ◽

J. J. Dannenberg

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory

The Journal of Chemical Physics ◽

10.1063/1.2150820 ◽

2006 ◽

Vol 124 (2) ◽

pp. 024104 ◽

Author(s):

R. Kevorkyants ◽

M. Dulak ◽

T. A. Wesolowski

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Interaction Energies ◽

Functional Theory ◽

Testing Ground ◽

Hydrogen Bonded Systems ◽

Hydrogen Bonded

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Hydrogen-bonded dimers in self-association of 5-substituted uracil derivatives and hetero-association with l-cysteine. A density functional theory study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.12.007 ◽

2010 ◽

Vol 944 (1-3) ◽

pp. 1-11 ◽

Author(s):

Fernando Peral ◽

Dolores Troitiño

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Uracil Derivatives ◽

Self Association ◽

Hydrogen Bonded

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Formation of hydrogen-bonded dimers of uracil and amino acids: Cysteine, lysine and phenylalanine. A density functional theory study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2006.05.034 ◽

2006 ◽

Vol 767 (1-3) ◽

pp. 131-138 ◽

Author(s):

Dolores Troitiño ◽

Lorna Bailey ◽

Fernando Peral

Keyword(s):

Amino Acids ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydrogen Bonded

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A Density Functional Theory Study for the Hydrogen-Bonded Nucleic Acid Base Pair: Cytosine Dimer

The Journal of Physical Chemistry A ◽

10.1021/jp0459965 ◽

2005 ◽

Vol 109 (12) ◽

pp. 2887-2893 ◽

Author(s):

Prabhat K. Sahu ◽

Rama K. Mishra ◽

Shyi-Long Lee

Keyword(s):

Density Functional Theory ◽

Nucleic Acid ◽

Base Pair ◽

Density Functional ◽

Density Functional Theory Study ◽

Acid Base ◽

Functional Theory ◽

Nucleic Acid Base ◽

Hydrogen Bonded

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Time-dependent density functional theory study on hydrogen-bonded intramolecular charge-transfer excited state of 4-dimethylamino-benzonitrile in methanol

Journal of Computational Chemistry ◽

10.1002/jcc.20957 ◽

2008 ◽

Vol 29 (12) ◽

pp. 2010-2017 ◽

Author(s):

Guang-Jiu Zhao ◽

Ke-Li Han

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Charge Transfer ◽

Density Functional ◽

Intramolecular Charge Transfer ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density ◽

Hydrogen Bonded

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Nuclear Quantum Effect on Molecular Magnetic Properties for Low Barrier Hydrogen-bonded Systems Based on Multicomponent Density Functional Theory

Chemistry Letters ◽

10.1246/cl.2009.1156 ◽

2009 ◽

Vol 38 (12) ◽

pp. 1156-1157 ◽

Author(s):

Yukiumi Kita ◽

Taro Udagawa ◽

Masanori Tachikawa

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Quantum Effect ◽

Functional Theory ◽

Hydrogen Bonded Systems ◽

Hydrogen Bonded

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Time-dependent Density Functional Theory Study on the Hydrogen-bonded Dimers Formed by Gauche-1PA and Trans-1PA

Journal of the Chinese Chemical Society ◽

10.1002/jccs.201100205 ◽

2012 ◽

Vol 59 (4) ◽

pp. 494-499 ◽

Author(s):

Peng Song ◽

Yong-Hua Zhu ◽

Yong-Qing Li ◽

Yong Ding ◽

Feng-Cai Ma

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density ◽

Hydrogen Bonded

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