Tautomerism and polarizability in uracil: coupled cluster and density-functional theory study

Chemical Physics ◽

10.1016/j.chemphys.2004.05.002 ◽

2004 ◽

Vol 303 (1-2) ◽

pp. 27-36 ◽

Author(s):

S Millefiori ◽

A Alparone

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupled Cluster ◽

Density Functional Theory Study ◽

Functional Theory

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Thermodynamical stability of CH3ONO and CH3ONO−: A coupled-cluster and Hartree–Fock-density-functional-theory study

The Journal of Chemical Physics ◽

10.1063/1.478072 ◽

1999 ◽

Vol 110 (1) ◽

pp. 403-411 ◽

Author(s):

Gennady L. Gutsev ◽

Puru Jena ◽

Rodney J. Bartlett

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Coupled Cluster ◽

Density Functional Theory Study ◽

Functional Theory ◽

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A comparative coupled cluster and density functional theory study of the HOCI → HCIO transition state

Molecular Physics ◽

10.1080/0026897021000026674 ◽

2002 ◽

Vol 100 (24) ◽

pp. 3785-3788 ◽

Author(s):

ABRAHAM F. JALBOUT

Keyword(s):

Density Functional Theory ◽

Transition State ◽

Density Functional ◽

Coupled Cluster ◽

Density Functional Theory Study ◽

Functional Theory

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Theoretical Investigation of the (Hyper)polarizabilities of Pyrrole Homologues C4H4XH (X = N, P, As, Sb, Bi). A Coupled-Cluster and Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp0574605 ◽

2006 ◽

Vol 110 (17) ◽

pp. 5909-5918 ◽

Author(s):

Andrea Alparone ◽

Heribert Reis ◽

Manthos G. Papadopoulos

Keyword(s):

Density Functional Theory ◽

Theoretical Investigation ◽

Density Functional ◽

Coupled Cluster ◽

Density Functional Theory Study ◽

Functional Theory

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Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c09669 ◽

2020 ◽

Author(s):

S. Ghidinelli ◽

G. Longhi ◽

S. Abbate ◽

C. Hättig ◽

S. Coriani

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Magnetic Circular Dichroism ◽

Time Dependent ◽

Coupled Cluster ◽

Density Functional Theory Study ◽

Naphthalene Derivatives ◽

Functional Theory ◽

Circular Dichroïsm ◽

Dependent Density

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Electron affinity of NH: a coupled-cluster and Hartree-Fock density-functional-theory study

Chemical Physics Letters ◽

10.1016/s0009-2614(96)01410-8 ◽

1997 ◽

Vol 265 (1-2) ◽

pp. 12-18 ◽

Author(s):

Gennady L. Gutsev ◽

Rodney J. Bartlett

Keyword(s):

Density Functional Theory ◽

Electron Affinity ◽

Density Functional ◽

Coupled Cluster ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

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Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

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Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b08672 ◽

2017 ◽

Vol 121 (49) ◽

pp. 27445-27452 ◽

Author(s):

Yusuke Nanba ◽

Takayoshi Ishimoto ◽

Michihisa Koyama

Keyword(s):

Density Functional Theory ◽

Structural Stability ◽

Density Functional ◽

Density Functional Theory Study ◽

Ruthenium Nanoparticles ◽

Functional Theory

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