Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift

Yusuke Kanematsu; Masanori Tachikawa

doi:10.1063/1.4872006

Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift

The Journal of Chemical Physics ◽

10.1063/1.4872006 ◽

2014 ◽

Vol 140 (16) ◽

pp. 164111 ◽

Cited By ~ 10

Author(s):

Yusuke Kanematsu ◽

Masanori Tachikawa

Keyword(s):

Density Functional Theory ◽

Chemical Shift ◽

Continuum Model ◽

Density Functional ◽

Quantum Effect ◽

Polarizable Continuum Model ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Polarizable Continuum ◽

Hybrid Density Functional

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Henry's Law Constants for 2-Azidoethanamine Hypergols: Estimates From a Density Functional Theory/Polarizable Continuum Model

10.21236/ada500662 ◽

2009 ◽

Cited By ~ 2

Author(s):

Michael J. McQuaid

Keyword(s):

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Henry's Law ◽

Functional Theory ◽

Henry’S Law ◽

Henry’S Law Constants ◽

Henry's Law Constants ◽

Polarizable Continuum

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Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory

Journal of Computational Chemistry ◽

10.1002/jcc.21000 ◽

2008 ◽

Vol 29 (16) ◽

pp. 2667-2676 ◽

Cited By ~ 42

Author(s):

Mahito Chiba ◽

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Density Functional Theory ◽

Molecular Orbital ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Functional Theory ◽

Fragment Molecular Orbital ◽

Polarizable Continuum ◽

Dependent Density

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Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach

The Journal of Chemical Physics ◽

10.1063/1.2757168 ◽

2007 ◽

Vol 127 (7) ◽

pp. 074504 ◽

Cited By ~ 339

Author(s):

Roberto Improta ◽

Giovanni Scalmani ◽

Michael J. Frisch ◽

Vincenzo Barone

Keyword(s):

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Theory Approach ◽

Functional Theory ◽

Polarizable Continuum ◽

Dependent Density

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Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model

The Journal of Physical Chemistry A ◽

10.1021/jp2123899 ◽

2012 ◽

Vol 116 (8) ◽

pp. 1884-1890 ◽

Cited By ~ 22

Author(s):

Wenkel Liang ◽

Craig T. Chapman ◽

Feizhi Ding ◽

Xiaosong Li

Keyword(s):

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Functional Theory ◽

Electronic Dynamics ◽

Polarizable Continuum ◽

Dependent Density

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On the performance of time-dependent density functional theory and polarizable continuum model in the study of aqueous formaldehyde

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.05.006 ◽

2004 ◽

Vol 680 (1-3) ◽

pp. 117-120 ◽

Cited By ~ 6

Author(s):

Costantino Zazza ◽

Luigi Bencivenni ◽

Andrea Grandi ◽

Massimiliano Aschi

Keyword(s):

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Functional Theory ◽

Polarizable Continuum ◽

Dependent Density ◽

Aqueous Formaldehyde

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Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.2183309 ◽

2006 ◽

Vol 124 (12) ◽

pp. 124520 ◽

Cited By ~ 351

Author(s):

Marco Caricato ◽

Benedetta Mennucci ◽

Jacopo Tomasi ◽

Francesca Ingrosso ◽

Roberto Cammi ◽

...

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Functional Theory ◽

Model Based ◽

Polarizable Continuum ◽

Dependent Density

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The implementation of density functional theory within the polarizable continuum model for solvation

Chemical Physics Letters ◽

10.1016/0009-2614(94)01253-9 ◽

1994 ◽

Vol 231 (1) ◽

pp. 34-39 ◽

Cited By ~ 62

Author(s):

Alessandro Fortunelli ◽

Jacopo Tomasi

Keyword(s):

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Functional Theory ◽

Polarizable Continuum

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Experimental Solubility and Density Functional Theory Studies of Deferasirox in Binary Solvent Mixtures: Performance of Polarizable Continuum Model and Jouyban–Acree Model

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.8b01001 ◽

2019 ◽

Vol 64 (6) ◽

pp. 2273-2279 ◽

Cited By ~ 3

Author(s):

Anahita Fathi Azarbayjani ◽

Nasrin Aliasgharlou ◽

Saba Khoshbakht ◽

Peyvand Ghanbarpour ◽

Elaheh Rahimpour ◽

...

Keyword(s):

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Binary Solvent ◽

Solvent Mixtures ◽

Functional Theory ◽

Binary Solvent Mixtures ◽

Experimental Solubility ◽

Polarizable Continuum

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A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution

The Journal of Chemical Physics ◽

10.1063/1.2222364 ◽

2006 ◽

Vol 125 (5) ◽

pp. 054103 ◽

Cited By ~ 501

Author(s):

Roberto Improta ◽

Vincenzo Barone ◽

Giovanni Scalmani ◽

Michael J. Frisch

Keyword(s):

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Density Functional Theory Method ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Theory Method ◽

Functional Theory ◽

Polarizable Continuum ◽

Dependent Density

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STRUCTURAL AND MAGNETIC PROPERTIES OF MODEL SPIN PROBES IN AQUEOUS SOLUTION: AN APPLICATION OF RECENT DEVELOPMENTS IN DENSITY FUNCTIONAL THEORY AND IN THE POLARIZABLE CONTINUUM MODEL

Recent Advances in Density Functional Methods - Recent Advances in Computational Chemistry ◽

10.1142/9789812778161_0012 ◽

2002 ◽

pp. 189-204

Author(s):

ROBERTO IMPROTA ◽

VINCENZO BARONE

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Spin Probes ◽

Functional Theory ◽

Recent Developments ◽

Structural And Magnetic Properties ◽

Polarizable Continuum

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