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

Continuum Model ◽

Density Functional ◽

Henry's Law ◽

Functional Theory ◽

Henry’S Law ◽

Henry’S Law Constants ◽

Henry's Law Constants ◽

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):

Molecular Orbital ◽

Continuum Model ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Fragment Molecular Orbital ◽

Polarizable Continuum ◽

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

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):

Continuum Model ◽

Density Functional ◽

Time Dependent ◽

Theory Approach ◽

Functional Theory ◽

Polarizable Continuum ◽

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):

Continuum Model ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Dynamics ◽

Polarizable Continuum ◽

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):

Continuum Model ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Polarizable Continuum ◽

Dependent Density ◽

Aqueous Formaldehyde

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

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):

Excited States ◽

Continuum Model ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Model Based ◽

Polarizable Continuum ◽

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

10.1063/1.4872006 ◽

2014 ◽

Vol 140 (16) ◽

pp. 164111 ◽

Cited By ~ 10

Author(s):

Yusuke Kanematsu ◽

Masanori Tachikawa

Keyword(s):

Chemical Shift ◽

Continuum Model ◽

Density Functional ◽

Quantum Effect ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Polarizable Continuum ◽

Hybrid Density Functional

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):

Continuum Model ◽

Density Functional ◽

Functional Theory ◽

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):

Continuum Model ◽

Density Functional ◽

Binary Solvent ◽

Solvent Mixtures ◽

Functional Theory ◽

Binary Solvent Mixtures ◽

Experimental Solubility ◽

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

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):

Continuum Model ◽

Density Functional ◽

Density Functional Theory Method ◽

Time Dependent ◽

Theory Method ◽

Functional Theory ◽

Polarizable Continuum ◽

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

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

10.1142/9789812778161_0012 ◽

2002 ◽

pp. 189-204

Author(s):

ROBERTO IMPROTA ◽

VINCENZO BARONE

Keyword(s):

Aqueous Solution ◽

Continuum Model ◽

Density Functional ◽

Spin Probes ◽

Functional Theory ◽

Recent Developments ◽

Structural And Magnetic Properties ◽