Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties
- Author
- JACOB, Christoph R1 ; NEUGEBAUER, Johannes1 ; JENSEN, Lasse2 ; VISSCHER, Lucas1
[1] Vrije Universiteit Amsterdam, Department of Theoretical Chemistry, Faculty of Sciences, De Boelelaan 1083, 1081 HV Amsterdam, Netherlands
[2] Northwestern University, Department of Chemistry, 2145 Sheridan Road, Evanston, IL 60208-3113, United States - Source
PCCP. Physical chemistry chemical physics (Print). 2006, Vol 8, Num 20, pp 2349-2359, 11 p ; ref : 76 ref
- Publisher
- Royal Society of Chemistry, Cambridge
- Publication country
- United Kingdom
- Document type
- Article
- Language
- English
- Keyword (fr)
- Calcul Densité Eau Energie transition Etat fondamental Etat électronique excité Etude comparative Etude théorique Force Fréquence Inclusion Modèle Moment dipolaire Moment quadripolaire Mécanique quantique Méthode fonctionnelle densité Orbitale moléculaire Phase liquide Polarisabilité Polarisation Soluté 3115E
- Keyword (en)
- Calculation Density Water Transition energy Ground state Electronically excited state Comparative study Theoretical study Force Frequency Inclusion Models Dipole moment Quadrupole moment Quantum mechanics Density functional method Molecular orbital Liquid phase Polarizability Polarization Solutes
- Keyword (es)
- Cálculo Densidad Agua Energía transición Estado fundamental Estado electrónico excitado Estudio comparativo Estudio teórico Fuerza Frecuencia Inclusión Modelo Momento dipolar Momento cuadripolar Mecánica cuántica Orbital molecular Fase líquida Polarizabilidad Polarización Soluto
- Classification
- Discipline
- General chemistry and physical chemistry
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 19040937
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1039/b601997h 
https://dx.doi.org/10.1039/b601997h
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