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在“SpringerLink电子期刊”中，命中：11条，耗时：0.0109956 秒

在所有数据库中总计命中：95条

1. Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme

作者： Davide Presti ; Alfonso Pedone ; Ilaria Ciofini…

关键词：ESIPT fluorophores ; Molecular crystals ; TD ; DFT ; ONIOM ; Electrostatic embedding

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2016

2. Anchoring groups for dyes in p-DSSC application: insights from DFT

作者： Michael Wykes ; Fabrice Odobel ; Carlo Adamo ; Ilaria Ciofini…

关键词：p ; DSSC ; DFT ; NiO ; PBC ; Crystal

刊名：Journal of Molecular Modeling

出版年：2016

3. Non-parametrized functionals with empirical dispersion corrections: A happy match?

作者：Diane Bousquet (1)
Eric Brémond (1) (2)
Juan C. Sancho-García (3)
Ilaria Ciofini (1)
Carlo Adamo (1) (2) (4)

关键词：DFT ; Double hybrids ; Empirical dispersion corrections

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2015

4. On the starting blocks

作者：Ilaria Ciofini (1)
Carlo Adamo (1)

1. Equipe Chimie Th茅orique et Mod茅lisation ; IRCP UMR CNRS 8247 ; ENSCP-Chimie ParisTech ; 11 ; rue Pierre et Marie Curie ; 75005 ; Paris ; France

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2014

5. Ethylene dimerization catalyzed by mixed phosphine–iminophosphorane nickel(II) complexes: a DFT investigation

作者：Vincent Tognetti (1)
Antoine Buchard (2)
Audrey Auffrant (2)
Ilaria Ciofini (1)
Pascal Le Floch (2)
Carlo Adamo (1)

关键词：Theoretical chemistry ; DFT ; Homogeneous catalysis ; Reaction mechanism ; Ethylene dimerization ; (P ; N) nickel(II) catalysts

刊名：Journal of Molecular Modeling

出版年：2013

6. Probing the performances of HISS functionals for the description of excited states of molecular systems

作者：Romain Paulino Neto (1)
Denis Jacquemin (2) (3)
Carlo Adamo (1) (3)
Ilaria Ciofini (1)

关键词：DFT ; TD ; DFT ; Intermediate range ; separated hybrids ; Excited states

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2013

7.On the TD-DFT UV/vis spectra accuracy: the azoalkanes

作者：Denis Jacquemin ; Eric A. Perp¨¨te ; Ilaria Ciofini and Carlo Adamo

关键词：Azoalkane ; Azo derivatives ; TD ; DFT ; Absorption spectra ; n→ ; π ; * transitions

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2008

8. Exploring the photophysical behaviour of supramolecular systems: problems and perspectives

作者： Ilaria Ciofini

关键词：Photochemical molecular devices (PMD) ; Density functional theory ; Time ; dependent DFT

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2006

9.Exploring the photophysical behaviour of supramolecular systems: problems and perspectives

作者：Ilaria Ciofini

关键词：Photochemical molecular devices (PMD) ; Density functional theory ; Time ; dependent DFT

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2006

10.Solvent effects on molecular reactivity descriptors: some test cases

作者： Ilaria Ciofini ; Sandrine Hazebroucq ; Laurent Joubert and Carlo Adamo

关键词：Chemical reactivity indexes ; Density functional theory ; Solvent effects ; Electrochemistry

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2004

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