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在“SpringerLink电子期刊”中，命中：92条，耗时：0.0299862 秒

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1. DFT and TDDFT investigation of the Schiff base formed by tacrine and saccharin

作者： Nursel Acar ; Cenk Selçuki ; Emine Coşkun

关键词：Tacrine ; Saccharin ; Schiff base ; Intramolecular charge transfer ; UV ; vis absorption spectra ; Density functional theory

刊名：Journal of Molecular Modeling

出版年：2017

2. Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine molecule

作者： Tamires Lima Pereira ; Luciano Almeida Leal…

关键词：DFT ; UV ; Vis ; Phthalocyanine molecule ; Optical gap ; Excited states ; Oscillator strength

刊名：Journal of Molecular Modeling

出版年：2017

3. Implementation Strategies for Orbital-dependent Density Functionals

作者： Marsal E. Bento ; Daniel Vieira

关键词：Density functional theory ; Orbital ; dependent density functionals ; Self ; interaction correction ; Hubbard model

刊名：Brazilian Journal of Physics

出版年：2016

4. Reduced Density Matrix Functional Theory (RDMFT) and Linear Response Time-Dependent RDMFT (TD-RDMFT)

关键词：Density matrix functional ; Reduced density matrix ; Density matrix functional theory ; Time ; dependent density matrix functional ; Electron correlation

刊名：Topics in Current Chemistry

出版年：2016

5. Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation

关键词：Electronic excited states ; Many ; body perturbation theory ; Photochemistry ; Time ; dependent density ; functional theory

刊名：Topics in Current Chemistry

出版年：2016

6. On the performance of time-dependent double-hybrid density functionals for description of absorption and emission spectra of heteroaromatic compounds

作者： Mojtaba Alipour

关键词：Excited state ; TD ; DHDFT ; SAC ; CI ; WFT

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

出版年：2016

7. Describing excited states of [n]cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting molecules

作者： J. C. Sancho-García ; C. Adamo ; A. J. Pérez-Jiménez

关键词：[n]Cycloparaphenylenes ; (Time ; Dependent) Density Functional Theory ; Excited states ; Self ; aggregated molecules

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

出版年：2016

8. Effect of conformation on UV-Vis absorption spectra of disazo reactive red dyes

作者： Xiaomei Xie ; Xiaolei Li ; Hanhan Luo…

关键词：Key wordsdye ; UV ; Vis absorption spectrum ; time ; dependent density functional theory (TDDFT)

刊名：Wuhan University Journal of Natural Sciences

出版年：2016

9. Global hybrid exchange energy functional with correct asymptotic behavior of the corresponding potential

作者： Javier Carmona-Espíndola ; José L. Gázquez ; Alberto Vela…

关键词：Density functional theory ; Kohn–Sham method ; Hybrid exchange–correlation energy functional ; Exchange potential asymptotic behavior ; Excited states ; Time ; dependent density functional theory

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

出版年：2016

10. Low-lying electronic excitations of a water-soluble BODIPY: from the gas phase to the solvated molecule

作者： Franco Egidi ; Fabio Trani ; Pietro A. Ballone…

关键词：BODIPY ; Molecular excited states ; Time ; dependent DFT

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

出版年：2016

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