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There are 18688 results for: content related to: Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates

  1. Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials

    Journal of Computational Chemistry

    Volume 37, Issue 17, June 30, 2016, Pages: 1601–1610, Daniel Bellinger, Volker Settels, Wenlan Liu, Reinhold F. Fink and Bernd Engels

    Version of Record online : 30 MAR 2016, DOI: 10.1002/jcc.24376

  2. You have free access to this content
    TD-DFT benchmarks: A review

    International Journal of Quantum Chemistry

    Volume 113, Issue 17, September 5, 2013, Pages: 2019–2039, Adèle D. Laurent and Denis Jacquemin

    Version of Record online : 9 APR 2013, DOI: 10.1002/qua.24438

  3. Quantum chemical comparison of vertical, adiabatic, and 0-0 excitation energies: The PYP and GFP chromophores

    Journal of Computational Chemistry

    Volume 33, Issue 23, 5 September 2012, Pages: 1892–1901, Malin Uppsten and Bo Durbeej

    Version of Record online : 28 MAY 2012, DOI: 10.1002/jcc.23027

  4. Excited states of the green fluorescent protein chromophore: Performance of ab initio and semi-empirical methods

    physica status solidi (b)

    Volume 249, Issue 2, February 2012, Pages: 392–400, Marius Wanko, Pablo García-Risueño and Angel Rubio

    Version of Record online : 20 DEC 2011, DOI: 10.1002/pssb.201100536

  5. The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study

    Journal of Computational Chemistry

    Volume 32, Issue 7, May 2011, Pages: 1217–1227, Adélia J. A. Aquino, Dana Nachtigallova, Pavel Hobza, Donald G. Truhlar, Christof Hättig and Hans Lischka

    Version of Record online : 29 NOV 2010, DOI: 10.1002/jcc.21702

  6. Performance of popular XC-functionals for the description of excitation energies in GFP-like chromophore models

    International Journal of Quantum Chemistry

    Volume 112, Issue 3, 5 February 2012, Pages: 789–800, Nanna Holmgaard List, Jógvan Magnus Olsen, Tomás Rocha-Rinza, Ove Christiansen and Jacob Kongsted

    Version of Record online : 11 APR 2011, DOI: 10.1002/qua.23059

  7. Ab initio description of photoabsorption and electron transfer in a doubly-linked porphyrin-fullerene dyad

    Journal of Computational Chemistry

    Volume 30, Issue 8, June 2009, Pages: 1194–1201, Oana Cramariuc, Terttu I. Hukka, Tapio T. Rantala and Helge Lemmetyinen

    Version of Record online : 5 NOV 2008, DOI: 10.1002/jcc.21143

  8. Computational Reference Data for the Photochemistry of Cyclobutane Pyrimidine Dimers

    ChemPhysChem

    Volume 15, Issue 15, October 20, 2014, Pages: 3342–3354, Dr. Mario Barbatti

    Version of Record online : 17 JUL 2014, DOI: 10.1002/cphc.201402302

  9. Circularly Polarized Luminescence from Axially Chiral BODIPY DYEmers: An Experimental and Computational Study

    Chemistry - A European Journal

    Volume 22, Issue 45, November 2, 2016, Pages: 16089–16098, Francesco Zinna, Dr. Torsten Bruhn, Dr. Ciro A. Guido, Dr. Johannes Ahrens, Prof. Martin Bröring, Prof. Lorenzo Di Bari and Prof. Gennaro Pescitelli

    Version of Record online : 23 SEP 2016, DOI: 10.1002/chem.201602684

  10. Theoretical investigation of anthracene-9,10-endoperoxide vertical singlet and triplet excitation spectra

    Journal of Computational Chemistry

    Volume 29, Issue 12, September 2008, Pages: 1982–1991, Inés Corral and Leticia González

    Version of Record online : 25 MAR 2008, DOI: 10.1002/jcc.20949

  11. Going beyond the vertical approximation with time-dependent density functional theory

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 6, Issue 5, September/October 2016, Pages: 460–486, Fabrizio Santoro and Denis Jacquemin

    Version of Record online : 22 APR 2016, DOI: 10.1002/wcms.1260

  12. Progress and Challenges in the Calculation of Electronic Excited States

    ChemPhysChem

    Volume 13, Issue 1, January 16, 2012, Pages: 28–51, Prof. Dr. Leticia González, Daniel Escudero and Prof. Dr. Luis Serrano-Andrés

    Version of Record online : 16 SEP 2011, DOI: 10.1002/cphc.201100200

  13. Exploring the Solvatochromism of Betaine 30 with Ab Initio Tools: From Accurate Gas-Phase Calculations to Implicit and Explicit Solvation Models

    Chemistry - A European Journal

    Dr. Šimon Budzák, Titouan Jaunet-Lahary, Dr. Adèle D. Laurent, Prof. Christian Laurence, Dr. Miroslav Medved' and Prof. Denis Jacquemin

    Version of Record online : 15 FEB 2017, DOI: 10.1002/chem.201604619

  14. Electronic spectra of nitroethylene

    International Journal of Quantum Chemistry

    Volume 112, Issue 4, 5 February 2012, Pages: 1225–1232, Itamar Borges Jr., Mario Barbatti, Adélia J.A. Aquino and Hans Lischka

    Version of Record online : 25 APR 2011, DOI: 10.1002/qua.23080

  15. Photophysics of Schiff Bases: Theoretical Study of Salicylidene Methylamine

    ChemPhysChem

    Volume 13, Issue 18, December 21, 2012, Pages: 4287–4294, Joanna Jankowska, Dr. Michał F. Rode, Prof. Joanna Sadlej and Prof. Andrzej L. Sobolewski

    Version of Record online : 13 NOV 2012, DOI: 10.1002/cphc.201200560

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    Computing chiroptical properties with first-principles theoretical methods: Background and illustrative examples

    Chirality

    Volume 21, Issue 1E, 2009, Pages: E116–E152, Jochen Autschbach

    Version of Record online : 15 DEC 2009, DOI: 10.1002/chir.20789

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    An intramolecular interaction between the FHA domain and a coiled coil negatively regulates the kinesin motor KIF1A

    The EMBO Journal

    Volume 23, Issue 7, April 7, 2004, Pages: 1506–1515, Jae-Ran Lee, Hyewon Shin, Jeonghoon Choi, Jaewon Ko, Seho Kim, Hyun Woo Lee, Karam Kim, Seong-Hwan Rho, Jun Hyuck Lee, Hye-Eun Song, Soo Hyun Eom and Eunjoon Kim

    Version of Record online : 11 MAR 2004, DOI: 10.1038/sj.emboj.7600164

  18. Spin-component-scaled electron correlation methods

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 6, November/December 2012, Pages: 886–906, Stefan Grimme, Lars Goerigk and Reinhold F. Fink

    Version of Record online : 22 JUN 2012, DOI: 10.1002/wcms.1110

  19. Large-Scale Quantum Many-Body Perturbation on Spin and Charge Separation in the Excited States of the Synthesized Donor–Acceptor Hybrid PBI–Macrocycle Complex

    ChemPhysChem

    Vafa Ziaei and Prof. Dr. Thomas Bredow

    Version of Record online : 23 JAN 2017, DOI: 10.1002/cphc.201601244

  20. Exploring concerted effects of base pairing and stacking on the excited-state nature of DNA oligonucleotides by DFT and TD-DFT studies

    International Journal of Quantum Chemistry

    Volume 111, Issue 10, 15 August 2011, Pages: 2366–2377, Yue-Jie Ai, Gang-Long Cui, Qiu Fang, Wei-Hai Fang and Yi Luo

    Version of Record online : 2 MAR 2010, DOI: 10.1002/qua.22524