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There are 8447 results for: content related to: Ab initio simulations of two-dimensional electronic spectra: The SOS//QM/MM approach

  1. Synthesis and Photophysical Properties of Multichromophoric Carbonyl-Bridged Triarylamines

    Chemistry - A European Journal

    Volume 20, Issue 37, September 8, 2014, Pages: 11708–11718, Andreas T. Haedler, Sebastian R. Beyer, Natalie Hammer, Dr. Richard Hildner, Dr. Milan Kivala, Prof. Dr. Jürgen Köhler and Prof. Hans-Werner Schmidt

    Version of Record online : 21 AUG 2014, DOI: 10.1002/chem.201403667

  2. Evaluation of optical activities by modern semi-empirical methods

    International Journal of Quantum Chemistry

    Volume 113, Issue 22, 15 November 2013, Pages: 2447–2456, Masashi Hatanaka

    Version of Record online : 11 JUN 2013, DOI: 10.1002/qua.24478

  3. Corrole–Porphyrin Conjugates with Interchangeable Metal Centers

    European Journal of Organic Chemistry

    Volume 2012, Issue 28, October 2012, Pages: 5605–5617, Thien H. Ngo, Francesco Nastasi, Fausto Puntoriero, Sebastiano Campagna, Wim Dehaen and Wouter Maes

    Version of Record online : 13 AUG 2012, DOI: 10.1002/ejoc.201200836

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    Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 283–299, Takeshi Yanai, Yuki Kurashige, Wataru Mizukami, Jakub Chalupský, Tran Nguyen Lan and Masaaki Saitow

    Version of Record online : 22 OCT 2014, DOI: 10.1002/qua.24808

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    Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 14–49, Burak Himmetoglu, Andrea Floris, Stefano de Gironcoli and Matteo Cococcioni

    Version of Record online : 26 JUL 2013, DOI: 10.1002/qua.24521

  6. Ultrafast Energy Transfer in Triptycene-Grafted Bodipy Scaffoldings

    Chemistry - A European Journal

    Volume 19, Issue 27, July 1, 2013, Pages: 8900–8912, Thomas Bura, Dr. Francesco Nastasi, Dr. Fausto Puntoriero, Dr. Sebastiano Campagna and Dr. Raymond Ziessel

    Version of Record online : 21 MAY 2013, DOI: 10.1002/chem.201300413

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    Global optimization of clusters using electronic structure methods

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2091–2109, Sven Heiles and Roy L. Johnston

    Version of Record online : 18 MAY 2013, DOI: 10.1002/qua.24462

  8. Multichromophoric Calix[4]arenes: Effect of Interchromophore Distances on Linear and Nonlinear Optical Properties

    ChemPhysChem

    Volume 13, Issue 13, September 17, 2012, Pages: 3204–3209, Dr. Raquel Andreu, Dr. Santiago Franco, Prof. Javier Garín, Judith Romero, Dr. Belén Villacampa, Dr. María Jesús Blesa and Dr. Jesús Orduna

    Version of Record online : 15 JUN 2012, DOI: 10.1002/cphc.201200203

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    The validities of centrifugal sudden approximations in chemical reaction dynamics

    International Journal of Quantum Chemistry

    Volume 115, Issue 13, July 5, 2015, Pages: 803–816, Tianshu Chu, Dongyue Liang, Jinmei Xu and Shunle Dong

    Version of Record online : 6 APR 2015, DOI: 10.1002/qua.24913

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    Tensor product methods and entanglement optimization for ab initio quantum chemistry

    International Journal of Quantum Chemistry

    Volume 115, Issue 19, October 5, 2015, Pages: 1342–1391, Szilárd Szalay, Max Pfeffer, Valentin Murg, Gergely Barcza, Frank Verstraete, Reinhold Schneider and Örs Legeza

    Version of Record online : 25 MAY 2015, DOI: 10.1002/qua.24898

  11. Higher-Excited-State Photophysical Pathways in Multichromophoric Systems Revealed by Single-Molecule Fluorescence Spectroscopy

    ChemPhysChem

    Volume 5, Issue 11, November 19, 2004, Pages: 1786–1790, Philip Tinnefeld, Johan Hofkens, Dirk-Peter Herten, Sadahiro Masuo, Tom Vosch, Mircea Cotlet, Satoshi Habuchi, Klaus Müllen, Frans C. De Schryver and Markus Sauer

    Version of Record online : 5 NOV 2004, DOI: 10.1002/cphc.200400325

  12. A Hyperpolar, Multichromophoric Cyclodextrin Derivative: Synthesis, and Linear and Nonlinear Optical Properties

    Chemistry - A European Journal

    Volume 7, Issue 20, October 15, 2001, Pages: 4395–4402, El Djouhar Rekaï, Jean-Bernard Baudin, Ludovic Jullien, Isabelle Ledoux, Joseph Zyss and Mireille Blanchard-Desce

    Version of Record online : 5 OCT 2001, DOI: 10.1002/1521-3765(20011015)7:20<4395::AID-CHEM4395>3.0.CO;2-W

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    Quantum chemical studies of asymmetric reactions: Historical aspects and recent examples

    International Journal of Quantum Chemistry

    Volume 115, Issue 18, September 15, 2015, Pages: 1232–1249, Kathrin H. Hopmann

    Version of Record online : 18 FEB 2015, DOI: 10.1002/qua.24882

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    Dioxygen spectra and bioactivation

    International Journal of Quantum Chemistry

    Volume 113, Issue 14, 15 July 2013, Pages: 1847–1867, Boris F. Minaev, N. Arul Murugan and Hans Ågren

    Version of Record online : 25 JAN 2013, DOI: 10.1002/qua.24390

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    Milestones in graphical bioinformatics

    International Journal of Quantum Chemistry

    Volume 113, Issue 22, 15 November 2013, Pages: 2413–2446, Milan Randić, Marjana Novič and Dejan Plavšić

    Version of Record online : 7 JUN 2013, DOI: 10.1002/qua.24479

  16. Polarisation Sensitive Single Molecule Fluorescence Detection with Linear Polarised Excitation Light and Modulated Polarisation Direction Applied to Multichromophoric Entities

    Single Molecules

    Volume 2, Issue 1, March 2001, Pages: 35–44, T. Gensch, J. Hofkens, F. Köhn, T. Vosch, A. Herrmann, K. Müllen and F.C. De Schryver

    Version of Record online : 10 APR 2001, DOI: 10.1002/1438-5171(200103)2:1<35::AID-SIMO35>3.0.CO;2-L

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    Odd-hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond?

    International Journal of Quantum Chemistry

    Volume 114, Issue 20, October 15, 2014, Pages: 1327–1349, António J. C. Varandas

    Version of Record online : 21 NOV 2013, DOI: 10.1002/qua.24580

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    CRYSTAL14: A program for the ab initio investigation of crystalline solids

    International Journal of Quantum Chemistry

    Volume 114, Issue 19, October 5, 2014, Pages: 1287–1317, Roberto Dovesi, Roberto Orlando, Alessandro Erba, Claudio M. Zicovich-Wilson, Bartolomeo Civalleri, Silvia Casassa, Lorenzo Maschio, Matteo Ferrabone, Marco De La Pierre, Philippe D'Arco, Yves Noël, Mauro Causà, Michel Rérat and Bernard Kirtman

    Version of Record online : 11 MAR 2014, DOI: 10.1002/qua.24658

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    Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2110–2142, Art D. Bochevarov, Edward Harder, Thomas F. Hughes, Jeremy R. Greenwood, Dale A. Braden, Dean M. Philipp, David Rinaldo, Mathew D. Halls, Jing Zhang and Richard A. Friesner

    Version of Record online : 4 JUL 2013, DOI: 10.1002/qua.24481

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    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