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There are 15853 results for: content related to: Base pairing patterns of DNA base lesion spiroiminodihydantoin: A DFT study

  1. Gas storage of simple molecules in boron oxide nanocapsules

    International Journal of Quantum Chemistry

    Volume 113, Issue 20, 15 October 13, Pages: 2319–2332, Mehdi Zamani, Hossein A. Dabbagh and Hossein Farrokhpour

    Version of Record online : 21 MAY 2013, DOI: 10.1002/qua.24456

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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

  3. Theoretical investigations of the perylene electronic structure: Monomer, dimers, and excimers

    International Journal of Quantum Chemistry

    Volume 115, Issue 7, April 5, 2015, Pages: 442–452, David Casanova

    Version of Record online : 28 JAN 2015, DOI: 10.1002/qua.24869

  4. The choice of appropriate density functional for the calculation of static first hyperpolarizability of azochromophores and stacking dimers

    International Journal of Quantum Chemistry

    Volume 116, Issue 2, January 15, 2016, Pages: 103–112, Olga D. Fominykh, Anastasiya V. Sharipova and Marina Yu. Balakina

    Version of Record online : 13 OCT 2015, DOI: 10.1002/qua.25029

  5. Theoretical investigation of the interactions between the π-systems of molecular organic semiconductors and an analysis of the contributions of repulsion and electrostatics

    International Journal of Quantum Chemistry

    Volume 116, Issue 15, August 5, 2016, Pages: 1138–1152, Charlotte Brückner, Christof Walter and Bernd Engels

    Version of Record online : 9 APR 2016, DOI: 10.1002/qua.25147

  6. The effects of resonance delocalization and the extent of π system on ionization energies of model fluorescent proteins chromophores

    International Journal of Quantum Chemistry

    Volume 115, Issue 18, September 15, 2015, Pages: 1258–1264, Julia Lazzari-Dean, Anna I. Krylov and Ksenia B. Bravaya

    Version of Record online : 2 DEC 2014, DOI: 10.1002/qua.24825

  7. Intramolecular CH/π interactions in alkylaromatics: Monomer conformations for poly(3-alkylthiophene) atomistic models

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2154–2162, Alberto Baggioli, Stefano V. Meille, Guido Raos, Riccardo Po, Martin Brinkmann and Antonino Famulari

    Version of Record online : 21 MAY 2013, DOI: 10.1002/qua.24472

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    Benchmarking density functionals in conjunction with Grimme's dispersion correction for noble gas dimers (Ne2, Ar2, Kr2, Xe2, Rn2)

    International Journal of Quantum Chemistry

    Volume 117, Issue 9, May 5, 2017, Attila Kovács, Jan Cz. Dobrowolski, Sławomir Ostrowski and Joanna E. Rode

    Version of Record online : 9 FEB 2017, DOI: 10.1002/qua.25358

  9. Structure and NMR spectra of cyclophanes with unsaturated bridges (cyclophenes)

    Magnetic Resonance in Chemistry

    Volume 50, Issue 6, June 2012, Pages: 449–457, Helena Dodziuk, Taye Beyene Demissie, Kenneth Ruud, Sławomir Szymański, Jarosław Jaźwiński and Henning Hopf

    Version of Record online : 26 APR 2012, DOI: 10.1002/mrc.3821

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    Local response dispersion method: A density-dependent dispersion correction for density functional theory

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 309–324, Yasuhiro Ikabata and Hiromi Nakai

    Version of Record online : 12 SEP 2014, DOI: 10.1002/qua.24786

  11. Fluorines in tetrafluoromethane as halogen bond donors: Revisiting address the nature of the fluorine's σhole

    International Journal of Quantum Chemistry

    Volume 115, Issue 7, April 5, 2015, Pages: 453–470, Arpita Varadwaj, Pradeep R. Varadwaj and Bih-Yaw Jin

    Version of Record online : 5 FEB 2015, DOI: 10.1002/qua.24877

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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

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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

  15. Benchmark calculations of the adsorption of aromatic molecules on graphene

    Journal of Computational Chemistry

    Volume 36, Issue 23, September 5, 2015, Pages: 1763–1771, Weizhou Wang, Tao Sun, Yu Zhang and Yi-Bo Wang

    Version of Record online : 2 JUL 2015, DOI: 10.1002/jcc.23994

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    Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 948–982, Matteo Piccardo, Julien Bloino and Vincenzo Barone

    Version of Record online : 10 JUN 2015, DOI: 10.1002/qua.24931

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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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    Recent advances in the linearized semiclassical initial value representation/classical Wigner model for the thermal correlation function

    International Journal of Quantum Chemistry

    Volume 115, Issue 11, June 5, 2015, Pages: 657–670, Jian Liu

    Version of Record online : 11 FEB 2015, DOI: 10.1002/qua.24872

  19. Assessment of dispersion-improved exchange-correlation functionals for the simulation of CO2 binding by alcoholamines

    International Journal of Quantum Chemistry

    Volume 114, Issue 12, 15 June 2014, Pages: 805–812, Hsueh-Chien Li, Jeng-Da Chai and Ming-Kang Tsai

    Version of Record online : 19 MAR 2014, DOI: 10.1002/qua.24670

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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