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There are 45907 results for: content related to: Corrigendum: Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi-component molecular orbital study for vibrational excited states

  1. Theoretical investigation of the alloxan–dialuric acid redox cycle

    International Journal of Quantum Chemistry

    Volume 113, Issue 17, September 5, 2013, Pages: 2060–2069, Rita Kakkar and Mamta Bhandari

    Article first published online : 23 MAR 2013, DOI: 10.1002/qua.24441

  2. A first principle study of adsorption of two proximate nitrogen atoms on graphene

    International Journal of Quantum Chemistry

    Volume 114, Issue 23, December 5, 2014, Pages: 1619–1629, Babita Rani and Keya Dharamvir

    Article first published online : 25 JUL 2014, DOI: 10.1002/qua.24741

  3. Design of high-performance chlorine type dyes for dye-sensitized solar cells

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 222–232, Yuan-chao Li, Ya-qing Feng, Ya-ting Wang, Chen-cheng Fan, Xiu-jun Liu, Xiang-gao Li and Bao Zhang

    Article first published online : 19 SEP 2013, DOI: 10.1002/qua.24547

  4. Intermediate carbene formation in the reaction of thioamides with phosphorus (III) derivatives: Quantum chemical investigation

    International Journal of Quantum Chemistry

    Volume 114, Issue 4, 15 February 2014, Pages: 241–248, Alexander B. Rozhenko, Sergiy S. Mykhaylychenko, Nadiya V. Pikun, Yuriy G. Shermolovich and Jerzy Leszczynski

    Article first published online : 8 OCT 2013, DOI: 10.1002/qua.24546

  5. Theoretical investigation of a positron binding to an aspartame molecule using the ab initio multicomponent molecular orbital approach

    International Journal of Quantum Chemistry

    Volume 114, Issue 17, September 5, 2014, Pages: 1146–1149, Yuki Oba and Masanori Tachikawa

    Article first published online : 21 FEB 2014, DOI: 10.1002/qua.24641

  6. Theoretical investigation of geometry and stability of small lithium-iodide LinI (n = 2–6) clusters

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 192–208, Milan Z. Milovanović and Stanka V. Jerosimić

    Article first published online : 16 SEP 2013, DOI: 10.1002/qua.24542

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    Basics of the spin Hamiltonian formalism

    International Journal of Quantum Chemistry

    Volume 114, Issue 22, November 15, 2014, Pages: 1495–1512, Mohammad Mostafanejad

    Article first published online : 18 JUN 2014, DOI: 10.1002/qua.24721

  8. MODYLAS: A highly parallelized general-purpose molecular dynamics simulation program

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 342–348, Noriyuki Yoshii, Yoshimichi Andoh, Kazushi Fujimoto, Hidekazu Kojima, Atsushi Yamada and Susumu Okazaki

    Article first published online : 2 DEC 2014, DOI: 10.1002/qua.24841

  9. Theoretical study on the electronic structures and optical properties of blue-green and blue phosphorescent iridium(III) complexes with tetraphenylimidodiphosphinate ligand

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 183–191, Xiao-Hong Shang, Yu-Qi Liu, Juan-Juan Su, Godefroid Gahungu, Xiao-Chun Qu and Zhi-Jian Wu

    Article first published online : 6 SEP 2013, DOI: 10.1002/qua.24540

  10. Unpaired electrons, spin polarization, and bond orders in radicals from the 2-RDM in orbital spaces: Basic notions and testing calculations

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 696–707, Padeleimon Karafiloglou and Katerina Kyriakidou

    Article first published online : 10 FEB 2014, DOI: 10.1002/qua.24620

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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

    Article first published online : 26 JUL 2013, DOI: 10.1002/qua.24521

  12. Reaction cycles and poisoning in catalysis by gold clusters: A thermodynamics approach

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 57–65, Elizabeth C. Beret, Merel M. van Wijk and Luca M. Ghiringhelli

    Article first published online : 2 JUL 2013, DOI: 10.1002/qua.24503

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    Potential energy surface and bound states of the (X4Σ)KRb-K complex

    International Journal of Quantum Chemistry

    Volume 115, Issue 1, January 5, 2015, Pages: 19–27, David López-Durán, Néstor Aguirre, Gerardo Delgado-Barrio, Pablo Villarreal, Franco Gianturco and María de Lara-Castells

    Article first published online : 10 SEP 2014, DOI: 10.1002/qua.24759

  14. Ab initio chemical kinetics for the unimolecular decomposition of Si2H5 radical and related reverse bimolecular reactions

    International Journal of Quantum Chemistry

    Volume 114, Issue 4, 15 February 2014, Pages: 278–288, Shang-Ying Wu, Yun-Min Lee, Jong-Shinn Wu and Ming-Chang Lin

    Article first published online : 7 OCT 2013, DOI: 10.1002/qua.24557

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    Why do molecules echo atomic periodicity?

    International Journal of Quantum Chemistry

    Volume 113, Issue 17, September 5, 2013, Pages: 2078–2089, Ray Hefferlin, Jonathan Sackett and Jeremy Tatum

    Article first published online : 30 MAY 2013, DOI: 10.1002/qua.24469

  16. Enhanced balancing Neumann–Neumann preconditioning in computational fluid and solid mechanics

    International Journal for Numerical Methods in Engineering

    Volume 96, Issue 4, 26 October 2013, Pages: 203–230, Santiago Badia, Alberto F. Martín and Javier Príncipe

    Article first published online : 19 JUL 2013, DOI: 10.1002/nme.4541

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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

    Article first published online : 21 NOV 2013, DOI: 10.1002/qua.24580

  18. Effect of impeller design and power consumption on crystal size distribution

    AIChE Journal

    Volume 60, Issue 10, October 2014, Pages: 3596–3613, Chinmay V. Rane, Kalekudithi Ekambara, Jyeshtharaj B. Joshi and Doraiswami Ramkrishna

    Article first published online : 16 JUL 2014, DOI: 10.1002/aic.14541

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    Challenges in the use of density functional theory to examine catalysis by M-doped ceria surfaces

    International Journal of Quantum Chemistry

    Volume 114, Issue 1, 5 January 2014, Pages: 8–13, Matthew D. Krcha and Michael J. Janik

    Article first published online : 1 OCT 2013, DOI: 10.1002/qua.24548

  20. Theoretical study on SH2 reaction of methyl radical with three-membered ring

    International Journal of Quantum Chemistry

    Volume 114, Issue 23, December 5, 2014, Pages: 1594–1601, Xiang Zhang

    Article first published online : 3 JUL 2014, DOI: 10.1002/qua.24730