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There are 7485 results for: content related to: Exchange coupling constants using density functional theory: Long-range corrected functionals

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    Quantitative cationic-activity relationships for predicting toxicity of metals

    Environmental Toxicology and Chemistry

    Volume 22, Issue 8, August 2003, Pages: 1916–1935, John D. Walker, Monica Enache and John C. Dearden

    Version of Record online : 6 NOV 2009, DOI: 10.1897/02-568

  2. Quality indexes based on water measurements for low and medium energy x-ray beams: A theoretical study with PENELOPE

    Medical Physics

    Volume 41, Issue 1, January 2014, U. Chica, M. Anguiano, M. Vilches and A. M. Lallena

    Version of Record online : 30 NOV 2016, DOI: 10.1118/1.4836556

  3. Quantum chemical investigation of linear hydrogen bonding in ONCCN···HX (X = F, Cl, Br) dimers

    International Journal of Quantum Chemistry

    Volume 107, Issue 5, 2007, Pages: 1194–1204, Pradeep R. Varadwaj

    Version of Record online : 15 NOV 2006, DOI: 10.1002/qua.21238

  4. Biosurfactant production by hydrocarbon-degrading Brevibacterium and Vibrio isolates from the sea pen Pteroeides spinosum (Ellis, 1764)

    Journal of Basic Microbiology

    Volume 56, Issue 9, September 2016, Pages: 963–974, Marco Graziano, Carmen Rizzo, Luigi Michaud, Erika Maria Diletta Porporato, Emilio De Domenico, Nunziacarla Spanò and Angelina Lo Giudice

    Version of Record online : 27 APR 2016, DOI: 10.1002/jobm.201500701

  5. Gauge invariant atomic orbital-density functional theory prediction of accurate gas phase 1H and 13C NMR chemical shifts

    Concepts in Magnetic Resonance Part A

    Volume 38A, Issue 6, November 2011, Pages: 269–279, Hossein Pasha Ebrahimi, Hoora Shaghaghi and Mohsen Tafazzoli

    Version of Record online : 26 NOV 2011, DOI: 10.1002/cmr.a.20227

  6. Atmospheric corrosion of copper exposed to different environments in the region of Valparaiso, Chile

    Materials and Corrosion

    R. Vera, R. Araya, M. Bagnara, A. Díaz-Gómez and S. Ossandón

    Version of Record online : 6 SEP 2016, DOI: 10.1002/maco.201609139

  7. Examination of a practical method for copper enrichment of euryhaline rotifers (Brachionus plicatilis) as diet of Eriocheir sinensis zoea larvae

    Aquaculture Nutrition

    Volume 19, Issue 5, October 2013, Pages: 809–817, S. Sun, L. Chen, X. Ge and J. Qin

    Version of Record online : 14 FEB 2013, DOI: 10.1111/anu.12027

  8. Magnetic interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 garnets. An ab initio all-electron quantum mechanical simulation

    International Journal of Quantum Chemistry

    Volume 110, Issue 12, October 2010, Pages: 2192–2201, A. Meyer, W. F. Perger, R. Demichelis, B. Civalleri and R. Dovesi

    Version of Record online : 2 JUN 2010, DOI: 10.1002/qua.22694

  9. Ab initio calculations on H + C2H2 [RIGHTWARDS ARROW] C2H3 using unrestricted Møller–Plesset perturbation theory with spin projection

    International Journal of Quantum Chemistry

    Volume 32, Issue S21, 12 March 1987, Pages: 267–282, Carlos Sosa and H. Bernhard Schlegel

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560320729

  10. About the calculation of exchange coupling constants in polynuclear transition metal complexes

    Journal of Computational Chemistry

    Volume 24, Issue 8, June 2003, Pages: 982–989, Eliseo Ruiz, Antonio Rodríguez-Fortea, Joan Cano, Santiago Alvarez and Pere Alemany

    Version of Record online : 16 APR 2003, DOI: 10.1002/jcc.10257

  11. Spin hamiltonian models for artificial and native water splitting systems revealed by hybrid DFT calculations. Oxygen activation by high-valent Mn and Ru ions

    International Journal of Quantum Chemistry

    Volume 112, Issue 24, 15 December 2012, Pages: 3849–3866, K. Yamaguchi, S. Yamanaka, H. Isobe, K. Tanaka and N. Ueyama

    Version of Record online : 17 JUL 2012, DOI: 10.1002/qua.24270

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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

    Attila Kovács, Jan Cz. Dobrowolski, Sławomir Ostrowski and Joanna E. Rode

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

  13. Analysis of the performance of DFT functionals in the study of light emission by oxyluciferin analogs

    International Journal of Quantum Chemistry

    Volume 113, Issue 1, 5 January 2013, Pages: 45–51, Luís Pinto da Silva and Joaquim C. G. Esteves da Silva

    Version of Record online : 21 FEB 2012, DOI: 10.1002/qua.24014

  14. Do Customs Union Members Engage in More Bilateral Trade than Free-Trade Agreement Members?

    Review of International Economics

    Volume 18, Issue 4, September 2010, Pages: 663–681, Jayjit Roy

    Version of Record online : 4 AUG 2010, DOI: 10.1111/j.1467-9396.2010.00904.x

  15. Density Functional Calculations of 55Mn, 14N and 13C Electron Paramagnetic Resonance Parameters Support an Energetically Feasible Model System for the S2 State of the Oxygen-Evolving Complex of Photosystem II

    Chemistry - A European Journal

    Volume 16, Issue 34, September 10, 2010, Pages: 10424–10438, Dr. Sandra Schinzel, Johannes Schraut, Dr. Alexei V. Arbuznikov, Prof. Dr. Per E. M. Siegbahn and Prof. Dr. Martin Kaupp

    Version of Record online : 19 JUL 2010, DOI: 10.1002/chem.201000584

  16. A Comparative Relativistic DFT and Ab Initio Study on the Structure and Thermodynamics of the Oxofluorides of Uranium(IV), (V) and (VI)

    Chemistry - A European Journal

    Volume 13, Issue 17, June 4, 2007, Pages: 4932–4947, Grigory A. Shamov, Georg Schreckenbach and Thach N. Vo

    Version of Record online : 20 MAR 2007, DOI: 10.1002/chem.200601244

  17. Density functional study of structural, electronic, and optical properties of small bimetallic ruthenium-copper clusters

    Journal of Computational Chemistry

    Volume 32, Issue 7, May 2011, Pages: 1241–1261, Efstathios E. Karagiannis, Christos E. Kefalidis, Ioanna Petrakopoulou and Constantinos A. Tsipis

    Version of Record online : 29 NOV 2010, DOI: 10.1002/jcc.21705

  18. Decarboxylative Cross-Coupling of Aryl Tosylates with Aromatic Carboxylate Salts

    Angewandte Chemie

    Volume 122, Issue 6, February 1, 2010, Pages: 1129–1132, Lukas J. Gooßen, Nuria Rodríguez, Paul P. Lange and Christophe Linder

    Version of Record online : 29 DEC 2009, DOI: 10.1002/ange.200905953

  19. “Hidden” Spin–Spin Interactions in Complex Multispin Solids

    European Journal of Inorganic Chemistry

    Volume 2008, Issue 18, June 2008, Pages: 2837–2846, Elena V. Gorelik, Victor I. Ovcharenko and Martin Baumgarten

    Version of Record online : 15 MAY 2008, DOI: 10.1002/ejic.200701305

  20. Decarboxylative Cross-Coupling of Aryl Tosylates with Aromatic Carboxylate Salts

    Angewandte Chemie International Edition

    Volume 49, Issue 6, February 1, 2010, Pages: 1111–1114, Lukas J. Gooßen, Nuria Rodríguez, Paul P. Lange and Christophe Linder

    Version of Record online : 29 DEC 2009, DOI: 10.1002/anie.200905953