Search Results

There are 14180 results for: content related to: Challenges in the theoretical description of nanoparticle reactivity: Nano zero-valent iron

  1. You have free access to this content
    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

    Article first published online : 18 MAY 2013, DOI: 10.1002/qua.24462

  2. 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

  3. A perspective on the relative merits of time-dependent and time-independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 1019–1029, Hristina R. Zhekova, Michael Seth and Tom Ziegler

    Article first published online : 6 FEB 2014, DOI: 10.1002/qua.24624

  4. You have free access to this content
    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

    Article first published online : 11 MAR 2014, DOI: 10.1002/qua.24658

  5. You have full text access to this OnlineOpen article
    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

    Article first published online : 4 JUL 2013, DOI: 10.1002/qua.24481

  6. Are carbon—halogen double and triple bonds possible?

    International Journal of Quantum Chemistry

    Volume 114, Issue 16, August 15, 2014, Pages: 1060–1072, Robert Kalescky, Elfi Kraka and Dieter Cremer

    Article first published online : 27 FEB 2014, DOI: 10.1002/qua.24626

  7. Improved description of the orbital relaxation effect by practical use of the self-energy

    International Journal of Quantum Chemistry

    Volume 114, Issue 9, 5 May 2014, Pages: 577–586, Masaaki Saitow, Tomonori Ida and Yuji Mochizuki

    Article first published online : 4 FEB 2014, DOI: 10.1002/qua.24625

  8. You have free access to this content
    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

  9. 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

  10. Theoretical study of Pu and Am tetracarbide molecules

    International Journal of Quantum Chemistry

    Volume 114, Issue 9, 5 May 2014, Pages: 587–597, Peter Pogány, Attila Kovács and Rudy J. M. Konings

    Article first published online : 19 FEB 2014, DOI: 10.1002/qua.24628

  11. Synergistic effect of three-dimensional multi-walled carbon nanotube–graphene nanofiller in enhancing the mechanical and thermal properties of high-performance silicone rubber

    Polymer International

    Volume 63, Issue 7, July 2014, Pages: 1219–1228, Bratati Pradhan and Suneel Kumar Srivastava

    Article first published online : 23 OCT 2013, DOI: 10.1002/pi.4627

  12. 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

    Article first published online : 9 APR 2013, DOI: 10.1002/qua.24438

  13. You have free access to this content
    Computer simulations of cations order-disorder in 2:1 dioctahedral phyllosilicates using cation-exchange potentials and monte carlo methods

    International Journal of Quantum Chemistry

    Volume 114, Issue 19, October 5, 2014, Pages: 1257–1286, Erika J. Palin, Martin T. Dove, Simon A. T. Redfern, Joaquín Ortega-Castro, Claro Ignacio Sainz-Díaz and Alfonso Hernández-Laguna

    Article first published online : 23 MAY 2014, DOI: 10.1002/qua.24703

  14. A Review of Analysis of Dynamic Response in Design of Experiments

    Quality and Reliability Engineering International

    Zhen He, Panpan Zhou, Min Zhang and Thong Ngee Goh

    Article first published online : 25 FEB 2014, DOI: 10.1002/qre.1627

  15. One-electron redox properties of DNA nucleobases and common tautomers

    International Journal of Quantum Chemistry

    Kristen Lewis, Kari Copeland and Glake Hill

    Article first published online : 18 AUG 2014, DOI: 10.1002/qua.24745

  16. What are the spectroscopic properties of HFC-32? Answers from DFT

    International Journal of Quantum Chemistry

    Volume 114, Issue 21, November 5, 2014, Pages: 1472–1485, Nicola Tasinato

    Article first published online : 28 MAY 2014, DOI: 10.1002/qua.24716

  17. You have free access to this content
    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. A structural and vibrational investigation on the antiviral deoxyribonucleoside thymidine agent in gas and aqueous solution phases

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 209–221, Maria Belén Márquez and Silvia Antonia Brandán

    Article first published online : 19 SEP 2013, DOI: 10.1002/qua.24545

  19. Effect of xanthohumol and 8-prenylnaringenin on MCF-7 breast cancer cells oxidative stress and mitochondrial complexes expression

    Journal of Cellular Biochemistry

    Volume 114, Issue 12, December 2013, Pages: 2785–2794, M. Mar Blanquer-Rosselló, Jordi Oliver, Adamo Valle and Pilar Roca

    Article first published online : 15 OCT 2013, DOI: 10.1002/jcb.24627

  20. Nitric oxide releasing material adsorbs more fibrinogen

    Journal of Biomedical Materials Research Part A

    Volume 101, Issue 11, November 2013, Pages: 3201–3210, Sarah M. Lantvit, Brittany J. Barrett and Melissa M. Reynolds

    Article first published online : 2 APR 2013, DOI: 10.1002/jbm.a.34627