Search Results

There are 1495 results for: content related to: Why do molecules echo atomic periodicity?

  1. You have free access to this content
    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

  2. You have free access to this content
    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

  3. You have full text access to this OnlineOpen article
    Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview

    International Journal of Quantum Chemistry

    Julien Bloino, Alberto Baiardi and Malgorzata Biczysko

    Version of Record online : 13 JUL 2016, DOI: 10.1002/qua.25188

  4. 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

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

  5. 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

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

  6. 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

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

  7. 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

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

  8. 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

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

  9. You have free access to this content
    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

  10. You have free access to this content
    Several stories from theoretical chemistry with some Russian flavor and implications for theorems of chemistry, vagueness of its concepts, fuzziness of its definitions, iconicity of its language, and peculiarities of its nomenclature

    International Journal of Quantum Chemistry

    Volume 116, Issue 3, February 5, 2016, Pages: 137–160, Andrei L. Tchougréeff

    Version of Record online : 25 DEC 2015, DOI: 10.1002/qua.25050

  11. You have free access to this content
    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

  12. You have free access to this content
    Quantum chemical approaches for controlling and evaluating intramolecular magnetic interactions in organic diradicals

    International Journal of Quantum Chemistry

    Volume 116, Issue 8, April 15, 2016, Pages: 578–597, Daeheum Cho, Kyoung Chul Ko and Jin Yong Lee

    Version of Record online : 13 DEC 2015, DOI: 10.1002/qua.25060

  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

    Version of Record online : 23 MAY 2014, DOI: 10.1002/qua.24703

  14. You have free access to this content
    Application of quantum calculations in the chemical industry—An overview

    International Journal of Quantum Chemistry

    Volume 115, Issue 3, February 5, 2015, Pages: 107–136, Peter Deglmann, Ansgar Schäfer and Christian Lennartz

    Version of Record online : 11 NOV 2014, DOI: 10.1002/qua.24811

  15. You have free access to this content
    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

  16. Ab initio spectroscopic study for the NaRb molecule in ground and excited states

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 731–747, Maha Chaieb, Héla Habli, Leila Mejrissi, Brahim Oujia and Florent Xavier Gadéa

    Version of Record online : 13 MAR 2014, DOI: 10.1002/qua.24664

  17. You have free access to this content
    Quantumness of correlations and Maxwell's demon in molecular excitations created by neutron scattering

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 909–929, C. A. Chatzidimitriou-Dreismann

    Version of Record online : 15 MAY 2015, DOI: 10.1002/qua.24935

  18. 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

    Version of Record online : 16 SEP 2013, DOI: 10.1002/qua.24542

  19. Embedding of the saddle point of index two on the PES of the ring opening of cyclobutene

    International Journal of Quantum Chemistry

    Volume 115, Issue 23, December 5, 2015, Pages: 1635–1649, Wolfgang Quapp and Josep Maria Bofill

    Version of Record online : 27 AUG 2015, DOI: 10.1002/qua.24996

  20. You have free access to this content
    Functional molecules and materials by π-Interaction based quantum theoretical design

    International Journal of Quantum Chemistry

    Volume 116, Issue 8, April 15, 2016, Pages: 622–633, Zahra Aliakbar Tehrani and Kwang S. Kim

    Version of Record online : 18 FEB 2016, DOI: 10.1002/qua.25109