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There are 546 results for: content related to: Superconductivity from repulsive electronic correlations on alternant cuprate and iron-based lattices

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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

    Takeshi Yanai, Yuki Kurashige, Wataru Mizukami, Jakub Chalupský, Tran Nguyen Lan and Masaaki Saitow

    Article first published online : 22 OCT 2014, DOI: 10.1002/qua.24808

  2. 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

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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

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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

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

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    Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces

    International Journal of Quantum Chemistry

    Sergei Manzhos, Richard Dawes and Tucker Carrington

    Article first published online : 6 OCT 2014, DOI: 10.1002/qua.24795

  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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    Theory and calculation for the electronic coupling in excitation energy transfer

    International Journal of Quantum Chemistry

    Volume 114, Issue 2, 15 January 2014, Pages: 102–115, Zhi-Qiang You and Chao-Ping Hsu

    Article first published online : 7 AUG 2013, DOI: 10.1002/qua.24528

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    Atomistic modeling toward high-efficiency carbon capture: A brief survey with a few illustrative examples

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 163–175, Amitesh Maiti

    Article first published online : 15 NOV 2013, DOI: 10.1002/qua.24579

  9. Performance of numerical atom-centered basis sets in the ground-state correlated calculations of noncovalent interactions: Water and methane dimer cases

    International Journal of Quantum Chemistry

    Volume 113, Issue 15, 5 August 13, Pages: 1899–1918, Maxim Zakharov

    Article first published online : 17 FEB 2013, DOI: 10.1002/qua.24407

  10. Nonstationarity and related measures for time-dependent hartree–fock and multiconfigurational models

    International Journal of Quantum Chemistry

    Volume 113, Issue 23, 5 December 2013, Pages: 2489–2505, Anatoliy V. Luzanov

    Article first published online : 9 JUN 2013, DOI: 10.1002/qua.24487

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    Generalized time-dependent approaches to vibrationally resolved electronic and Raman spectra: Theory and applications

    International Journal of Quantum Chemistry

    Wanzhen Liang, Huili Ma, Hang Zang and Chuanxiang Ye

    Article first published online : 27 NOV 2014, DOI: 10.1002/qua.24824

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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

  13. Scale-adaptive tensor algebra for local many-body methods of electronic structure theory

    International Journal of Quantum Chemistry

    Volume 114, Issue 23, December 5, 2014, Pages: 1607–1618, Dmitry I. Lyakh

    Article first published online : 7 JUL 2014, DOI: 10.1002/qua.24732

  14. State-to-state reaction dynamics for the reactions of atom N with radicals

    International Journal of Quantum Chemistry

    Xixi Hu, Changjian Xie and Daiqian Xie

    Article first published online : 6 DEC 2014, DOI: 10.1002/qua.24839

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    Invariance of molecular response properties under a coordinate translation

    International Journal of Quantum Chemistry

    Volume 114, Issue 20, October 15, 2014, Pages: 1364–1392, Paolo Lazzeretti

    Article first published online : 14 MAR 2014, DOI: 10.1002/qua.24662

  16. Accurate binding energies of hydrogen, halogen, and dihydrogen bonded complexes and cation enhanced binding strengths

    International Journal of Quantum Chemistry

    Volume 114, Issue 13, 5 July 2014, Pages: 885–894, Neetha Mohan and Cherumuttathu H. Suresh

    Article first published online : 17 APR 2014, DOI: 10.1002/qua.24688

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    Dioxygen spectra and bioactivation

    International Journal of Quantum Chemistry

    Volume 113, Issue 14, 15 July 2013, Pages: 1847–1867, Boris F. Minaev, N. Arul Murugan and Hans Ågren

    Article first published online : 25 JAN 2013, DOI: 10.1002/qua.24390

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    Calculation of response properties with the normalized elimination of the small component method

    International Journal of Quantum Chemistry

    Volume 114, Issue 15, 5 August 2014, Pages: 993–1005, Michael Filatov, Wenli Zou and Dieter Cremer

    Article first published online : 14 NOV 2013, DOI: 10.1002/qua.24578

  19. Reactivity dynamics of a confined molecule in presence of an external magnetic field

    International Journal of Quantum Chemistry

    Munmun Khatua, Utpal Sarkar and Pratim Kumar Chattaraj

    Article first published online : 9 OCT 2014, DOI: 10.1002/qua.24801

  20. A theoretical study on the stability difference of the borane BnHn2− and carborane C2Bn−2Hn (5 ≤ n ≤ 7) clusters

    International Journal of Quantum Chemistry

    Rongbao Liao, Lanlan Chai and Yun Zhu

    Article first published online : 28 NOV 2014, DOI: 10.1002/qua.24834