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There are 622 results for: content related to: P.-O. Löwdin and the International Journal of Quantum Chemistry: A kaleidoscopic agenda for quantum chemistry

  1. You have free access to this content
    Theoretical investigation of NH3-SCR processes over zeolites: A review

    International Journal of Quantum Chemistry

    Volume 115, Issue 10, May 15, 2015, Pages: 618–630, Yu Mao, Hai-Feng Wang and P. Hu

    Article first published online : 13 DEC 2014, DOI: 10.1002/qua.24844

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    Potential generation and path-integral Monte Carlo in study of microscopic superfluidity

    International Journal of Quantum Chemistry

    Volume 115, Issue 9, May 5, 2015, Pages: 535–540, Tao Zeng, Hui Li and Pierre-Nicholas Roy

    Article first published online : 15 NOV 2014, DOI: 10.1002/qua.24815

  3. Spherical confinement of coulombic systems inside an impenetrable box: H atom and the Hulthén potential

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 937–947, Amlan K. Roy

    Article first published online : 10 MAY 2015, DOI: 10.1002/qua.24929

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    Development of the potential energy surface and current stage of the quantum dynamics studies of the F + H2/HD reaction

    International Journal of Quantum Chemistry

    Volume 115, Issue 11, June 5, 2015, Pages: 689–699, Zhigang Sun and Dong H. Zhang

    Article first published online : 6 MAR 2015, DOI: 10.1002/qua.24895

  5. HONPAS: A linear scaling open-source solution for large system simulations

    International Journal of Quantum Chemistry

    Volume 115, Issue 10, May 15, 2015, Pages: 647–655, Xinming Qin, Honghui Shang, Hongjun Xiang, Zhenyu Li and Jinlong Yang

    Article first published online : 2 DEC 2014, DOI: 10.1002/qua.24837

  6. Fluorines in tetrafluoromethane as halogen bond donors: Revisiting address the nature of the fluorine's σhole

    International Journal of Quantum Chemistry

    Volume 115, Issue 7, April 5, 2015, Pages: 453–470, Arpita Varadwaj, Pradeep R. Varadwaj and Bih-Yaw Jin

    Article first published online : 5 FEB 2015, DOI: 10.1002/qua.24877

  7. 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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    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

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

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

    International Journal of Quantum Chemistry

    Volume 114, Issue 24, December 15, 2014, Pages: 1678–1684, Kristen Lewis, Kari Copeland and Glake Hill

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

  10. 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

  11. Information-theoretical analysis for the SN2 exchange reaction CH3Cl + F

    International Journal of Quantum Chemistry

    Volume 113, Issue 24, 15 December 2013, Pages: 2589–2599, Moyocoyani Molina-Espíritu, Rodolfo O. Esquivel, Juan Carlos Angulo, Juan Antolín, Cristina Iuga and Jesús S. Dehesa

    Article first published online : 17 JUL 2013, DOI: 10.1002/qua.24510

  12. 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

  14. Backbiting and β-scission reactions in free-radical polymerization of methyl acrylate

    International Journal of Quantum Chemistry

    Volume 114, Issue 5, 5 March 2014, Pages: 345–360, Shi Liu, Sriraj Srinivasan, Michael C. Grady, Masoud Soroush and Andrew M. Rappe

    Article first published online : 19 NOV 2013, DOI: 10.1002/qua.24572

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    Gradient-driven molecule construction: An inverse approach applied to the design of small-molecule fixating catalysts

    International Journal of Quantum Chemistry

    Volume 114, Issue 13, 5 July 2014, Pages: 838–850, Thomas Weymuth and Markus Reiher

    Article first published online : 25 APR 2014, DOI: 10.1002/qua.24686

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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

  17. Theoretical investigations on C2H4Nb complex as a potential hydrogen storage system, using moller–plesset (MP2) and density functional theory

    International Journal of Quantum Chemistry

    Volume 114, Issue 7, 5 April 2014, Pages: 449–457, Saba Niaz, Taniya Manzoor, Nasarul Islam and Altaf Hussain Pandith

    Article first published online : 4 DEC 2013, DOI: 10.1002/qua.24587

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    Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 948–982, Matteo Piccardo, Julien Bloino and Vincenzo Barone

    Article first published online : 10 JUN 2015, DOI: 10.1002/qua.24931

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    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

    Article first published online : 6 APR 2015, DOI: 10.1002/qua.24913

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    Constructing high-dimensional neural network potentials: A tutorial review

    International Journal of Quantum Chemistry

    Volume 115, Issue 16, August 15, 2015, Pages: 1032–1050, Jörg Behler

    Article first published online : 6 MAR 2015, DOI: 10.1002/qua.24890