publications
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publications [2013/12/03 11:30] – aspg | publications [2014/12/03 16:38] – [2014] miro_ilias | ||
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+ | ==== 2014 ==== | ||
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+ | * M. Iliaš, M. Dobrucký, //Grid Computing with Relativistic Quantum Chemistry Software//. Journal of Grid Computing | ||
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+ | * M. Pernpointner, | ||
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+ | * S. Knecht, O. Legeza, and M. Reiher, // | ||
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+ | * E. D. Hedegaard, S. Knecht, J. Kongsted, U. Ryde, and T. Saue, // | ||
==== 2013 ==== | ==== 2013 ==== | ||
- | * Sebastian Höfener, André Severo Pereira Gomes and Lucas Visscher, //Solvatochromic shifts from coupled-cluster theory embedded | + | |
- | * André Severo Pereira Gomes, Christoph R. Jacob, Florent Réal, Lucas Visscher and Valérie Vallet, //Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs< | + | * Sebastian Höfener, André Severo Pereira Gomes and Lucas Visscher, // |
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+ | * André Severo Pereira Gomes, Christoph R. Jacob, Florent Réal, Lucas Visscher and Valérie Vallet, //Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs< | ||
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+ | * M. Pernpointner and F. Salopiata, //A four-component quadratic vibronic coupling approach to the Renner-Teller Effect in linear triatomic molecules// | ||
* Miroslav Iliaš, Hans Jørgen Aa. Jensen, Radovan Bast and Trond Saue, //Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory//. Mol. Phys. **111** (2013) 1373 [[http:// | * Miroslav Iliaš, Hans Jørgen Aa. Jensen, Radovan Bast and Trond Saue, //Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory//. Mol. Phys. **111** (2013) 1373 [[http:// | ||
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* Jeanne Crassous, Nidal M. Saleh, Samia Zrig, Laure Guy, Radovan Bast and Trond Saue, //A chiral rhenium complex displaying high parity violation effects: synthesis and stereochemical characterization by VCD spectroscopy and quantum chemical calculations// | * Jeanne Crassous, Nidal M. Saleh, Samia Zrig, Laure Guy, Radovan Bast and Trond Saue, //A chiral rhenium complex displaying high parity violation effects: synthesis and stereochemical characterization by VCD spectroscopy and quantum chemical calculations// | ||
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==== 2012 ==== | ==== 2012 ==== | ||
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+ | * V. Arcisauskaite, | ||
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+ | * K. R. Geethalakshmi, | ||
* P. S. Bagus, E. S. Ilton, R. L. Martin, H. J. Aa. Jensen, and S. Knecht. // | * P. S. Bagus, E. S. Ilton, R. L. Martin, H. J. Aa. Jensen, and S. Knecht. // | ||
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+ | * M. Pernpointner, | ||
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* M. Pernpointner, | * M. Pernpointner, | ||
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* David Sulzer, Patrick Norman and Trond Saue, //Atomic C< | * David Sulzer, Patrick Norman and Trond Saue, //Atomic C< | ||
- | * Libor Veis, Jakub Višňák, Timo Fleig, Trond Saue, Lucas Visscher and Jiří; Pittner, // | + | * Libor Veis, Jakub Višňák, Timo Fleig, Stefan Knecht, Trond Saue, Lucas Visscher and Jiří; Pittner, // |
* Małgorzata Olejniczak, Radovan Bast, Trond Saue, and Magdalena Pecul, //A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.// J. Chem. Phys. **136** (2012) 014108 [[http:// | * Małgorzata Olejniczak, Radovan Bast, Trond Saue, and Magdalena Pecul, //A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.// J. Chem. Phys. **136** (2012) 014108 [[http:// | ||
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* Paweł Tecmer, Henk van Lingen, André Severo Pereira Gomes and Lucas Visscher, //The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): New insights in the interaction of the CUO molecule with noble gas matrices//. J. Chem. Phys. **137**, 084308 (2012) [[http:// | * Paweł Tecmer, Henk van Lingen, André Severo Pereira Gomes and Lucas Visscher, //The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): New insights in the interaction of the CUO molecule with noble gas matrices//. J. Chem. Phys. **137**, 084308 (2012) [[http:// | ||
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+ | * V. Arcisauskaite, | ||
==== 2011 ==== | ==== 2011 ==== | ||
publications.txt · Last modified: 2018/12/01 21:17 by hjaaj