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2015
Mark MOLSIM: A modular molecular simulation software.
Reščič, Jurij and Linse, Per ^LU (2015) In Journal of Computational Chemistry 36(16). p.1259-1274
- Contribution to journal › Article
Mark Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
Aquilante, Francesco ; Autschbach, Jochen ; Carlson, Rebecca K ; Chibotaru, Liviu F ; Delcey, Mickaël G ; De Vico, Luca ; Fdez Galván, Ignacio ; Ferré, Nicolas ; Frutos, Luis Manuel and Gagliardi, Laura , et al. (2015) In Journal of Computational Chemistry
- Contribution to journal › Article
Mark Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model.
Genheden, Samuel ; Ryde, Ulf ^LU and Söderhjelm, Pär ^LU (2015) In Journal of Computational Chemistry 36(28). p.2114-2124
- Contribution to journal › Article
Mark Confined polyelectrolytes: The complexity of a simple system.
Nunes, Sandra C C ; Skepö, Marie ^LU and Pais, Alberto A C C (2015) In Journal of Computational Chemistry 36(21). p.1579-1586
- Contribution to journal › Article
2013
Mark Parallelization of a multiconfigurational perturbation theory
Vancoillie, Steven ; Delcey, Mickael G. ; Lindh, Roland ; Vysotskiy, Victor ^LU ; Malmqvist, Per-Åke ^LU and Veryazov, Valera ^LU (2013) In Journal of Computational Chemistry 34(22). p.1937-1948
- Contribution to journal › Article
Mark PHAISTOS: A framework for Markov chain Monte Carlo simulation and inference of protein structure.
Boomsma, Wouter ^LU ; Frellsen, Jes ; Harder, Tim ; Bottaro, Sandro ; Johansson, Kristoffer E ; Tian, Pengfei ; Stovgaard, Kasper ; Andreetta, Christian ; Olsson, Simon and Valentin, Jan B , et al. (2013) In Journal of Computational Chemistry 34(19). p.1697-1705
- Contribution to journal › Article
Mark A new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the MOLCAS package.
Vysotskiy, Victor ^LU ; Boström, Jonas ^LU and Veryazov, Valera ^LU (2013) In Journal of Computational Chemistry 34(30). p.2657-2665
- Contribution to journal › Article
2012
Mark A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections.
Mikulskis, Paulius ^LU ; Genheden, Samuel ^LU ; Wichmann, Karin and Ryde, Ulf ^LU (2012) In Journal of Computational Chemistry 33(12). p.1179-1189
- Contribution to journal › Article
2011
Mark Stepwise Disproportionation in Polyelectrolyte Complexes
Dias, R. S. ; Linse, Per ^LU and paisi, A. A. C. C. (2011) In Journal of Computational Chemistry 32(12). p.2697-2707
- Contribution to journal › Article
Mark A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations.
Genheden, Samuel ^LU and Ryde, Ulf ^LU (2011) In Journal of Computational Chemistry 32(2). p.187-195
- Contribution to journal › Article

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