Journal of Computational Chemistry, 1096-987X

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  1. 2019
  2. Mechanism and rate constants of the CH2 + CH2CO reactions in triplet and singlet states: A theoretical study

    Anna S. Savchenkova, Alexander S. Semenikhin, Ivan V. Chechet, Sergey G. Matveev, Alexander A. Konnov & Alexander M. Mebel, 2019 Jan 15, In: Journal of Computational Chemistry. 40, 2, p. 387-399

    Research output: Contribution to journalArticle

  3. 2018
  4. Can MM/GBSA calculations be sped up by system truncation?

    Majda Misini Ignjatović, Paulius Mikulskis, Pär Söderhjelm & Ulf Ryde, 2018 Mar 15, In: Journal of Computational Chemistry. 39, 7, p. 361-372 12 p.

    Research output: Contribution to journalArticle

  5. 2016
  6. Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level

    Martin A. Olsson, Pär Söderhjelm & Ulf Ryde, 2016 Jun 30, In: Journal of Computational Chemistry. 37, 17, p. 1589-1600 12 p.

    Research output: Contribution to journalArticle

  7. 2015
  8. Confined polyelectrolytes: The complexity of a simple system.

    Sandra C C Nunes, Marie Skepö & Alberto A C C Pais, 2015, In: Journal of Computational Chemistry. 36, 21, p. 1579-1586

    Research output: Contribution to journalArticle

  9. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.

    Francesco Aquilante, Jochen Autschbach, Rebecca K Carlson, Liviu F Chibotaru, Mickaël G Delcey, Luca De Vico, Ignacio Fdez Galván, Nicolas Ferré, Luis Manuel Frutos, Laura Gagliardi, Marco Garavelli, Angelo Giussani, Chad E Hoyer, Giovanni Li Manni, Hans Lischka, Dongxia Ma, Per-Åke Malmqvist, Thomas Müller, Artur Nenov, Massimo Olivucci & 18 others, Thomas Bondo Pedersen, Daoling Peng, Felix Plasser, Ben Pritchard, Markus Reiher, Ivan Rivalta, Igor Schapiro, Javier Segarra-Martí, Michael Stenrup, Donald G Truhlar, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Victor Vysotskiy, Oliver Weingart, Felipe Zapata & Roland Lindh, 2015, In: Journal of Computational Chemistry.

    Research output: Contribution to journalArticle

  10. MOLSIM: A modular molecular simulation software.

    Jurij Reščič & Per Linse, 2015, In: Journal of Computational Chemistry. 36, 16, p. 1259-1274

    Research output: Contribution to journalArticle

  11. 2013
  12. A new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the MOLCAS package.

    Victor Vysotskiy, Jonas Boström & Valera Veryazov, 2013, In: Journal of Computational Chemistry. 34, 30, p. 2657-2665

    Research output: Contribution to journalArticle

  13. Parallelization of a multiconfigurational perturbation theory

    Steven Vancoillie, Mickael G. Delcey, Roland Lindh, Victor Vysotskiy, Per-Åke Malmqvist & Valera Veryazov, 2013, In: Journal of Computational Chemistry. 34, 22, p. 1937-1948

    Research output: Contribution to journalArticle

  14. PHAISTOS: A framework for Markov chain Monte Carlo simulation and inference of protein structure.

    Wouter Boomsma, Jes Frellsen, Tim Harder, Sandro Bottaro, Kristoffer E Johansson, Pengfei Tian, Kasper Stovgaard, Christian Andreetta, Simon Olsson, Jan B Valentin, Lubomir D Antonov, Anders S Christensen, Mikael Borg, Jan H Jensen, Kresten Lindorff-Larsen, Jesper Ferkinghoff-Borg & Thomas Hamelryck, 2013, In: Journal of Computational Chemistry. 34, 19, p. 1697-1705

    Research output: Contribution to journalArticle

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