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 journal › Article

  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 journal › Article

  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 journal › Article

  7. 2015

  9. 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 journal › Article

  10. 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 journal › Article

  11. 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 journal › Article

  12. 2013

  13. 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 journal › Article

  14. 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 journal › Article

  15. 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 journal › Article

  16. 2012

  17. A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections.

    Paulius Mikulskis, Samuel Genheden, Karin Wichmann & Ulf Ryde, 2012, In: Journal of Computational Chemistry. 33, 12, p. 1179-1189

    Research output: Contribution to journal › Article

  18. 2011

  20. Stepwise Disproportionation in Polyelectrolyte Complexes

    R. S. Dias, Per Linse & A. A. C. C. paisi, 2011, In: Journal of Computational Chemistry. 32, 12, p. 2697-2707

    Research output: Contribution to journal › Article

  21. 2010

  22. A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability.

    Asbjörn Holt, Jonas Boström, Gunnar Karlström & Roland Lindh, 2010, In: Journal of Computational Chemistry. 31, 8, p. 1583-1591

    Research output: Contribution to journal › Article

  23. How to obtain statistically converged MM/GBSA results.

    Samuel Genheden & Ulf Ryde, 2010, In: Journal of Computational Chemistry. 31, Online 13 Jul 2009, p. 837-846

    Research output: Contribution to journal › Article

  24. Software News and Update MOLCAS 7: The Next Generation

    Francesco Aquilante, Luca De Vico, Nicolas Ferre, Giovanni Ghigo, Per-Åke Malmqvist, Pavel Neogrady, Thomas Bondo Pedersen, Michal Pitonak, Markus Reiher, Björn Roos, Luis Serrano-Andres, Miroslav Urban, Valera Veryazov & Roland Lindh, 2010, In: Journal of Computational Chemistry. 31, 1, p. 224-247

    Research output: Contribution to journal › Review article

  25. 2009

  26. Conformational dependence of charges in protein simulations.

    Pär Söderhjelm & Ulf Ryde, 2009, In: Journal of Computational Chemistry. 30, 5, p. 750-760

    Research output: Contribution to journal › Article

  27. 2008

  28. An intramolecular induction correction model of the molecular dipole moment.

    Asbjörn Holt & Gunnar Karlström, 2008, In: Journal of Computational Chemistry. 29, 7, p. 1084-1091

    Research output: Contribution to journal › Article

  30. Induction correction model for rotation of two or three dihedral angles.

    Asbjörn Holt & Gunnar Karlström, 2008, In: Journal of Computational Chemistry. 29, 12, p. 1905-1911

    Research output: Contribution to journal › Article

  31. 2007

  32. Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models

    Pär Söderhjelm, Jesper Wisborg Krogh, Gunnar Karlström, Ulf Ryde & Roland Lindh, 2007, In: Journal of Computational Chemistry. 28, 6, p. 1083-1090

    Research output: Contribution to journal › Article

  33. 2006

  34. PROFASI: A Monte Carlo simulation package for protein folding and aggregation

    Anders Irbäck & Sandipan Mohanty, 2006, In: Journal of Computational Chemistry. 27, 13, p. 1548-1555

    Research output: Contribution to journal › Article

  35. The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations

    Lubomir Rulisek, Kasper Jensen, Kristoffer Lundgren & Ulf Ryde, 2006, In: Journal of Computational Chemistry. 27, 12, p. 1398-1414

    Research output: Contribution to journal › Article

  36. 2003
  38. 2002

  39. Quantum chemical geometry optimizations in proteins using crystallographic raw data.

    Ulf Ryde, Lars Olsen & Kristina Nilsson, 2002, In: Journal of Computational Chemistry. 23, 11, p. 1058-1070

    Research output: Contribution to journal › Article

  40. Restrained point-charge models for disaccharides

    E Sigfridsson, Ulf Ryde & BL Bush, 2002, In: Journal of Computational Chemistry. 23, 3, p. 351-364

    Research output: Contribution to journal › Article

  41. 2000

  42. INDO Calculations of Small Copper Clusters, and CO Adsorbed on Copper (100) Surfaces

    Petter Persson, J. Bustad & M. C. Zerner, 2000, In: Journal of Computational Chemistry. 21, 14, p. 1221-1228

    Research output: Contribution to journal › Article

  43. 1998

  44. Comparison of methods for deriving atomic charges from the electrostatic potential and moments

    Emma Sigfridsson & Ulf Ryde, 1998 Mar, In: Journal of Computational Chemistry. 19, 4, p. 377-395 19 p.

    Research output: Contribution to journal › Review article