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

    Savchenkova, A. S., Semenikhin, A. S., Chechet, I. V., Matveev, S. G., Alexander A. Konnov & Mebel, A. M., 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, Mikulskis, P., 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

    Olsson, M. A., 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.

    Nunes, S. C. C., Marie Skepö & Pais, A. A. C. C., 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.

    Aquilante, F., Autschbach, J., Carlson, R. K., Chibotaru, L. F., Delcey, M. G., De Vico, L., Fdez Galván, I., Ferré, N., Frutos, L. M., Gagliardi, L., Garavelli, M., Giussani, A., Hoyer, C. E., Li Manni, G., Lischka, H., Ma, D., Malmqvist, P-Å., Müller, T., Nenov, A., Olivucci, M. & 18 othersPedersen, T. B., Peng, D., Plasser, F., Pritchard, B., Reiher, M., Rivalta, I., Schapiro, I., Segarra-Martí, J., Stenrup, M., Truhlar, D. G., Ungur, L., Valentini, A., Vancoillie, S., Valera Veryazov, Vysotskiy, V., Weingart, O., Zapata, F. & Lindh, R., 2015, In : Journal of Computational Chemistry.

    Research output: Contribution to journalArticle

  10. MOLSIM: A modular molecular simulation software.

    Reščič, J. & Linse, P., 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.

    Vysotskiy, V., Boström, J. & 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

    Vancoillie, S., Delcey, M. G., Lindh, R., Vysotskiy, V., 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.

    Boomsma, W., Frellsen, J., Harder, T., Bottaro, S., Johansson, K. E., Tian, P., Stovgaard, K., Andreetta, C., Olsson, S., Valentin, J. B., Antonov, L. D., Christensen, A. S., Borg, M., Jensen, J. H., Lindorff-Larsen, K., Ferkinghoff-Borg, J. & Hamelryck, T., 2013, In : Journal of Computational Chemistry. 34, 19, p. 1697-1705

    Research output: Contribution to journalArticle

  15. 2012
  16. A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections.

    Mikulskis, P., Genheden, S., Wichmann, K. & Ulf Ryde, 2012, In : Journal of Computational Chemistry. 33, 12, p. 1179-1189

    Research output: Contribution to journalArticle

  17. 2011
  18. Stepwise Disproportionation in Polyelectrolyte Complexes

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

    Research output: Contribution to journalArticle

  19. 2010
  20. A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability.

    Holt, A., Boström, J., Gunnar Karlström & Lindh, R., 2010, In : Journal of Computational Chemistry. 31, 8, p. 1583-1591

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle

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

    Aquilante, F., De Vico, L., Ferre, N., Ghigo, G., Per-Åke Malmqvist, Neogrady, P., Pedersen, T. B., Pitonak, M., Reiher, M., Roos, B., Serrano-Andres, L., Urban, M., Valera Veryazov & Lindh, R., 2010, In : Journal of Computational Chemistry. 31, 1, p. 224-247

    Research output: Contribution to journalReview article

  23. 2009
  24. 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 journalArticle

  25. 2008
  26. An intramolecular induction correction model of the molecular dipole moment.

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

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle

  28. 2007
  29. 2006
  30. PROFASI: A Monte Carlo simulation package for protein folding and aggregation

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

    Research output: Contribution to journalArticle

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

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

    Research output: Contribution to journalArticle

  32. 2003
  33. 2002
  34. Quantum chemical geometry optimizations in proteins using crystallographic raw data.

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

    Research output: Contribution to journalArticle

  35. Restrained point-charge models for disaccharides

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

    Research output: Contribution to journalArticle

  36. 2000
  37. INDO Calculations of Small Copper Clusters, and CO Adsorbed on Copper (100) Surfaces

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

    Research output: Contribution to journalArticle

  38. 1998
  39. Comparison of methods for deriving atomic charges from the electrostatic potential and moments

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

    Research output: Contribution to journalReview article