Journal of Chemical Theory and Computation

Research outputs

  1. 2020
  2. Published

    Minimum mode saddle point searches using Gaussian process regression with inverse-distance covariance function

    Koistinen, O-P., Ásgeirsson, V., Vehtari, A. & Jonsson, H., 14 Jan 2020, In : Journal of Chemical Theory and Computation. 16, 1, p. 499-509

    Research output: Contribution to journalArticle

  3. 2019
  4. Published

    Nudged elastic band calculations accelerated with Gaussian process regression based on inverse interatomic distances

    Koistinen, O-P., Ásgeirsson, V., Vehtari, A. & Jonsson, H., 10 Dec 2019, In : Journal of Chemical Theory and Computation. 15, 12, p. 6738-6751

    Research output: Contribution to journalArticle

  5. 2018
  6. Published

    Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis

    Golze, D., Wilhelm, J., Van Setten, M. J. & Rinke, P., 11 Sep 2018, In : Journal of Chemical Theory and Computation. 14, 9, p. 4856-4869 14 p.

    Research output: Contribution to journalArticle

  7. 2017
  8. Published

    Adsorption of Water onto SrTiO3 from Periodic Møller-Plesset Second-Order Perturbation Theory

    Holmström, E. & Foster, A. S., 12 Dec 2017, In : Journal of Chemical Theory and Computation. 13, 12, p. 6301-6307 7 p.

    Research output: Contribution to journalArticle

  9. Published

    Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

    Dohn, A. O., Jónsson, E. O., Levi, G., Mortensen, J. J., Lopez-Acevedo, O., Thygesen, K. S., Jacobsen, K. W., Ulstrup, J., Henriksen, N. E., Møller, K. B. & 1 others, Jónsson, H., 12 Dec 2017, In : Journal of Chemical Theory and Computation. 13, 12, p. 6010-6022 13 p.

    Research output: Contribution to journalArticle

  10. Published
  11. Published

    Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations

    Golze, D., Iannuzzi, M. & Hutter, J., 9 May 2017, In : Journal of Chemical Theory and Computation. 13, 5, p. 2202-2214 13 p.

    Research output: Contribution to journalArticle

  12. Published

    Theory and Applications of Generalized Pipek-Mezey Wannier Functions

    Jónsson, E. Ö., Lehtola, S., Puska, M. & Jónsson, H., 14 Feb 2017, In : Journal of Chemical Theory and Computation. 13, 2, p. 460-474 15 p.

    Research output: Contribution to journalArticle

  13. Published

    Improved Minimum Mode Following Method for Finding First Order Saddle Points

    Gutierrez, M. P., Argaez, C. & Jonsson, H., Jan 2017, In : Journal of Chemical Theory and Computation. 13, 1, p. 125-134 10 p.

    Research output: Contribution to journalArticle

  14. Published
  15. Published
  16. 2016
  17. Published
  18. Published

    Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method

    Melander, M., Jónsson, E. O., Mortensen, J. J., Vegge, T. & García Lastra, J. M., 8 Nov 2016, In : Journal of Chemical Theory and Computation. 12, 11, p. 5367-5378 12 p.

    Research output: Contribution to journalArticle

  19. Published

    Benchmark of GW Approaches for the GW100 Test Set

    Caruso, F., Dauth, M., Van Setten, M. J. & Rinke, P., 11 Oct 2016, In : Journal of Chemical Theory and Computation. 12, 10, p. 5076-5087 12 p.

    Research output: Contribution to journalArticle

  20. Published
  21. Published
  22. Published

    Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals

    Gallandi, L., Marom, N., Rinke, P. & Körzdörfer, T., 9 Feb 2016, In : Journal of Chemical Theory and Computation. 12, 2, p. 605-614 10 p.

    Research output: Contribution to journalArticle

  23. Published

    Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods

    Knight, J. W., Wang, X., Gallandi, L., Dolgounitcheva, O., Ren, X., Ortiz, J. V., Rinke, P., Körzdörfer, T. & Marom, N., 9 Feb 2016, In : Journal of Chemical Theory and Computation. 12, 2, p. 615-626 12 p.

    Research output: Contribution to journalArticle

  24. 2015
  25. Published

    GW100: Benchmarking G0W0 for Molecular Systems

    Setten, M. J. V., Caruso, F., Sharifzadeh, S., Ren, X., Scheffler, M., Liu, F., Lischner, J., Lin, L., Deslippe, J. R., Louie, S. G. & 5 others, Yang, C., Weigend, F., Neaton, J. B., Evers, F. & Rinke, P., 2015, In : Journal of Chemical Theory and Computation. 11, p. 5665-5687

    Research output: Contribution to journalArticle

  26. Published

    Removing external degrees of freedom from transition state search methods using quaternions

    Melander, M., Laasonen, K. & Jonsson, H., 2015, In : Journal of Chemical Theory and Computation. 11, 3, p. 1055-1062 8 p.

    Research output: Contribution to journalArticle

  27. 2014
  28. Published

    Variational, self-consistent implementation of the Perdew-Zunger self-interaction correction with complex optimal orbitals

    Lehtola, S. & Jönsson, H., 9 Dec 2014, In : Journal of Chemical Theory and Computation. 10, 12, p. 5324-5337 14 p.

    Research output: Contribution to journalArticle

  29. Published

    Pipek-Mezey Orbital Localization Using Various Partial Charge Estimates

    Lehtola, S. & Jonsson, H., 2014, In : Journal of Chemical Theory and Computation. 10, 2, p. 642-649

    Research output: Contribution to journalArticle

  30. 2013
  31. Published

    Simulation of adsorption processes at metallic interfaces: An image charge augmented QM/MM approach

    Golze, D., Iannuzzi, M., Nguyen, M. T., Passerone, D. & Hutter, J., 12 Nov 2013, In : Journal of Chemical Theory and Computation. 9, 11, p. 5086-5097 12 p.

    Research output: Contribution to journalArticle

  32. Published

    Force Biased Molecular Dynamics Simulation Study of Effect of Dendrimer Generation on Interaction with DNA

    Nandy, B., Maiti, P. K. & Bunker, A., Jan 2013, In : Journal of Chemical Theory and Computation. 9, 1, p. 722-729 8 p.

    Research output: Contribution to journalArticle

  33. Published

    Critical Importance of van der Waals Stabilization in Strongly Chemically Bonded Surfaces: Cu(110):O

    Bamidele, J., Brndiar, J., Gulans, A., Kantorovich, L. & Stich, I., 2013, In : Journal of Chemical Theory and Computation. 9, 12, p. 5578-5584

    Research output: Contribution to journalArticle

  34. Published

    Free energy approaches for modeling atomic force microscopy in liquids

    Reischl, B., Watkins, M. & Foster, A. S., 2013, In : Journal of Chemical Theory and Computation. 9, 1, p. 600-608 9 p.

    Research output: Contribution to journalArticle

  35. Published

    Unitary optimization of localized molecular orbitals

    Lehtola, S. & Jónsson, H., 2013, In : Journal of Chemical Theory and Computation. 9, 12, p. 5365-5372

    Research output: Contribution to journalArticle

  36. 2012
  37. Published

    The Nature of Transannular Interactions in E4N4 and E-8(2+) (E = S, Se)

    Moilanen, J., Karttunen, A. J., Tuononen, H. M. & Chivers, T., Nov 2012, In : Journal of Chemical Theory and Computation. 8, 11, p. 4249-4258 10 p.

    Research output: Contribution to journalArticle

  38. 2011
  39. Published

    Solvation Structure and Dynamics of Ni(2+)(aq) from First Principles

    Mares, J., Liimatainen, H., Laasonen, K. & Vaara, J., 2011, In : Journal of Chemical Theory and Computation. 7, 9, p. 2937-2946 10 p.

    Research output: Contribution to journalArticle

  40. Published

    Use of Umbrella Sampling to Calculate the Entrance/Exit Pathway for Z-Pro-Prolinal Inhibitor in Prolyl Oligopeptidase

    St-Pierre, J-F., Karttunen, M., Mousseau, N., Rog, T. & Bunker, A., 2011, In : Journal of Chemical Theory and Computation. 7, 6, p. 1583-1594

    Research output: Contribution to journalArticle

  41. 2010
  42. Published

    Theoretical study of the hydrolysis of pentameric aluminum complexes

    Saukkoriipi, J. & Laasonen, K., 2010, In : Journal of Chemical Theory and Computation. 6, 4, p. 993-1007 15 p.

    Research output: Contribution to journalArticle

ID: 291512