Journal of Chemical Theory and Computation

Research outputs

  1. 2019
  2. 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 journalArticleScientificpeer-review

  3. Accepted/In press

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

    Koistinen, O-P., Ásgeirsson, V., Vehtari, A. & Jonsson, H., 4 Dec 2019, (Accepted/In press) In : Journal of Chemical Theory and Computation.

    Research output: Contribution to journalArticleScientificpeer-review

  4. 2018
  5. 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 journalArticleScientificpeer-review

  6. 2017
  7. 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 journalArticleScientificpeer-review

  8. 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 journalArticleScientificpeer-review

  9. Published

    Kohn-Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic Excitations

    Rossi, T. P., Kuisma, M., Puska, M. J., Nieminen, R. M. & Erhart, P., 10 Oct 2017, In : Journal of Chemical Theory and Computation. 13, 10, p. 4779-4790 12 p.

    Research output: Contribution to journalArticleScientificpeer-review

  10. 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 journalArticleScientificpeer-review

  11. 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 journalArticleScientificpeer-review

  12. 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 journalArticleScientificpeer-review

  13. Published

    Mixture of Clustered Bayesian Neural Networks for Modeling Friction Processes at the Nanoscale

    Zaidan, M. A., Federici Canova, F., Laurson, L. & Foster, A. S., Jan 2017, In : Journal of Chemical Theory and Computation. 13, 1, p. 3-8 6 p.

    Research output: Contribution to journalArticleScientificpeer-review

  14. Published
  15. 2016
  16. Published

    Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions

    Holmberg, N. & Laasonen, K., 23 Dec 2016, In : Journal of Chemical Theory and Computation. 13, 2, p. 587-601 15 p.

    Research output: Contribution to journalArticleScientificpeer-review

  17. 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 journalArticleScientificpeer-review

  18. 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 journalArticleScientificpeer-review

  19. Published

    Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory

    Lehtola, S., Jónsson, E. Ö. & Jónsson, H., 13 Sep 2016, In : Journal of Chemical Theory and Computation. 12, 9, p. 4296-4302 7 p.

    Research output: Contribution to journalArticleScientificpeer-review

  20. Published

    Complex orbitals, multiple local minima, and symmetry breaking in perdew-zunger self-interaction corrected density functional theory calculations

    Lehtola, S., Head-Gordon, M. & Jónsson, H., 12 Jul 2016, In : Journal of Chemical Theory and Computation. 12, 7, p. 3195-3207 13 p.

    Research output: Contribution to journalArticleScientificpeer-review

  21. 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 journalArticleScientificpeer-review

  22. 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 journalArticleScientificpeer-review

  23. 2015
  24. 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 journalArticleScientificpeer-review

  25. 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 journalArticleScientificpeer-review

  26. 2014
  27. 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 journalArticleScientificpeer-review

  28. 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 journalArticleScientificpeer-review

  29. 2013
  30. 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 journalArticleScientificpeer-review

  31. 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 journalArticleScientificpeer-review

  32. 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 journalArticleScientificpeer-review

  33. 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 journalArticleScientificpeer-review

  34. 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 journalArticleScientificpeer-review

  35. 2012
  36. 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 journalArticleScientificpeer-review

  37. 2011
  38. 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 journalArticleScientificpeer-review

  39. 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 journalArticleScientificpeer-review

  40. 2010
  41. 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 journalArticleScientificpeer-review

ID: 291512