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Journal of Chemical Physics

Research outputs

1 - 50 out of 137Page size: 50
  1. 2019
  2. Published

    Large-Z limit in atoms and solids from first principles

    Lehtomäki, J. & Lopez-Acevedo, O., 28 Dec 2019, In : Journal of Chemical Physics. 151, 24, p. 1-8 8 p., 244101.

    Research output: Contribution to journal › Article

  3. Published

    Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids

    Li, Z., Xiong, S., Sievers, C., Hu, Y., Fan, Z., Wei, N., Bao, H., Chen, S., Donadio, D. & Ala-Nissila, T., 21 Dec 2019, In : Journal of Chemical Physics. 151, 23, 234105.

    Research output: Contribution to journal › Article

  4. Published

    Negative thermal expansion of Cu2O studied by quasi-harmonic approximation and cubic force-constant method

    Linnera, J., Erba, A. & Karttunen, A. J., 14 Nov 2019, In : Journal of Chemical Physics. 151, 18, 184109.

    Research output: Contribution to journal › Article

  5. Published

    Chemical diversity in molecular orbital energy predictions with kernel ridge regression

    Stuke, A., Todorović, M., Rupp, M., Kunkel, C., Ghosh, K., Himanen, L. & Rinke, P., 28 May 2019, In : Journal of Chemical Physics. 150, 20, p. 1-13 204121.

    Research output: Contribution to journal › Article

  6. 2018
  7. Published

    Understanding doped perovskite ferroelectrics with defective dipole model

    Liu, J., Jin, L., Jiang, Z., Liu, L., Himanen, L., Wei, J., Zhang, N., Wang, D. & Jia, C. L., 28 Dec 2018, In : Journal of Chemical Physics. 149, 24, 244122.

    Research output: Contribution to journal › Article

  8. Published

    Diabatic model for electrochemical hydrogen evolution based on constrained DFT configuration interaction

    Holmberg, N. & Laasonen, K., 11 Sep 2018, In : Journal of Chemical Physics. 149, 10, 15 p., 104702.

    Research output: Contribution to journal › Article

  9. Published

    Incorporating extrinsic noise into the stochastic simulation of biochemical reactions: A comparison of approaches

    Thanh, V. H., Marchetti, L., Reali, F. & Priami, C., 2018, In : Journal of Chemical Physics. 148, 6

    Research output: Contribution to journal › Article

  10. 2017
  11. Published

    Self-consistent assessment of Englert-Schwinger model on atomic properties

    Lehtomäki, J. & Lopez-Acevedo, O., 21 Dec 2017, In : Journal of Chemical Physics. 147, 23, p. 1-10 234102.

    Research output: Contribution to journal › Article

  12. Published

    Nudged elastic band calculations accelerated with Gaussian process regression

    Koistinen, O-P., Dagbjartsdóttir, F. B., Ásgeirsson, V., Vehtari, A. & Jonsson, H., 21 Oct 2017, In : Journal of Chemical Physics. 147, 15, p. 1-14 152720.

    Research output: Contribution to journal › Article

  13. Published

    Multivalent cation induced attraction of anionic polymers by like-charged pores

    Buyukdagli, S. & Ala-Nissila, T., 14 Oct 2017, In : Journal of Chemical Physics. 147, 14, p. 1-12 144901.

    Research output: Contribution to journal › Article

  14. Published

    Controlling polymer capture and translocation by electrostatic polymer-pore interactions

    Buyukdagli, S. & Ala-Nissila, T., 21 Sep 2017, In : Journal of Chemical Physics. 147, 11, p. 1-14 114904.

    Research output: Contribution to journal › Article

  15. Published

    Repulsion between oppositely charged rod-shaped macromolecules: role of overcharging and ionic confinement

    Antila, H., van Tassel, P. R. & Sammalkorpi, M., Sep 2017, In : Journal of Chemical Physics. 147, 12, 9 p., 124901.

    Research output: Contribution to journal › Article

  16. Published

    Doping as a means to probe the potential dependence of dopamine adsorption on carbon-based surfaces: A first-principles study

    Aarva, A., Laurila, T. & Caro, M. A., 21 Jun 2017, In : Journal of Chemical Physics. 146, 23, 234704.

    Research output: Contribution to journal › Article

  17. Published

    Density functional study of structure and dynamics in liquid antimony and Sb-n clusters

    Jones, R. O., Ahlstedt, O., Akola, J. & Ropo, M., 21 May 2017, In : Journal of Chemical Physics. 146, 19, p. 1-11 11 p., 194502.

    Research output: Contribution to journal › Article

  18. Published

    Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals

    Golze, D., Benedikter, N., Iannuzzi, M., Wilhelm, J. & Hutter, J., 21 Jan 2017, In : Journal of Chemical Physics. 146, 3, 034105.

    Research output: Contribution to journal › Article

  19. Published

    Efficient stochastic simulation of biochemical reactions with noise and delays

    Thanh, V. H., Zunino, R. & Priami, C., 2017, In : Journal of Chemical Physics. 146, 8

    Research output: Contribution to journal › Article

  20. 2016
  21. Published

    Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations

    Caro, M. A., Laurila, T. & Lopez-Acevedo, O., 28 Dec 2016, In : Journal of Chemical Physics. 145, 24, 244504.

    Research output: Contribution to journal › Article

  22. Published

    Collective excitations and viscosity in liquid Bi

    Ropo, M., Akola, J. & Jones, R. O., 14 Nov 2016, In : Journal of Chemical Physics. 145, 18, p. 1-8 184502.

    Research output: Contribution to journal › Article

  23. Published

    Multiscale physics of rubber-ice friction

    Tuononen, A. J., Kriston, A. & Persson, B., 21 Sep 2016, In : Journal of Chemical Physics. 145, 11, 114703.

    Research output: Contribution to journal › Article

  24. Published

    Efficient dynamical correction of the transition state theory rate estimate for a flat energy barrier

    Mökkönen, H., Ala-Nissilä, T. & Jónsson, H., 7 Sep 2016, In : Journal of Chemical Physics. 145, 9, p. 1-7 094901.

    Research output: Contribution to journal › Article

  25. Published

    Electrostatics of polymer translocation events in electrolyte solutions

    Buyukdagli, S. & Ala-Nissilä, T., 7 Jul 2016, In : Journal of Chemical Physics. 145, 1, p. 1-11 014902.

    Research output: Contribution to journal › Article

  26. Published

    Honeycomb and triangular domain wall networks in heteroepitaxial systems

    Elder, K. R., Chen, Z., Elder, K. L. M., Hirvonen, P., Mkhonta, S. K., Ying, S. C., Granato, E., Huang, Z. F. & Ala-Nissilä, T., 7 May 2016, In : Journal of Chemical Physics. 144, 17, p. 1-11 174703.

    Research output: Contribution to journal › Article

  27. Published

    Electrostatic energy barriers from dielectric membranes upon approach of translocating DNA molecules

    Buyukdagli, S. & Ala-Nissilä, T., 28 Feb 2016, In : Journal of Chemical Physics. 144, 8, 11 p., 084902.

    Research output: Contribution to journal › Article

  28. Published

    Dissipation in monotonic and non-monotonic relaxation to equilibrium

    Petersen, C. F., Evans, D. J. & Williams, S. R., 21 Feb 2016, In : Journal of Chemical Physics. 144, 7, 8 p., 074107.

    Research output: Contribution to journal › Article

  29. Published

    Accelerating rejection-based simulation of biochemical reactions with bounded acceptance probability

    Thanh, V. H., Priami, C. & Zunino, R., 2016, In : Journal of Chemical Physics. 144, 22, 224108.

    Research output: Contribution to journal › Article

  30. 2015
  31. Published

    A model study of assisted adiabatic transfer of population in the presence of collisional dephasing

    Masuda, S. & Rice, S. A., 2015, In : Journal of Chemical Physics. 142, hyphen

    Research output: Contribution to journal › Article

  32. Published

    Computation of shear viscosity of colloidal suspensions by SRD-MD Ala-Nissila, T.

    Laganapan, AMK., Videcoq, A., Bienia, M., Ala-Nissila, T., Bochicchio, D. & Ferrando, R., 2015, In : Journal of Chemical Physics. 142, 14, p. 1-8 144101.

    Research output: Contribution to journal › Article

  33. Published

    Enhancing conductivity of metallic carbon nanotube networks by transition metal adsorption

    Ketolainen, T., Havu, V. & Puska, M., 2015, In : Journal of Chemical Physics. 142, 5, p. 1-9 9 p., 054705.

    Research output: Contribution to journal › Article

  34. Published

    Model-free estimation of the effective correlation time for C-H bond reorientation in amphiphilic bilayers: 1H-13C solid-state NMR and MD simulations

    Ferreira, T. M., Ollila, O. H. S., Pigliapochi, R., Dabkowska, A. P. & Topgaard, D., 2015, In : Journal of Chemical Physics. 142, 044905, 044905.

    Research output: Contribution to journal › Article

  35. Published

    Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets

    Rossi, T. P., Lehtola, S., Sakko, A., Puska, M. J. & Nieminen, R. M., 2015, In : Journal of Chemical Physics. 142, 9, p. 1-9 9 p., 094114.

    Research output: Contribution to journal › Article

  36. Published

    On the rejection-based algorithm for simulation and analysis of large-scale reaction networks

    Thanh, V. H., Zunino, R. & Priami, C., 2015, In : Journal of Chemical Physics. 142, 24

    Research output: Contribution to journal › Article

  37. Published

    Phosphatidylcholine reverse micelles on the wrong track in molecular dynamics simulations of phospholipids in an organic solvent

    Vierros, S. & Sammalkorpi, M., 2015, In : Journal of Chemical Physics. 142, 9

    Research output: Contribution to journal › Article

  38. Published

    Simulation of biochemical reactions with time-dependent rates by the rejection-based algorithm

    Thanh, V. H. & Priami, C., 2015, In : Journal of Chemical Physics. 143, 5

    Research output: Contribution to journal › Article

  39. Published

    Theory of polymer translocation through a flickering nanopore under an alternating driving force

    Sarabadani, J., Ikonen, T. & Ala-Nissila, T., 2015, In : Journal of Chemical Physics. 143, 1, p. 1-10 074905.

    Research output: Contribution to journal › Article

  40. Published

    Transition State Theory Approach to Polymer Escape from a One Dimensional Potential Well

    Mökkönen, H., Ikonen, T., Ala-Nissila, T. & Jonsson, H., 2015, In : Journal of Chemical Physics. 142, p. 1-8 224906.

    Research output: Contribution to journal › Article

  41. 2014
  42. Published

    Molecular reordering processes on ice (0001) surfaces from long timescale simulations

    Pedersen, A., Wikfeldt, K. T., Karssemeijer, L., Cuppen, H. & Jónsson, H., 21 Dec 2014, In : Journal of Chemical Physics. 141, 23, p. 1-11 234706.

    Research output: Contribution to journal › Article

  43. Published

    Structure and dynamics in liquid bismuth and Bin clusters: A density functional study

    Akola, J., Atodiresei, N., Kalikka, J., Larrucea, J. & Jones, R. O., 21 Nov 2014, In : Journal of Chemical Physics. 141, 19, 10 p., 194503.

    Research output: Contribution to journal › Article

  44. Published

    Towards numerically accurate many-body perturbation theory: Short-range correlation effects

    Gulans, A., 28 Oct 2014, In : Journal of Chemical Physics. 141, 16, 7 p., 164127.

    Research output: Contribution to journal › Article

  45. Published

    Evidence of scaling in the high pressure phonon dispersion relations of some elemental solids

    Srivastava, D., Waghmare, U. V. & Sarkar, S. K., 28 Jul 2014, In : Journal of Chemical Physics. 141, 4, 044714.

    Research output: Contribution to journal › Article

  46. Published

    Driven polymer transport through a periodically patterned channel

    Ikonen, T., 21 Jun 2014, In : Journal of Chemical Physics. 140, 23, p. 1-8 234906.

    Research output: Contribution to journal › Article

  47. Published

    Improved initial guess for minimum energy path calculations

    Smidstrup, S., Pedersen, A., Stokbro, K. & Jónsson, H., 7 Jun 2014, In : Journal of Chemical Physics. 140, 21, p. 1-6 214106.

    Research output: Contribution to journal › Article

  48. Published

    Efficient rejection-based simulation of biochemical reactions with stochastic noise and delays

    Thanh, V. H., Priami, C. & Zunino, R., 2014, In : Journal of Chemical Physics. 141, 13

    Research output: Contribution to journal › Article

  49. Published

    Electrostatic correlations on the ionic selectivity of cylindrical membrane nanopores

    Buyukdagli, S. & Ala-Nissilä, T., 2014, In : Journal of Chemical Physics. 140, p. 1-13 064701.

    Research output: Contribution to journal › Article

  50. Published

    Iso-Flux Tension Propagation Theory of Driven Polymer Translocation: The Role of Initial Configurations

    Sarabadani, J., Ikonen, T. & Ala-Nissila, T., 2014, In : Journal of Chemical Physics. 141, p. 1-9 214907.

    Research output: Contribution to journal › Article

  51. Published

    Orbital-free density functional theory implementation with the projector augmented-wave method

    Lehtomäki, J., Makkonen, I., Caro, M. A., Harju, A. & Lopez-Acevedo, O., 2014, In : Journal of Chemical Physics. 141

    Research output: Contribution to journal › Article

  52. Published

    Polymer escape from a confining potential

    Mökkönen, H., Ikonen, T., Jonsson, H. & Ala-Nissilä, T., 2014, In : Journal of Chemical Physics. 140, 5, p. 1-7 054907.

    Research output: Contribution to journal › Article

  53. Published

    Structure and dynamics of polymer melt confined between two solid surfaces: A molecular dynamics study

    Sarabadani, J., Milchev, A. & Vilgis, T. A., 2014, In : Journal of Chemical Physics. 141, 044907, 044907.

    Research output: Contribution to journal › Article

  54. Published

    Testing several recent van der Waals density functionals for layered structures

    Björkman, T., 2014, In : Journal of Chemical Physics. 141

    Research output: Contribution to journal › Article

  55. 2013
  56. Published

    CO dissociation on iron nanoparticles: Size and geometry effects

    Melander, M., Latsa, V. & Laasonen, K., 28 Oct 2013, In : Journal of Chemical Physics. 139, 16, p. 1-9 9 p., 164320.

    Research output: Contribution to journal › Article

  57. Published

    Phase separation of binary nonadditive hard sphere fluid mixture confined in random porous media

    Chen, W., 21 Oct 2013, In : Journal of Chemical Physics. 139, 15, 154712.

    Research output: Contribution to journal › Article

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