Journal of Chemical Physics
Research outputs
- 2019
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 2018
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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, 6Research output: Contribution to journal › Article › Scientific › peer-review
- 2017
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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, 8Research output: Contribution to journal › Article › Scientific › peer-review
- 2016
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 2015
- 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, hyphenResearch output: Contribution to journal › Article › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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, 24Research output: Contribution to journal › Article › Scientific › peer-review
- 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, 9Research output: Contribution to journal › Article › Scientific › peer-review
- 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, 5Research output: Contribution to journal › Article › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 2014
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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, 13Research output: Contribution to journal › Article › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- 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. 141Research output: Contribution to journal › Article › Scientific › peer-review
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- Published
Testing several recent van der Waals density functionals for layered structures
Björkman, T., 2014, In : Journal of Chemical Physics. 141Research output: Contribution to journal › Article › Scientific › peer-review
- 2013
- 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 › Scientific › peer-review
- 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 › Scientific › peer-review
- Published
Bcc crystal-fluid interfacial free energy in Yukawa systems
Heinonen, V., Mijailović, A., Achim, C. V., Ala-Nissilä, T., Rozas, R. E., Horbach, J. & Löwen, H., 28 Jan 2013, In : Journal of Chemical Physics. 138, 4, p. 1-8 044705.Research output: Contribution to journal › Article › Scientific › peer-review
- Published
Alteration of gas phase ion polarizabilities upon hydration in high dielectric liquids
Buyukdagli, S. & Ala-Nissilä, T., 2013, In : Journal of Chemical Physics. 139, 4, p. 1-11 044907.Research output: Contribution to journal › Article › Scientific › peer-review
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