Computational Soft and Molecular Matter

Organisational unit: Research group

Research outputs

  1. 2019
  2. Published

    Ewald summation for ferroelectric perovksites with charges and dipoles

    Wang, D., Liu, J., Zhang, J., Raza, S., Chen, X. & Jia, C. L., 1 May 2019, In : Computational Materials Science. 162, p. 314-321 8 p.

    Research output: Contribution to journalReview ArticleScientificpeer-review

  3. 2018
  4. Published

    Silver-Stabilized Guanine Duplex: Structural and Optical Properties

    Chen, X., Makkonen, E., Golze, D. & Lopez-Acevedo, O., 16 Aug 2018, In : Journal of Physical Chemistry Letters. 9, 16, p. 4789-4794 6 p.

    Research output: Contribution to journalArticleScientificpeer-review

  5. Published
  6. 2017
  7. 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 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 othersJónsson, 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

    From cations to clusters: Ag plus -mediated DNA base pairings and fluorescent silver clusters

    Swasey, S., Chen, X., Karpenko, A., Copp, S., Lopez-Acevedo, O. & Gwinn, E., 2 Apr 2017, In : Abstracts of papers of the American Chemical Society. 253, 2 p.

    Research output: Contribution to journalMeeting AbstractScientificpeer-review

  10. Published

    Excitation-dependent fluorescence from atomic/molecular layer deposited sodium-uracil thin films

    Pale, V., Giedraityte, Z., Chen, X., Lopez Acevedo, O., Tittonen, I. & Karppinen, M., 2017, In : Scientific Reports. 7, p. 1-7 7 p., 6982.

    Research output: Contribution to journalArticleScientificpeer-review

  11. Published
  12. Published

    Silver-Mediated Double Helix: Structural Parameters for a Robust DNA Building Block

    Chen, X., Karpenko, A. & Lopez-Acevedo, O., 2017, In : ACS Omega. 2, 10, p. 7343-7348 6 p.

    Research output: Contribution to journalArticleScientificpeer-review

  13. 2016
  14. 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 journalArticleScientificpeer-review

  15. Published

    Density and localized states' impact on amorphous carbon electron transport mechanisms

    Caicedo-Dávila, S., Lopez-Acevedo, O., Velasco-Medina, J. & Avila, A., 7 Dec 2016, In : Journal of Applied Physics. 120, 21, p. 1-9 214303.

    Research output: Contribution to journalArticleScientificpeer-review

  16. Published

    Three-Dimensional Uracil Network with Sodium as a Linker

    Giedraityte, Z., Lopez-Acevedo, O., Espinosa Leal, L. A., Pale, V., Sainio, J., Tripathi, T. S. & Karppinen, M., 24 Nov 2016, In : Journal of Physical Chemistry C. 120, 46, p. 26342-26349 8 p.

    Research output: Contribution to journalArticleScientificpeer-review

  17. Published

    Structural morphology of carbon nanofibers grown on different substrates

    Sainio, S., Jiang, H., Caro, M. A., Koehne, J., Lopez-Acevedo, O., Koskinen, J., Meyyappan, M. & Laurila, T., 2016, In : Carbon. 98, 12, p. 343-351

    Research output: Contribution to journalArticleScientificpeer-review

  18. 2015
  19. Published

    Piezoelectric coefficients and spontaneous polarization of ScAlN

    Caro, M., Zhang, S., Riekkinen, T., Ylilammi, M., Moram, M. A., Lopez-Acevedo, O., Molarius, J. & Laurila, T., 24 Jun 2015, In : Journal of physics: Condensed matter. 27, 24, 245901.

    Research output: Contribution to journalArticleScientificpeer-review

  20. Published

    Optical spectra of the special Au144 gold-cluster compounds: Sensitivity to structure and symmetry

    Weissker, H-C., Lopez-Acevedo, O., Whetten, R. L. & López Lozano, X., 21 May 2015, In : Journal of Physical Chemistry C. 119, 20, p. 11250-11259 10 p.

    Research output: Contribution to journalArticleScientificpeer-review

  21. Published

    Carbon nanotube (CNT) forest grown on diamond-like carbon (DLC) thin films significantly improves electrochemical sensitivity and selectivity towards dopamine

    Sainio, S., Palomäki, T., Rhode, S., Kauppila, M., Lahtinen, J., Pitkänen, O., Selkälä, T., Toth, G., Kordas, K., Moram, M. & 2 othersKoskinen, J. & Laurila, T., May 2015, In : Sensors and Actuators B: Chemical. 211, p. 177-186 10 p.

    Research output: Contribution to journalArticleScientificpeer-review

  22. Published

    The impact of surface roughness on scattering by realistically shaped wavelength-scale dust particles

    Kemppinen, O., Nousiainen, T. & Lindqvist, H., 1 Jan 2015, In : Journal of Quantitative Spectroscopy and Radiative Transfer. 150, p. 55-67 13 p.

    Research output: Contribution to journalArticleScientificpeer-review

  23. Published

    Atomistic analysis of the impact of alloy and well-width fluctuations on the electronic and optical properties of InGaN/GaN quantum wells

    Schulz, S., Caro, M. A., Coughlan, C. & "O'Reilly", E. P., 2015, In : Physical Review B. 91, 3, p. 1-12 035439.

    Research output: Contribution to journalArticleScientificpeer-review

  24. Published

    CO oxidation catalyzed by neutral and anionic Cu20 clusters: relationship between charge and activity

    Ma, L., Melander, M., Laasonen, K. & Akola, J., 2015, In : Physical Chemistry Chemical Physics. 17, 10, p. 7067-7076 10 p.

    Research output: Contribution to journalArticleScientificpeer-review

  25. Published

    Energy band alignment and electronic states of amorphous carbon surfaces in vacuo and in aqueous environment

    Caro, M. A., Määttä, J., Lopez-Acevedo, O. & Laurila, T., 2015, In : Journal of Applied Physics. 117, 3, p. 034502

    Research output: Contribution to journalArticleScientificpeer-review

  26. Published

    On the interaction between gold and silver metal atoms and DNA/RNA nucleobases - A comprehensive computational study of ground state properties

    Espinosa Leal, L. & Lopez-Acevedo, O., 2015, In : NANOTECHNOLOGY REVIEWS. 4, 2, p. 173-191

    Research output: Contribution to journalArticleScientificpeer-review

  27. Published

    Silver (I) as DNA glue: Ag+- mediated guanine pairing revealed by removing Watson-Crick constraints

    Swasey, S. M., Espinosa Leal, L., Lopez Acevedo, O., Pavlovich, J. & Gwinn, E. G., 2015, In : Scientific Reports. 5, p. 1-9 9 p., 10163.

    Research output: Contribution to journalArticleScientificpeer-review

  28. Published

    Structural, electronic, and optical properties of m-plane InGaN/GaN quantum wells: Insights from experiment and atomistic theory

    Schulz, S., Tanner, D. P., O'Reilly, E. P., Caro, M. A., Martin, T. L., Bagot, P. A. J., Moody, M. P., Tang, F., Griffiths, J. T., Oehler, F. & 6 othersKappers, M. J., Oliver, R. A., Humphreys, C. J., Sutherland, D., Davies, M. J. & Dawson, P., 2015, In : Physical Review B. 92, 23, p. 1-12 235419.

    Research output: Contribution to journalArticleScientificpeer-review

  29. Published

    Ultrathin undoped tetrahedral amorphous carbon films: thickness dependence of electronic structure and implications to electrochemical behavior

    Protopopova, V. S., Wester, N., Caro, M. A., Gabdullin, P. G., Palomäki, T., Laurila, T. & Koskinen, J., 2015, In : Physical Chemistry Chemical Physics. 17, 14, p. 9020-9031 12 p.

    Research output: Contribution to journalArticleScientificpeer-review

  30. 2014
  31. Published

    Atomic and electronic structure of tetrahedral amorphous carbon surfaces from density functional theory: Properties and simulation strategies

    Caro, M. A., Zoubkoff, R., Lopez-Acevedo, O. & Laurila, T., Oct 2014, In : Carbon. 77, p. 1168-1182 15 p.

    Research output: Contribution to journalArticleScientificpeer-review

  32. Published

    Boron and nitrogen codoping effect on transport properties of carbon nanotubes

    Zoubkoff, R., Triozon, F., Niquet, Y-M. & Latil, S., 2014, In : Physical Review B. 90

    Research output: Contribution to journalArticleScientificpeer-review

  33. 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 journalArticleScientificpeer-review

ID: 5148797