Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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Gradients in symmetry-adapted perturbation theory

2012/05/B/ST4/00086

Keywords:

intermolecular interactions gradients perturbation theory

Descriptors:

  • ST4_15: Colloid chemistry

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Uniwersytet Śląski w Katowicach, Wydział Matematyki, Fizyki i Chemii

woj. śląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Rafał Podeszwa 

Number of co-investigators in the project: 1

Call: OPUS 3 - announced on 2012-03-15

Amount awarded: 308 800 PLN

Project start date (Y-m-d): 2013-01-29

Project end date (Y-m-d): 2016-01-28

Project duration:: 36 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Klaster obliczeniowy z połączeniem sieciowym i zasilaniem awaryjnym (118 941 PLN)
  2. Oprogramowanie klastra obliczeniowego. Kompilator Fortran/C (9 143 PLN)

Information in the final report

  • Publication in academic press/journals (5)
  1. Comment on "Communication: Benzene dimer-The free energy landscape" [J. Chem. Phys. 139, 201102 (2013)]
    Authors:
    Ad van der Avoird, Rafał Podeszwa, Bernd Ensing, and Krzysztof Szalewicz
    Academic press:
    Journal of Chemical Physics (rok: 2014, tom: 140, strony: 227101), Wydawca: American Institute of Physics
    Status:
    Published
    DOI:
    10.1063/1.4882015 - link to the publication
  2. Predictions for water clusters from a first-principles two- and three-body orce field
    Authors:
    Urszula Góra, Wojciech Cencek, Rafał Podeszwa, Ad van der Avoird, and Krzysztof Szalewicz
    Academic press:
    Journal of Chemical Physics (rok: 2014, tom: 140, strony: 194101), Wydawca: American Institute of Physics
    Status:
    Published
    DOI:
    10.1063/1.4875097 - link to the publication
  3. Report on the Sixth Blind Test of Organic Crystal-Structure Prediction Methods
    Authors:
    Anthony M. Reilly, Richard I. Cooper, Claire S. Adjiman, Saswata Bhattacharya, A. Daniel Boese, Jan Gerit Brandenburg, Peter J. Bygrave, Rita Bylsma, Josh E. Campbell, Roberto Car, David H. Case, Renu Chadha, Jason C. Cole, Katherine Cosburn, Herma M. Cuppen, Farren Curtis, Graeme M. Day, Robert A. DiStasio Jr, Alexander Dzyabchenko, Bouke P. van Eijck, Dennis M. Elking, Joost A. van den Ende, Julio C. Facelli, Marta B. Ferraro, Laszlo Fusti-Molnar, Christina-Anna Gatsiou, Thomas S. Gee, René de Gelder, Luca M. Ghiringhelli, Hitoshi Goto, Stefan Grimme, Rui Guo, Detlef W. M. Hofmann, Johannes Hoja, Rebecca K. Hylton, Luca Iuzzolino, Wojciech Jankiewicz, Daniël T. de Jong, John Kendrick, Niek J. J. de Klerk, Hsin-Yu Ko, Liudmila N. Kuleshova, Xiayue Li, Sanjaya Lohani, Frank J. J. Leusen, Albert M. Lund, Jian Lv, Yanming Ma, Noa Marom, Artëm E. Masunov, Patrick McCabe, David P. McMahon, Hugo Meekes, Michael P. Metz, Alston J. Misquitta, Sharmarke Mohamed, Bartomeu Monserrat, Richard J. Needs, Marcus A. Neumann, Jonas Nyman, Shigeaki Obata, Harald Oberhofer, Artem R. Oganov, Anita M. Orendt, Gabriel I. Pagola, Constantinos C. Pantelides, Chris J. Pickard, Rafał Podeszwa, Louise S. Price, Sarah L. Price, Angeles Pulido, Murray G. Read, Karsten Reuter, Elia Schneider, Christoph Schober, Gregory P. Shields, Pawanpreet Singh, Isaac J. Sugden, Krzysztof Szalewicz, Christopher R. Taylor, Alexandre Tkatchenko, Mark E. Tuckerman, Francesca Vacarro, Manolis Vasileiadis, Álvaro Vázquez-Mayagoitia, Leslie Vogt, Yanchao Wang, Rona E. Watson, Gilles A. de Wijs, Jack Yang, Qiang Zhu, and Colin R. Groom
    Academic press:
    Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials (rok: 2016, tom: 72, strony: 439-459), Wydawca: Wiley-Blackwell
    Status:
    Published
    DOI:
    10.1107/S2052520616007447 - link to the publication
  4. Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory
    Authors:
    Matthew R. Kennedy, Ashley R. McDonald, A. Eugene DePrince III, Micheal S. Marshall, Rafał Podeszwa, and C. David Sherrill
    Academic press:
    Journal of Chemical Physics (rok: 2014, tom: 140, strony: 121104), Wydawca: American Institute of Physics
    Status:
    Published
    DOI:
    10.1063/1.4869686 - link to the publication
  5. Localized overlap algorithm for unexpanded dispersion energies
    Authors:
    Fazle Rob, Alston J. Misquitta, Rafał Podeszwa, and Krzysztof Szalewicz
    Academic press:
    The Journal of Chemical Physics (rok: 2014, tom: 140, strony: 114304), Wydawca: American Institute of Physics
    Status:
    Published
    DOI:
    10.1063/1.4867969 - link to the publication

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