Zobrazeno 1 - 10
of 73
pro vyhledávání: '"Paweł Sałek"'
Publikováno v:
SoftwareX, Vol 7, Iss , Pp 107-111 (2018)
Ergo is a C++ program for all-electron Hartree–Fock and Kohn–Sham density functional theory electronic structure calculations using Gaussian basis sets. The program uses algorithms for which the computational cost increases linearly with system s
Externí odkaz:
https://doaj.org/article/bf8f9c958e0a44849fd9b36ebb488b86
Publikováno v:
Recent Advances in Systems, Control and Information Technology ISBN: 9783319489223
This paper presents a design concept of soft flexible gripper dedicated for delicate objects manipulation. Traditional grippers are composed of rigid components and consist of finite number of discrete joints. The more joints they have the better the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4d78587dd53ba5a8e9cef55f09f64035
https://doi.org/10.1007/978-3-319-48923-0_40
https://doi.org/10.1007/978-3-319-48923-0_40
Autor:
Trygve Helgaker, Kasper Hald, Sonja Coriani, Andrea Ligabue, Christof Hättig, Stefan Knecht, Jógvan Magnus Haugaard Olsen, Keld L. Bak, Paweł Sałek, Heike Fliegl, Marcin Ziółkowski, Andreas J. Thorvaldsen, Alf C. Hennum, Kurt V. Mikkelsen, Stephan P. A. Sauer, Brannislav Jansik, Alfredo Sánchez de Merás, Johanna Kauczor, Luca Frediani, Sheela Kirpekar, Jacob Kongsted, Asger Halkier, Arnfinn Hykkerud Steindal, Jeppe Olsen, Zilvinas Rinkevicius, Maria Francesca Iozzi, Vladimir V. Rybkin, Thomas Bondo Pedersen, Vebjørn Bakken, David P. Tew, Stine Høst, Juan Ignacio Melo, Ola B. Lutnæs, Patrick Ettenhuber, Hans Ågren, Celestino Angeli, Eirik Hjertenæs, Patrick Norman, Wim Klopper, Filip Pawłowski, Christian Neiss, Ove Christiansen, Kenneth Ruud, Thomas Enevoldsen, Linus Boman, Christian B. Nielsen, David J. D. Wilson, Kristian O. Sylvester-Hvid, Mark A. Watson, Kestutis Aidas, Pål Dahle, Martin J. Packer, Erik I. Tellgren, Torgeir A. Ruden, Hinne Hettema, Henrik Koch, Lara Ferrighi, Trond Saue, Radovan Bast, Thomas Kjærgaard, Erik K. Dalskov, Andrew M. Teale, Kristian Sneskov, Lea Thøgersen, Renzo Cimiraglia, Olav Vahtras, Claire C. M. Samson, Dan Jonsson, Andreas Krapp, Rika Kobayashi, Hans-Jørgen Aa. Jensen, Bernd Schimmelpfennig, Janus J. Eriksen, Rolf H. Myhre, Ida-Marie Høyvik, Kasper Kristensen, Peter R. Taylor, Ulf Ekström, Patricio Federico Provasi, Poul Jørgensen, Simen Reine, Hanne Heiberg, Anders Osted, Berta Fernández
Publikováno v:
Wiley Interdisciplinary Reviews: Computational Molecular Science. 4:269-284
Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, confi ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ed0292d7905a323a530145bc1195ce73
https://doi.org/10.1002/wcms.1172
https://doi.org/10.1002/wcms.1172
Zagrożenia lasu oraz jego funkcji przyczyny – przyczyny, konsekwencje i szanse dla gospodarki leśnej
Autor:
Bodzenta, Magdalena, Figaj, Monika, Michalski, Artur, Paweł Sałek, Tomaszewski, Konrad, Larsen, Jørgen Bo, Lorenc, Halina, Skrzecz, Iwona, Perlińska, Aldona, Kurek, Tomasz, Todys, Jacek, Pazdrowski, Witold, Szymański, Marek, Gawęda, Piotr, Mokrzycki, Tomasz, Bruchwald, Arkadiusz, Dmyterko, Elżbieta, Kulakowski, Dominik, Sukovata, Lidia, Grodzki, Wojciech, Guzik, Grzegorz, Solarz, Wojciech, Sierota, Zbigniew, Nowik, Katarzyna, Szczygieł, Ryszard, Kundzewicz, Zbigniew W., Bastrup-Birk, Annemarie, Sanders, Tanja G.M., Seidling, Walter, Lech, Paweł, Dróżdż, Paulina, Hildebrand, Robert, Kasprowicz, Hanna, Kowalska, Anna, Małachowska, Jadwiga, Solon, Jerzy, Wawrzoniak, Jerzy, Wiech, Katarzyna, Wójcik, Józef, Brzeziecki, Bogdan, Holecy, Jan, Oesten, Gerhard, Adamowicz, Krzysztof, Michalski, Krzysztof, Szabla, Kazimierz, Skorupski, Maciej, Sobalak, Tomasz
Dominacja użytkowej funkcji lasu podporządkowanej produkcji drewna utrzymała się w Europie do końca XIX w. Największe jej nasilenie miało miejsce w dwóch okresach. Pierwszy z nich był reakcją na nienotowany wcześniej wzrost popytu na drewn
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::632421539191414d123e81d3d066493a
Publikováno v:
Challenges in Automation, Robotics and Measurement Techniques ISBN: 9783319293561
AUTOMATION
AUTOMATION
The aim of this paper is to present the concept development and demonstrator of a remotely controlled tyre puncturing device in the context of vehicle stopping and the EU 7th Framework Programme AEROCEPTOR project objectives. First, the general probl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::084879be2867e6ba2c1f8edad0f6f495
https://doi.org/10.1007/978-3-319-29357-8_47
https://doi.org/10.1007/978-3-319-29357-8_47
Publikováno v:
Journal of chemical theory and computation. 2(4)
This work presents a systematic investigation of the performance of broken symmetry density functional theory for the evaluation of Heisenberg exchange constants. We study dinuclear Mn(IV)-Mn(IV) complexes with bis(μ-oxo), bis(μ-oxo)(μ-carboxylato
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d272206f3cd1c1e9b263e25a451c314
https://pubmed.ncbi.nlm.nih.gov/26633057
https://pubmed.ncbi.nlm.nih.gov/26633057
Publikováno v:
Journal of Chemical Theory and Computation. 7:340-350
We present a complete linear scaling method for hybrid Kohn-Sham density functional theory electronic structure calculations and demonstrate its performance. Particular attention is given to the linear scaling computation of the Kohn-Sham exchange-co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e881fffc3ff7b871ea600064fb76c5e2
https://doi.org/10.1021/ct100611z
https://doi.org/10.1021/ct100611z
Publikováno v:
Journal of Chemical Theory and Computation. 5:1997-2020
A Lagrangian approach has been used to derive gauge-origin independent expressions for two properties that rationalize magneto-optical activity, namely the Verdet constant V(ω) of the Faraday effect and the ℬ term of magnetic circular dichroism. T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b738f5500419403149a5fe843d21f045
https://doi.org/10.1021/ct9001625
https://doi.org/10.1021/ct9001625
Publikováno v:
Chemical Physics Letters. 476:147-150
We attempt to explain a puzzling long-tailed peak shape of the X-ray absorption spectrum of the oxygen molecule in the energy region around 539 eV taking into account the Rydberg-valence and vibron ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0816b833d745bdbf122bbf76b3f85f20
https://doi.org/10.1016/j.cplett.2009.06.016
https://doi.org/10.1016/j.cplett.2009.06.016
Publikováno v:
Journal of Chemical Theory and Computation. 5:80-85
We present a method to compute Coulomb and exchange matrices with predetermined accuracy as measured by a matrix norm. The computation of these matrices is fundamental in Hartree-Fock and Kohn-Sham electronic structure calculations. We show numerical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9383c31132f13c9e2100297fc619543c
https://doi.org/10.1021/ct8002145
https://doi.org/10.1021/ct8002145