Search results
- 1.0556631 - MBÚ 2023 RIV CH eng J - Journal Article
Kari, N. - Zannotti, M. - Giovannetti, R. - Řeha, David - Minofar, Babak - Abliz, S. - Yimit, A.
Metallic Effects on p-Hydroxyphenyl Porphyrin Thin-Film-Based Planar Optical Waveguide Gas Sensor: Experimental and Computational Studies.
Nanomaterials. Roč. 12, č. 6 (2022), č. článku 944. E-ISSN 2079-4991
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388971
Keywords : molecular-dynamics * initial configurations * optoelectronic nose * identification * transition * package * gromacs * arrays * planar optical waveguide * nitrogen dioxide gas sensor * porphyrin complex * molecular dynamic simulations * quantum mechanical calculation
OECD category: Biophysics
Impact factor: 5.3, year: 2022
Method of publishing: Open access
https://www.mdpi.com/2079-4991/12/6/944
Permanent Link: http://hdl.handle.net/11104/0331294 - 2.0484106 - ÚOCHB 2018 DE eng A - Abstract
Baerenwald, R. - Ferreira, T. M. - Ollila, O. H. Samuli - Saalwaechter, K.
Solid state NMR investigations and MD simulations of triblock copolymers in lipid bilayers.
European Biophysics Journal With Biophysics Letters. Roč. 46, Suppl 1 (2017), S117. ISSN 0175-7571. E-ISSN 1432-1017.
[IUPAB congress /19./ and EBSA congress /11./. 16.07.2017-20.07.2017, Edinburgh]
Institutional support: RVO:61388963
Keywords : solid state NMR * molecular dynamic simulations
Subject RIV: BO - Biophysics
Permanent Link: http://hdl.handle.net/11104/0279548 - 3.0472732 - ÚCHP 2017 RIV US eng J - Journal Article
Vlček, L. - Uhlík, F. - Moučka, F. - Nezbeda, Ivo - Chialvo, L.
Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry.
Journal of Physical Chemistry A. Roč. 119, č. 3 (2015), s. 488-500. ISSN 1089-5639. E-ISSN 1520-5215
Institutional support: RVO:67985858
Keywords : monte-carlo simulations * molecular-dynamic simulations * classical drude oscillators
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.883, year: 2015
Permanent Link: http://hdl.handle.net/11104/0269970 - 4.0472724 - ÚCHP 2020 RIV US eng J - Journal Article
Moučka, F. - Nezbeda, Ivo - Smith, W.R.
Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.
Journal of Chemical Theory and Computation. Roč. 11, č. 4 (2015), s. 1756-1764. ISSN 1549-9618. E-ISSN 1549-9626
Grant - others:NSERC(CA) OGP1041
Institutional support: RVO:67985858
Keywords : monte-carlo simulations * molecular-dynamic simulations * free-energy
OECD category: Physical chemistry
Impact factor: 5.301, year: 2015
Method of publishing: Limited access
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00018
Permanent Link: http://hdl.handle.net/11104/0269952 - 5.0472716 - ÚCHP 2017 RIV US eng J - Journal Article
Chialvo, A.A. - Moučka, F. - Chialvo, L. - Nezbeda, Ivo
Vapor-Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization.
Journal of Physical Chemistry B. Roč. 119, č. 15 (2015), s. 5010-5019. ISSN 1520-6106. E-ISSN 1520-5207
Grant - others:USDE(US) DE-AC05-00OR22725
Institutional support: RVO:67985858
Keywords : monte-carlo simulations * molecular-dynamic simulations * classical drude oscillators
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.187, year: 2015
Permanent Link: http://hdl.handle.net/11104/0269946 - 6.0387730 - ÚFM 2013 RIV GB eng J - Journal Article
Pfetzing-Micklich, J. - Somsen, Ch. - Dlouhý, Antonín - Begau, Ch. - Hartmaier, A. - Wagner, M. F. X. - Eggeler, G.
On the crystallographic anisotropy of nanoindentation in pseudoelastic NiTi.
Acta Materialia. Roč. 61, JAN (2013), s. 602-616. ISSN 1359-6454. E-ISSN 1873-2453
R&D Projects: GA ČR GA106/09/1913
Institutional research plan: CEZ:AV0Z20410507
Keywords : NiTi * NiAl * Nanoindentation * Pseudoelasticity * Molecular dynamic simulations
Subject RIV: JG - Metallurgy
Impact factor: 3.940, year: 2013
Permanent Link: http://hdl.handle.net/11104/0216689 - 7.0376703 - ÚT 2013 RIV NL eng J - Journal Article
Uhnáková, Alena - Pokluda, J. - Machová, Anna - Hora, Petr
3D atomistic simulation of fatigue behavior of a ductile crack in bcc iron loaded in mode II.
Computational Materials Science. Roč. 61, AUG 2012 (2012), s. 12-19. ISSN 0927-0256. E-ISSN 1879-0801
R&D Projects: GA ČR(CZ) GAP108/10/0698
Institutional research plan: CEZ:AV0Z20760514
Keywords : fatigue * mode II * bcc iron * molecular dynamic simulations
Subject RIV: JG - Metallurgy
Impact factor: 1.878, year: 2012
http://www.sciencedirect.com/science/article/pii/S0927025612001929
Permanent Link: http://hdl.handle.net/11104/0209038 - 8.0363795 - ÚT 2012 RIV GB eng J - Journal Article
Uhnáková, Alena - Pokluda, J. - Machová, Anna - Hora, Petr
3D atomistic simulation of fatigue behaviour of cracked single crystal of bcc iron loaded in mode III.
International Journal of Fatigue. Roč. 33, č. 12 (2011), s. 1564-1573. ISSN 0142-1123. E-ISSN 1879-3452
R&D Projects: GA ČR(CZ) GAP108/10/0698
Institutional research plan: CEZ:AV0Z20760514
Keywords : fatigue * mode III * bcc iron * molecular dynamic simulations
Subject RIV: JG - Metallurgy
Impact factor: 1.546, year: 2011
http://www.sciencedirect.com/science/article/pii/S0142112311001708
Permanent Link: http://hdl.handle.net/11104/0199456 - 9.0346803 - ÚACH 2011 RIV US eng J - Journal Article
Káfuňková, Eva - Taviot-Guého, Ch. - Bezdička, Petr - Klementová, Mariana - Kovář, P. - Kubát, Pavel - Mosinger, Jiří - Pospíšil, M. - Lang, Kamil
Porphyrins intercalated in Zn/Al and Mg/Al layered double hydroxides: properties and structural arrangement.
Chemistry of Materials. Roč. 22, č. 8 (2010), s. 2481-2490. ISSN 0897-4756. E-ISSN 1520-5002
R&D Projects: GA ČR GA203/07/1424; GA ČR GAP207/10/1447
Institutional research plan: CEZ:AV0Z40320502; CEZ:AV0Z40400503
Keywords : hydrotalcite-like compounds * molecular-dynamic simulations * photophysical properties
Subject RIV: CA - Inorganic Chemistry
Impact factor: 6.400, year: 2010
Permanent Link: http://hdl.handle.net/11104/0187729 - 10.0320430 - ÚOCHB 2009 US eng J - Journal Article
Chocholoušová, Jana - Feig, M.
Balancing an accurate representation of the molecular surface in generalized Born formalisms with integrator stability in molecular dynamics simulations.
[Vyvažování přesné reprezentace molekulárního povrchu v Bornových metodách se stabilitou integrátoru v simulacích molekulární dynamiky.]
Journal of Computational Chemistry. Roč. 27, č. 6 (2006), s. 719-729. ISSN 0192-8651. E-ISSN 1096-987X
Keywords : molecular surface * generalized Born formalisms * molecular dynamic simulations
Subject RIV: CC - Organic Chemistry
Impact factor: 4.893, year: 2006
Permanent Link: http://hdl.handle.net/11104/0169316