Search results
- 1.0359349 - ÚOCHB 2012 RIV CZ eng J - Journal Article
Černušák, I. - Federič, J. - Jungwirth, Pavel - Uhlár, M.
Effects of micro-hydration in proton transfer from H2S.NO+ complex to water: ab initio and molecular dynamics study.
Collection of Czechoslovak Chemical Communications. Roč. 76, č. 5 (2011), s. 585-603. ISSN 0010-0765
R&D Projects: GA MŠMT LC512
Grant - others:NSF(US) CHE0431312
Institutional research plan: CEZ:AV0Z40550506
Keywords : proton transfer * water clusters * ab initio molecular dynamics.
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.283, year: 2011
Permanent Link: http://hdl.handle.net/11104/0197149 - 2.0342943 - ÚOCHB 2011 RIV GB eng J - Journal Article
Szöri, Milan - Jedlovszky, P. - Roeselová, Martina
Water adsorption on hydrophilic and hydrophobic self-assembled monolayers as proxies for atmospheric surfaces. A grand canonical Monte Carlo simulation study.
Physical Chemistry Chemical Physics. Roč. 12, č. 18 (2010), s. 4604-4616. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC512; GA MŠMT ME09064
Grant - others:NSF(US) CHE0431312; NSF(US) CHE0909227
Institutional research plan: CEZ:AV0Z40550506
Keywords : wetting * water vapor deposition * adsorption isotherms
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.454, year: 2010
Permanent Link: http://hdl.handle.net/11104/0185544 - 3.0315652 - ÚOCHB 2009 RIV US eng J - Journal Article
Ghosal, S. - Brown, M. A. - Bluhm, H. - Krisch, M. J. - Salmeron, M. - Jungwirth, Pavel - Hemminger, J. C.
Ion partitioning at the liquid/vapor interface of a multicomponent alkali halide solution: A model for aqueous sea salt aerosols.
[Rozložení iontů na rozhraní kapalina/pára v multikomponentním roztoku alkalických halidů: Model pro kapalné aerosoly mořské soli.]
Journal of Physical Chemistry A. Roč. 112, č. 48 (2008), s. 12378-12384. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/07/1006; GA MŠMT LC512
Grant - others:NSF(US) CHE0431312
Institutional research plan: CEZ:AV0Z40550506
Keywords : photoelectron spectroscopy * molecular dynamics * water surface * alkali halides
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.871, year: 2008
Permanent Link: http://hdl.handle.net/11104/0004886 - 4.0311367 - ÚOCHB 2009 RIV NL eng J - Journal Article
Mahiuddin, S. - Minofar, Babak - Borah, J. M. - Das, M. R. - Jungwirth, Pavel
Propensities of oxalic, citric, succinic, and maleic acids for the aqueous solution/vapour interface: Surface tension measurements and molecular dynamics simulations.
[Výskyt oxalové, citronové, sukcinové a maleové kyseliny na rozhraní voda/vzduch: měření povrchového napětí a simulace molekulové dynamiky.]
Chemical Physics Letters. Roč. 462, 4/6 (2008), s. 217-221. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA MŠMT LC512; GA ČR(CZ) GD203/05/H001
Grant - others:NSF(US) CHE0431312
Institutional research plan: CEZ:AV0Z40550506
Keywords : carboxylic acids * molecular dynamics * ab initio calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.169, year: 2008
Permanent Link: http://hdl.handle.net/11104/0004729 - 5.0309424 - ÚOCHB 2009 RIV US eng J - Journal Article
Vácha, Robert - Cwiklik, Lukasz - Řezáč, Jan - Hobza, Pavel - Jungwirth, Pavel - Valsaraj, K. - Bahr, S. - Kempter, V.
Adsorption of aromatic hydrocarbons and ozone at environmental aqueous surfaces.
[Adsorpce aromatických uhlovodíků a ozonu na environmentálních vodních površích.]
Journal of Physical Chemistry A. Roč. 112, č. 22 (2008), s. 4942-4950. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT LC512; GA ČR(CZ) GD203/05/H001
Grant - others:NSF(US) CHE0431312; NSF(US) ATM0355291
Institutional research plan: CEZ:AV0Z40550506
Keywords : molecular dynamics * PAH * ozone
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.871, year: 2008
Permanent Link: http://hdl.handle.net/11104/0004659 - 6.0306572 - ÚOCHB 2008 RIV US eng J - Journal Article
Jungwirth, Pavel - Winter, B.
Ions at aqueous interfaces: From water surface to hydrated proteins.
[Ionty na vodných rozhraních: od povrchu vody po hydratované proteiny.]
Annual Review of Physical Chemistry. Roč. 59, č. 1 (2008), s. 343-366. ISSN 0066-426X. E-ISSN 1545-1593
R&D Projects: GA AV ČR IAA400400503
Grant - others:NSF(US) CHE0431312
Institutional research plan: CEZ:AV0Z40550506
Keywords : air/water interface * ion specificity * protein surface
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 14.688, year: 2008
Permanent Link: http://hdl.handle.net/11104/0159556 - 7.0085392 - ÚOCHB 2008 RIV GB eng J - Journal Article
Vácha, Robert - Buch, V. - Milet, A. - Devlin, J. P. - Jungwirth, Pavel
Autoionization at the surface of neat water: is the top layer pH neutral, basic, or acidic?
[Autoionizace na povrchu čisté vody: je povrchová vrstva pH neutrální, zásaditá nebo kyselá?]
Physical Chemistry Chemical Physics. Roč. 9, č. 34 (2007), s. 4736-4747. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC512; GA MŠMT ME 644; GA ČR(CZ) GA202/06/0286; GA ČR(CZ) GD203/05/H001
Grant - others:NSF(US) CHE0431312; NSF(US) CHE0209719
Institutional research plan: CEZ:AV0Z40550506
Keywords : water surface * density functional theory * IR spectroscopy * molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.343, year: 2007
Permanent Link: http://hdl.handle.net/11104/0147927 - 8.0084034 - ÚOCHB 2008 RIV US eng J - Journal Article
Minofar, Babak - Jungwirth, Pavel - Das, M. R. - Kunz, W. - Mahiuddin, S.
Propensity of formate, acetate, benzoate, and phenolate for the aqueous solution/vapor interface: Surface tension measurements and molecular dynamics simulations.
[Formát, acetát, benzoát a fenolát na rozhraní vodný roztok/pára: Měření povrchového napětí a simulace molekulové dynamiky.]
Journal of Physical Chemistry C. Roč. 111, č. 23 (2007), s. 8242-8247. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA MŠMT LC512; GA MŠMT ME 644; GA ČR(CZ) GD203/05/H001
Grant - others:NSF(US) CHE0431312; NSF(US) CHE0209719
Institutional research plan: CEZ:AV0Z40550506
Keywords : surface tension * molecular dynamics * carboxylate ions
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0147062 - 9.0084032 - ÚOCHB 2008 RIV DE eng J - Journal Article
Cwiklik, Lukasz - Andersson, G. - Dang, L. X. - Jungwirth, Pavel
Segregation of inorganic ions at surfaces of polar nonaqueous liquids.
[Segregace anorganických iontů na površích polárních nevodných kapalin.]
ChemPhysChem. Roč. 8, č. 10 (2007), s. 1457-1463. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA MŠMT LC512; GA MŠMT ME 644
Grant - others:NSF(US) CHE0431312; NSF(US) CHE0209719
Institutional research plan: CEZ:AV0Z40550506
Keywords : surface propensity of ions * polar solvents * molecular dynamics * spectroscopy
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.502, year: 2007
Permanent Link: http://hdl.handle.net/11104/0147060 - 10.0081569 - ÚOCHB 2007 RIV US eng J - Journal Article
Buch, V. - Milet, A. - Vácha, Robert - Jungwirth, Pavel - Devlin, J. P.
Water surface is acidic.
[Povrch vody je kyselý.]
Proceedings of the National Academy of Sciences of the United States of America. Roč. 104, č. 18 (2007), s. 7342-7347. ISSN 0027-8424. E-ISSN 1091-6490
R&D Projects: GA MŠMT LC512; GA MŠMT ME 644; GA ČR(CZ) GA202/06/0286; GA ČR(CZ) GD203/05/H001
Grant - others:NSF(US) CHE0431312; NSF(US) CHE0209719
Institutional research plan: CEZ:AV0Z40550506
Keywords : density functional theory * IR spectroscopy * Molecular dynamics
Subject RIV: CC - Organic Chemistry
Impact factor: 9.598, year: 2007
Permanent Link: http://hdl.handle.net/11104/0145396