Publications:

290. Palivec, V.; Viola, C. M.; Kozak, M.; Ganderton, T. R.; Krizkova, K.; Turkenburg, J. P.; Haluskova, P.; Zakova, L.; Jiracek, J. Jungwirth, P.; Brzozowski, A.M.: Computational and Structural Evidence for Neurotransmittermediated Modulation of the Oligomeric States of Human Insulin in Storage Granules. Journal of Biological Chemistry, 292 (2017) 8342. Abstract. Pdf version.

289. Javanainen, M.; Melcrova, A.; Magarkar, A.; Jurkiewicz, P.; Hof, M.; Jungwirth, P.; Martinez-Seara, H.: Two Cations, Two Mechanisms: Interactions of Sodium and Calcium with Zwitterionic Lipid Membranes. Chemical Communications, 53 (2017) 5380. Abstract. Pdf version.

288. Pasquier, C.; Vazdar, M.; Forsman, J.; Jungwirth, P.; Lund, M.: Anomalous Protein-Protein Interactions in Multivalent Salt Solution. Journal of Physical Chemistry B, 121 (2017) 3000. Abstract. Pdf version.

287. Licari, G.; Cwiklik, L.; Jungwirth, P.; Vauthey, E.: Exploring Fluorescent Dyes at Biomimetic Interfaces with Second Harmonic Generation and Molecular Dynamics. Langmuir, 33 (2017) 3373. Abstract. Pdf version.

286. Duboue-Dijon, E.; Mason, P. E.; Fischer, H. E.; Jungwirth, P.: Changes in the Hydration Structure of Imidazole upon Protonation: Neutron Scattering and Molecular Simulations. Journal of Chemical Physics, 146 (2017) 185102. Abstract. Pdf version.

285. Pluharova, E.; Laage, D.; Jungwirth, P.: Size and Origins of Long-Range Orientational Water Correlations in Dilute Aqueous Salt Solutions. Journal of Physical Chemistry Letters, 8 (2017) 2031. Abstract. Pdf version.

284. Bilkova, E.; Pleskot, R.; Rissanen, S.; Sun, S.; Czogalla, A.; Cwiklik, L.; Rog, T.; Vattulainen, I.; Cremer, P. S.;; Jungwirth, P.; Coskun, U.: Calcium Directly Regulates Phosphatidylinositol 4,5-Bisphosphate Headgroup Conformation and Recognition. Journal of the American Chemical Society, 139 (2017) 4019. Abstract. Pdf version.

283. Okur, H. I.; Hladilkova, J.; Rembert, K. B.; Cho, Y.; Heyda, J.; Dzubiella, J.;Cremer, P. S.; Jungwirth, P.: Beyond the Hofmeister Series: Ion Specific Effects on Proteins and Their Biological Functions. Journal of Physical Chemistry B (Feature Article), 121 (2017) 1997. Abstract. Pdf version.

282. Riedlova, K.; Nekardova, M.; Kacer, P.; Syslova, K.; Vazdar, M.; Jungwirth, P.; Kudova, E.; Cwiklik, L.: Distributions of therapeutically promising neurosteroids in cellular membranes. Chemistry and Physics of Lipids, 203 (2017) 78. Abstract. Pdf version.

281. Heyda, J.; Okur, H. I.; Hladilkova, J.; Rembert, K. B.; Hunn, W.; Yang, T.; Dzubiella, J.; Jungwirth, P.; Cremer, P. S.: Guanidinium can both Cause and Prevent the Hydrophobic Collapse of Biomacromolecules. Journal of the American Chemical Society, 139 (2017) 863. Abstract. Pdf version.

280. Magarkar, A.; Jurkiewicz, P.; Allolio, Ch.; Hof, M.; Jungwirth, P.: Increased Binding of Calcium Ions at Positively Curved Phospholipid Membranes. Journal of Physical Chemistry Letters, 8 (2017) 518. Abstract. Pdf version.

279. Melcrova, A.; Pokorna, S.; Pullanchery, S.; Kohagen, M.; Jurkiewicz, P.; Hof, M.; Jungwirth, P.; Cremer, P. S.: The Complex Nature of Calcium Cation Interactions with Phospholipid Bilayers. Scientific Reports, 6 (2016) 38035. Abstract. Pdf version.

278. Mason, P.; Buttersack, T.; Bauerecker, S.; Jungwirth, P.: A Non-Exploding Alkali Metal Drop on Water: From Blue Solvated Electrons to Bursting Molten Hydroxide. Angewandte Chemie, 55 (2016) 13019. Abstract. Pdf version.

277. Robison, A. D.; Sun, S.; Poyton, M. F.; Johnson, G. A.; Pellois, J.-P.; Jungwirth, P.; Vazdar, M.; Cremer, P. S.: Polyarginine Interacts More Strongly and Cooperatively than Polylysine With Phospholipid Bilayers. Journal of Physical Chemistry B, 120 (2016) 9287. Abstract. Pdf version.

276. Melcr, J.; Bonhenry, D.; Timr, S.; Jungwirth, P.: Transmembrane Potential Modeling: Comparison between Methods of Constant Electric Field and Ion Imbalance. Journal of Chemical Theory and Computation, 12 (2016) 2418. Abstract. Pdf version.

275. Jungwirth, P.: Why Does Sodium Explode in Water (in Czech)? Chemicke listy, 110 (2016) 330. Abstract. Pdf version.

274. Pluharova, E.; Baer, M. D.; Schenter, G. K.; Jungwirth, P.; Mundy, C. J.: Dependence of the Rate of LiF Ion-Pairing on the Description of Molecular Interactions. Journal of Physical Chemistry B, 120 (2016) 1749. Abstract. Pdf version.

273. Kohagen, M.; Mason, P. E.; Jungwirth, P.: Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering. Journal of Physical Chemistry B, 120 (2016) 1454. Abstract. Pdf version.

272. Allolio, C.; Baxova, K.; Vazdar, M.; Jungwirth, P.: Guanidinium Pairing Facilitates Membrane Translocation. Journal of Physical Chemistry B, 120 (2016) 143. Abstract. Pdf version.

271. Timr. S.; Brabec, J.; Bondar, A.; Ryba, T.; Zelezny, M.; Lazar, J.; Jungwirth, P.: Nonlinear Optical Properties of Fluorescent Dyes Allow for Accurate Determination of Their Molecular Orientations in Phospholipid Membranes. Journal of Physical Chemistry B, 119 (2015) 9706. Abstract. Pdf version.

270. Pluharova, E.; Slavicek, P.; Jungwirth, P.: Modeling Photoionization of Aqueous DNA and its Components. Accounts of Chemical Research, 48 (2015) 1209. Abstract. Pdf version.

269. Hladilkova, J.; Fischer, H. E.; Jungwirth, P.; Mason, P. E.: Hydration of Hydroxyl and Amino Groups Examined by Molecular Dynamics and Neutron Scattering. Journal of Physical Chemistry B, 119 (2015) 6357. Abstract. Pdf version.

268. Karilainen, T.; Timr, S.; Vattulainen, I.; Jungwirth, P.: Oxidation of Cholesterol Does Not Alter Significantly its Uptake into High Density Lipoprotein Particles. Journal of Physical Chemistry B, 119 (2015) 4594. Abstract. Pdf version.

267. Jungwirth, P.: Biological Water or Rather Water in Biology? Journal of Physical Chemistry Letters (Viewpoint), 6 (2015) 2449. Pdf version.

266. Pleskot, R.; Cwiklik, L.; Jungwirth, P.; Zarsky, V.; Potocky, M.: Membrane targeting of the yeast exocyst complex. Biochimica et Biophysica Acta - Biomembranes, 1848 (2015) 1481. Abstract. Pdf version.

265. Kohagen, M.; Pluharova, E.; Mason, P. E.; Jungwirth, P.: Exploring Ion-Ion Interactions in Aqueous Solutions by a Combination of Molecular Dynamics and Neutron Scattering. Journal of Physical Chemistry Letters (Perspective), 6 (2015) 1563. Abstract. Pdf version.

264. Kulig, W.; Olzynska, A.; Jurkiewicz, P.; Kantola, A. M.; Komulainen, S.; Manna, M.; Pourmousa, M.; Vazdar, M.; Cwiklik, L.; Rog, T.; Khelashvili, G.; Harries, D.; Telkki, V.-V.; Hof, M.; Vattulainen, I.; Jungwirth, P.: Cholesterol under Oxidative Stress - How Lipid Membranes Sense Oxidation as Cholesterol is Being Replaced by Oxysterols. Free Radical Biology and Medicine, 84 (2015) 30. Abstract. Pdf version.

263. Mason, P.; Uhlig, F.; Vanek, V.; Buttersack, T.; Bauerecker, S.; Jungwirth, P.: Coulomb Explosion during the Early Stages of the Reaction of Alkali Metals with Water. Nature Chemistry, 7 (2015) 250. Abstract. Pdf version.

262. Kulig, W.; Jurkiewicz, P.; Olzynska, A.; Tynkkynen, J.; Javanainen, M.; Manna, M.; Rog, T.; Hof, M.; Vattulainen, I.; Jungwirth, P.: Experimental Determination and Computational Interpretation of Biophysical Properties of Lipid Bilayers enriched by Cholesteryl Hemisuccinate. Biochimica et Biophysica Acta - Biomembranes, 1848 (2015) 422. Abstract. Pdf version.

261. Pluharova, E.; Schroeder, C.; Seidel, R.; Bradforth, S. E.; Winter, B.; Faubel, M.; Slavicek, P.; Jungwirth, P.: Oxidation Half-Reaction of Aqueous Nucleosides and Nucleotides via Photoelectron Spectroscopy Augmented by Ab Initio Calculations. Journal of the American Chemical Society, 137 (2015) 201. Abstract. Pdf version.

260. Palivec, V.; Pluharova, E.; Unger, I.; Winter, B.; Jungwirth, P.: DNA Lesion Can Facilitate Base Ionization: Vertical Ionization Energies of Aqueous 8-Oxoguanine and its Nucleoside and Nucleotide. Journal of Physical Chemistry B, 118 (2014) 13833. Abstract. Pdf version.

259. Kohagen, M.; Lepsik, M.; Jungwirth, P.: Calcium Binding to Calmodulin by Molecular Dynamics with Effective Polarization. Journal of Physical Chemistry Letters, 5 (2014) 3464. Abstract. Pdf version.

258. Pokorna, S.; Jurkiewicz, P.; Vazdar, N.; Cwiklik, L.; Jungwirth, P.; Hof, M.: Does fluoride disrupt hydrogen bond network in cationic lipid bilayer? Time-dependent fluorescence shift of Laurdan and MD simulations. Journal of Chemical Physics, 141 (2014) 22D512. Abstract. Pdf version.

257. Jungwirth, P.: Ions at Biological Interfaces. Encyclopedia of Applied Electrochemistry, Springer, Berlin, 2014, p. 1131. Pdf version.

256. Stetter, F. W. S.; Cwiklik, L.; Jungwirth, P.; Hugel, T.: Single Lipid Extraction: The Anchoring Strength of Cholesterol in Liquid- Ordered and Liquid-Disordered Phases. Biophysical Journal, 107 (2014) 1167. Abstract. Pdf version.

255. Mladkova, J.; Hladilkova, J.; Diamond, C. E.; Tryon, K.; Yamada, K.; Garrow, T. A.; Jungwirth, P.; Koutmos, M.; Jiracek, J.: Specific Potassium Ion Interactions Facilitate Homocysteine Binding to Betainehomocysteine S-Methyltransferase. Proteins: Structure, Function, and Bioinformatics, 82 (2014) 2552. Abstract. Pdf version.

254. Pluharova, E.; Baer, M. D.; Mundy, C. J.; Schmidt, B.; Jungwirth, P.: Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics. Journal of Physical Chemistry Letters, 5 (2014) 2235. Abstract. Pdf version.

253. Savolainen, J.; Uhlig, F.; Ahmed, S.; Hamm, P.; Jungwirth, P.: Direct Observation of the Collapse of the Delocalized Excess Electron in Water. Nature Chemistry, 6 (2014) 697. Abstract. Pdf version.

252. Werner, J.; Wernersson, E.; Ekholm, V.; Ottosson, N.; Ohrwall, G.; Heyda, J.; Persson, I.; Soderstrom, J.; Jungwirth, P.; Bjorneholm, O.: The Surface Behavior of Hydrated Guanidinium and Ammonium Ions: A Comparative Study by Photoelectron Spectroscopy and Molecular Dynamics. Journal of Physical Chemistry B, 118 (2014) 7119. Abstract. Pdf version.

251. Jungwirth, P.: Molecules and Ions in Motion: Computer Simulations of Biochemical and Biophysical Processes (in Czech). Chemicke listy, 108 (2014) 278. Abstract. Pdf version.

250. Kohagen, M.; Mason, P. M.; Jungwirth, P.: Accurate Description of Calcium Solvation in Concentrated Aqueous Solutions. Journal of Physical Chemistry B, 118 (2014) 7902. Abstract. Pdf version.

249. Cremer, P. S.; Jungwirth, P.: Beyond Hofmeister (Commentary). Nature Chemistry, 6 (2014) 261. Abstract. Pdf version.

248. Uhlig, F.; Herbert, J. M.; Coons, M. P.; Jungwirth, P.: Optical Spectroscopy of the Bulk and Interfacial Hydrated Electron from Ab Initio Calculations. Journal of Physical Chemistry A, 118 (2014) 7507. Abstract. Pdf version.

247. Krizek, T.; Kubickova, A.; Hladilkova, J.; Coufal, P.; Heyda, J.; Jungwirth, P.: Electrophoretic mobilities of neutral analytes and markers in aqueous solutions of Hofmeister salts. Electrophoresis, 35 (2014) 617. Abstract. Pdf version.

246. Vacha, R.; Uhlig, F.; Jungwirth, P.: Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact With Experiment. Advances in Chemical Physics, 155 (2014) 69. Abstract. Pdf version.

245. Kulig, W.; Tynkkynen, J.; Javanainen, M.; Manna, M.; Rog, T.; Vattulainen, I.; Jungwirth, P.: How well does cholesteryl hemisuccinate mimic cholesterol in saturated phospholipid bilayers? Journal of Molecular Modeling, 20 (2014) 2121. Abstract. Pdf version.

244. Timr, S.; Bondar, A.; Cwiklik, L.; Steft, M.; Hof, M.; Vazdar, M.; Lazar, J.; Jungwirth, P.: Accurate Determination of the Orientational Distribution of a Fluorescent Molecule in a Phospholipid Membrane. Journal of Physical Chemistry B, 118 (2014) 855. Abstract. Pdf version.

243. Pluharova, E.; Fischer, H. E.; Mason, P. E.; Jungwirth, P.: Hydration of the Chloride Ion in Concentrated Aqueous Solutions using Neutron Scattering and Molecular Dynamics. Molecular Physics, 2014, 112, 1230. Abstract. Pdf version.

242. Hladilkova, J.; Prokop, Z.; Chaloupkova, R.; Damborsky, J.; Jungwirth, P.: Release of Halide Ions from the Buried Active Site of the Haloalkane Dehalogenase LinB Revealed by Stopped-Flow Fluorescence Analysis and Free Energy Calculations. Journal of Physical Chemistry B, 117 (2013) 14329. Abstract. Pdf version.

241. Jungwirth, P.: Hofmeister Series of Ions: A Simple Theory of a Not So Simple Reality (Editorial). Journal of Physical Chemistry Letters, 4 (2013) 4258. Pdf version.

240. Stirnemann, G.; Wernersson, E.; Jungwirth, P.; Laage, D.: Mechanisms of Acceleration and Retardation of Water Dynamics by Ions. Journal of the American Chemical Society, 135 (2013) 11824. Abstract. Pdf version.

239. Pluharova, E.; Marsalek, O.; Schmidt, B.; Jungwirth, P.: Ab Initio Molecular Dynamics Approach to a Quantitative Description of Ion Pairing in Water. Journal of Physical Chemistry Letters, 4 (2013) 4177. Abstract. Pdf version.

238. Hladilkova, J.; Heyda, J.; Rembert, K. B.; Okur, H. I.; Kurra, Y.;; Liu, W. R.; Hilty, C.; Cremer, P. S.; Jungwirth, P.: Effects of End-Group Termination on Salting-Out Constants for Triglycine. Journal of Physical Chemistry Letters, 4 (2013) 4069. Abstract. Pdf version.

237. Pluharova, E.; Schroeder, C.; Seidel, R.; Bradforth, S. E.; Winter, B.; Faubel, M.; Slavicek, P.; Jungwirth, P.: Unexpectedly Small Effect of the DNA Environment on Vertical Ionization Energies of Aqueous Nucleobases. Journal of Physical Chemistry Letters, 4 (2013) 3766. Abstract. Pdf version.

236. Vazdar, M.; Wernersson, E.; Khabiri, M.; Cwiklik, L.; Jurkiewicz, P.; Hof, M.; Kolusheva, S.; Jelinek, R.; Jungwirth, P.: Aggregation of Oligoarginines at Phospholipid Membranes: Molecular Dynamics Simulations, Time-Dependent Fluorescence Shift, and Biomimetic Colorimetric Assays. Journal of Physical Chemistry B, 117 (2013) 11530. Abstract. Pdf version.

235. Paterova, J.; Rembert, K.; Heyda, J.; Kurra, Y.; Okur, H. I.; Liu, W. R.; Hilty, C.; Cremer, P. S.; Jungwirth, P.: Reversal of the Hofmeister Series: Specific Ion Effects on Peptides. Journal of Physical Chemistry B, 117 (2013) 8150. Abstract. Pdf version.

234. Uhlig, F.; Jungwirth, P.: Embedded Cluster Models for Reactivity of the Hydrated Electron. Zeitschrift fuer physikalische Chemie, 227 (2013) 1583. Abstract. Pdf version.

233. Stepankova, V.; Paterova, J.; Damborsky, J.; Jungwirth, P.; Chaloupkova, R.; Heyda, J.: Cation Specific Effects on Enzymatic Catalysis Driven by Interactions at the Tunnel Mouth. Journal of Physical Chemistry B, 117 (2013) 6394. Abstract. Pdf version.

232. Pluharova, E.; Mason, P. E.; Jungwirth, P.: Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions. Journal of Physical Chemistry A, 117 (2013) 11766. Abstract. Pdf version.

231. Uhlig, F.; Marsalek, O.; Jungwirth, P.: Electron at the Surface of Water: Dehydrated or Not? Journal of Physical Chemistry Letters, 4 (2013) 338. Abstract. Pdf version. Correction.

230. Vazdar, M.; Jungwirth, P.; Mason, P.E.: Aqueous Guanidinium-Carbonate Interactions by Molecular Dynamics and Neutron Scattering: Relevance to Ion-Protein Interactions. Journal of Physical Chemistry B, 117 (2013) 1844. Abstract. Pdf version.

229. Pluharova, E.; Marsalek, O.; Schmidt, B.; Jungwirth, P.: Peptide salt bridge stability: From gas phase via microhydration to bulk water simulations. Journal of Chemical Physics, 137 (2012) 185101. Abstract. Pdf version.

228. Pluharova, E.; Oncak, M.; Seidel, R.; Schroeder, C.; Schroeder, W.; Winter, B.; Bradforth, S. E.; Jungwirth, P.; Slavicek, P.: Transforming Anion Instability into Stability: Contrasting Photoionization of Three Protonation Forms of the Phosphate Ion upon Moving into Water. Journal of Physical Chemistry B, 116 (2012) 13254. Abstract. Pdf version.

227. Uhlig, F.; Marsalek, O.; Jungwirth, P.: Unraveling the Complex Nature of the Hydrated Electron. Journal of Physical Chemistry Letters, 3 (2012) 3071. Abstract. Pdf version. Correction.

226. Bardhan, J.; Jungwirth, P.; Makowski, L.: Affine-Response Model of Molecular Solvation of Ions: Accurate Predictions of Asymmetric Charging Free Energies. Journal of Chemical Physics, 137 (2012) 124101. Abstract. Pdf version.

225. Vazdar, M.; Pluharova, E.; Mason, P. E.; Vacha, R.; Jungwirth, P.: Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization. Journal of Physical Chemistry Letters, 3 (2012) 2087. Abstract. Pdf version.

224. Vazdar, M.; Uhlig, F.; Jungwirth, P.: Like-Charge Ion Pairing in Water: An ab Initio Molecular Dynamics Study of Aqueous Guanidinium Cations. Journal of Physical Chemistry Letters, 3 (2012) 2021. Abstract. Pdf version.

223. Buchholz, M.; Goletz, C.-M.; Grossmann, F.; Schmidt, B.; Heyda, J.; Jungwirth, P.: Semiclassical Hybrid Approach to Condensed Phase Molecular Dynamics: Application to the I2Kr17 Cluster. Journal of Physical Chemistry A, 116 (2012) 11199. Abstract. Pdf version.

222. Mason, P. E.; Wernersson, E.; Jungwirth, P.: Accurate Description of Aqueous Carbonate Ions: An Effective Polarization Model Verified by Neutron Scattering. Journal of Physical Chemistry B, 116 (2012) 8145. Abstract. Pdf version.

221. Jurkiewicz, P.; Olzynska, A.; Cwiklik, L.; Conte, E.; Jungwirth, P.; Megli, F. M.; Hof., M.; Biophysics of lipid bilayers containing oxidatively modified phospholipids: Insights from fluorescence and EPR experiments and from MD simulations. Biochimica at Biophysica Acta - Biomembranes, 1818 (2012) 2388. Abstract. Pdf version.

220. Rembert, K.; Paterova, J.; Heyda, J.; Hilty, C.; Jungwirth, P.; Cremer, P. S.: The Molecular Mechanisms of Ion-Specific Effects on Proteins. Journal of the American Chemical Society, 134 (2012) 10039. Abstract. Pdf version.

219. Pegado, L.; Marsalek, O.; Jungwirth, P.; Wernersson, E.: Solvation and Ion-Pairing Properties of the Aqueous Sulfate Anion: Explicit versus Effective Electronic Polarization. Physical Chemistry Chemical Physics, 14 (2012) 10248. Abstract. Pdf version.

218. Vazdar, M.; Jurkiewicz, P.; Hof, M.; Jungwirth, P.; Cwiklik, L.: Behavior of 4-hydroxynonenal in Phospholipid Membranes. Journal of Physical Chemistry B, 116 (2012) 6411. Abstract. Pdf version.

217. Kubickova, A.; Krizek, T.; Coufal, P.; Vazdar, M.; Wernersson, E.; Jungwirth, P.: Overcharging in Biological Systems: Reversal of Electrophoretic Mobility of Aqueous Polyaspartate by Multivalent Cations. Physical Review Letters, 108 (2012) 186101. Abstract. Pdf version.

216. Wernersson, E.; Heyda, J.; Kubickova, A.; Krizek, T.; Coufal, P.; Jungwirth, P.: Counterion Condensation in Short Cationic Peptides: Limiting Mobilities Beyond the Onsager-Fuoss Theory. Electrophoresis, 33 (2012) 981. Abstract. Pdf version.

215. Marsalek, O.; Uhlig, F.; VandeVondele, J.; Jungwirth, P.: Structure, Dynamics, and Reactivity of Hydrated Electrons by Ab Initio Molecular Dynamics. Accounts of Chemical Research, 45 (2012) 23. Abstract. Pdf version.

214.Vacha, R.; Marsalek, O.; Willard, A. P.; Bonthuis, D. J.; Netz, R. R.; Jungwirth, P.: Charge Transfer between Water Molecules As the Possible Origin of the Observed Charging at the Surface of Pure Water. Journal of Physical Chemistry Letters, 3 (2012) 107. Abstract. Pdf version.

213. Jurkiewicz, Cwiklik, L.;; Jungwirth, P.; Hof, M.: Lipid hydration and mobility: An interplay between fluorescence solvent relaxation experiments and molecular dynamics simulations. Biochimie, 94 (2012) 26. Abstract. Pdf version.

212. Jurkiewicz, P.; Cwiklik, L.; Vojtiskova, A.; Jungwirth, P.; Hof., M.; Structure, Dynamics, and Hydration of POPC/POPS Bilayers Suspended in NaCl, KCl, and CsCl Solutions. Biochimica at Biophysica Acta - Biomembranes, 1818 (2012) 609. Abstract. Pdf version.

211. Gladich, I.; Pfalzgraff, W.; Marsalek, O.; Jungwirth, P.; Roeselova, M.; Neshyba, S.: Arrhenius analysis of anisotropic surface self-diffusion on the prismatic facet of ice. Physical Chemistry Chemical Physics, 13 (2011) 19960. Abstract. Pdf version.

210. Uhlig, F.; Marsalek, O.; Jungwirth, P.: From a localized H3O radical to a delocalized H3O+...e- solvent-separated pair by sequential hydration. Physical Chemistry Chemical Physics, 13 (2011) 14003. Abstract. Pdf version.

209. Marsalek, O.; Elles, C. E.; Pieniazek, P. A.; Pluharova, E.; VandeVondele, J.; Bradforth, S. E; Jungwirth, P.: Chasing charge localization and chemical reactivity following photoionization in liquid water. Journal of Chemical Physics, 135 (2011) 224510. Abstract. Pdf version.

208. Vazdar, M.; Vymetal, J.; Heyda, J.; Vondrasek, J.; Jungwirth, P.: Like-Charge Guanidinium Pairing from Molecular Dynamics and Ab Initio Calculations. Journal of Physical Chemistry A, 115 (2011) 11193. Abstract. Pdf version.

207. Lis, M.; Wizert, A.; Przybylo, M.; Langner, M.; Swiatek, J.; Jungwirth, P.; Cwiklik, L.: The effect of lipid oxidation on the water permeability of phospholipids bilayers. Physical Chemistry Chemical Physics, 13 (2011) 17555. Abstract. Pdf version.

206. Volinski, R.; Cwiklik, L.; Jurkiewicz, P.; Hof., M.; Jungwirth, P.; Kinnunen, P. K. J.: Oxidized Phosphatidylcholines Facilitate Phospholipid Flip-Flop in Liposomes. Biophysical Journal, 101 (2011) 1376. Abstract. Pdf version.

205. Wernersson, E.; Heyda, J.; Vazdar, M.; Lund, M.; Mason, P. E.; Jungwirth, P.: Orientational Dependence of the Affinity of Guanidinium Ions to the Water Surface. Journal of Physical Chemistry B, 115 (2011) 12521. Abstract. Pdf version.

204. Jungwirth, P.: Water's wafer-thin surafce. Nature (Research News&Views), 474 (2011) 168. Abstract. Pdf version.

203. Heyda, J.; Kozisek, M.; Bednarova, L.; Thomson G.; Konvalinka, J.; Vondrasek, J.; Jungwirth, P.: Urea and guanidinium induced denaturation of a Trp-cage miniprotein. Journal of Physical Chemistry B, 115 (2011) 8910. Abstract. Pdf version.

202. Kubickova, A.; Krizek, T.; Coufal, P.; Wernersson, E.; Heyda, J.; Jungwirth, P.: Guanidinium cations pair with positively charged arginine side chains in water. Mobility of Polyarginine and Polylysine. Journal of Physical Chemistry Letters, 2 (2011) 1387. Abstract. Pdf version.

201. Vacha, R.; Rick, S. W.; Jungwirth, P.; de Beer, A. G. F.; de Aguiar, H. B.; Samson, J.-S.; Roke, S.: The orientation and charge of water at the hydrophobic oil droplet-water interface. Journal of the American Chemical Society, 133 (2011) 10204. Abstract. Pdf version.

200. Liu, Y.; Minofar, B.; Desyaterik, Y.; Dames, E.; Zhu, Z.; Cain, J. P.; Hopkins, R. J; Gilles, M. ; Wang, H.; Jungwirth, P.; Laskin, A.: Internal Structure, Hygroscopic and Reactive Properties of Mixed Sodium Methanesulfonate - Sodium Chloride Particles. Physical Chemistry Chemical Physics, 13 (2011) 11846. Abstract. Pdf version.

199. Cernusak, I.; Federic, J.; Jungwirth, P.; Uhlar, M.: Effects of Micro-Hydration in Proton Transfer from H2S.NO+ Complex to Water: Ab Initio and Molecular Dynamics Study. Collection of Czechoslovak Chemical Communication, 76 (2011) 585. Abstract. Pdf version.

198. Miller, A. E.; Petersen, P. B.; Hollars, C. W.; Saykally, R. J.; Heyda, J.; Jungwirth, P.: Behavior of Beta Amyloid 1-16 at the Air-Water Interface at Varying pH by Nonlinear Spectroscopy and Molecular Dynamics Simulations. Journal of Physical Chemistry A, 115 (2011) 5873. Abstract. Pdf version.

197. Dempsey, C. E.; Mason, P. E.; Jungwirth, P.: Complex Ion Effects on Polypeptide Conformational Stability: Chloride and Sulfate Salts of Guanidinium and Tetrapropylammonium. Journal of the American Chemical Society (Communication), 133 (2011) 7300. Abstract. Pdf version.

196. Takahashi, H.; Maruyama, K.; Karino, Y.; Morita, A.; Nakano, M.; Jungwirth, P.; Matubayasi, N.: Energetic Origin of Proton Affinity to the Air/Water Interface. Journal of Physical Chemistry B, 115 (2011) 4745. Abstract. Pdf version.

195. Ottosson, N.; Cwiklik, L.; Soderstrom, J.; Bjorneholm, O.; Ohrwall, G.; Jungwirth, P.: Increased Propensity of I-aq for the Water Surface in Non-Neutral Solutions: Implications for the Interfacial Behavior of H3O+aq and OH-aq. Journal of Physical Chemistry Letters, 2 (2011) 972. Abstract. Pdf version.

194. Petrov, M.; Cwiklik, L.; Jungwirth, P.: Interactions of molecular ions with model phospholipid membranes. Collection of Czechoslovak Chemical Communication, 76 (2011) 695. Abstract. Pdf version.

193. Paterova, J.; Heyda, J.; Jungwirth, P.; Shaffer, C. J.; Revesz, A.; Zins, E. L.; Schroeder, D.: Microhydration of the Magnesium(II) Acetate Cation in the Gas Phase. Journal of Physical Chemistry A, 115 (2011) 6813. Abstract. Pdf version.

192. Jungwirth, P.: Salt Water, Proteins, and Franz Hofmeister (in Czech). Vesmir, 90 (2011) 227. Pdf version.

191. Pluharova, E.; Jungwirth, P.; Bradforth, S. E.; Slavicek, P.: Ionization of Purine Tautomers in Nucleobases, Nucleosides, and Nucleotides: From the Gas Phase to the Aqueous Environment. Journal of Physical Chemistry B, 115 (2011) 1294. Abstract. Pdf version.

190. Jagoda-Cwiklik, B.; Cwiklik, L.; Jungwirth, P.: Behavior of the Eigen form of hydronium at the air/water interface. Journal of Physical Chemistry A, 115 (2011) 5881. Abstract. Pdf version.

189. Marsalek, O.; Uhlig, F.; Jungwirth, P.: Electrons in Cold Water Clusters: An ab Initio Molecular Dynamics Study of Localization and Metastable States. Journal of Physical Chemistry C, 114 (2010) 20489. Abstract. Pdf version.

188. Wernersson, E.; Jungwirth, P.: The Effect of Water Polarizability on the Properties of Solutions of Polyvalent Ions: Simulations of Aqueous Sodium Sulfate with Different Force Fields. Journal of Chemical Theory and Computation, 6 (2010) 3233. Abstract. Pdf version.

187. Mason, P. E.; Heyda, J.; Fischer, H. E.; Jungwirth, P.: Specific interactions of ammonium functionalities in amino acids with aqueous fluoride and iodide. Journal of Physical Chemistry B, 114 (2010) 13853. Abstract. Pdf version.

186. Vacha, R.; Horinek, D.; Buchner, R.; Winter, B.; Jungwirth, P.: Comment on "An explanation for the charge on water.s surface" by A. Gray-Weale and J. K. Beattie, Phys. Chem. Chem. Phys., 2009, 11, 10994. Physical Chemistry Chemical Physics, 12 (2010) 14362. Abstract. Pdf version.

185. Chen, X.; Minofar, B.; Jungwirth, P.; Allen, H.: Interfacial molecular organization at aqueous solution surfaces of atmospherically relevant dimethylsulfoxide and methane sulfonic acid using sum frequency spectroscopy and computer simulations. Journal of Physical Chemistry B, 114 (2010) 15546. Abstract. Pdf version.

184. Wernersson, E.; Heyda, J.; Kubickova, A.; Krizek, T.; Coufal, P.; Jungwirth, P.: Effect of Association with Sulfate on the Electrophoretic Mobility of Polyarginine and Polylysine. Journal of Physical Chemistry B, 114 (2010) 11934. Abstract. Pdf version.

183. Heyda, J.; Lund, M.; Oncak, M.; Slavicek, P.; Jungwirth, P.: Reversal of Hofmeister Ordering for Pairing of NH4 + vs Alkylated Ammonium Cations with Halide Anions in Water. Journal of Physical Chemistry B, 114 (2010) 10843. Abstract. Pdf version.

182. Marsalek, O.; Uhlig, F.; Frigato, T.; Schmidt, B.; Jungwirth, P.: Dynamics of Electron Localization in Warm versus Cold Water Clusters. Physical Review Letters, 114 (2010) 043002. Abstract. Pdf version.

181. Ottosson, N.; Heyda, J.; Wernersson, E.; Pokapanich, W.; Svensson, S.; Winter, B.; Ohrwall, G.; Jungwirth, P.; Bjorneholm, O.: The influence of concentration on the molecular surface structure of simple and mixed aqueous electrolytes. Physical Chemistry Chemical Physics, 12 (2010) 10693. Abstract. Pdf version.

180. Vacha, R.; Jurkiewicz, P.; Petrov, M.; Berkowitz; Bockmann, R. A.; Barucha-Kraszewska, J.; Hof, M.; Jungwirth, P.: Mechanism of interaction of monovalent ions with phosphatidylcholine lipid membranes. Journal of Physical Chemistry B, 114 (2010) 9504. Abstract. Pdf version.

179. Heyda, J.; Mason, P. E.; Jungwirth, P.: Attractive interactions between sidechains of histidine-histidine and histidine-arginine based cationic dipeptides in water. Journal of Physical Chemistry B, 114 (2010) 8744. Abstract. Pdf version.

178. Beranova, L.; Cwiklik, L.; Jurkiewicz, P.; Hof, M.; Jungwirth, P.: Oxidation Changes Physical Properties of Phospholipid Bilayers: Fluorescence Spectroscopy and Molecular Simulations. Langmuir, 26 (2010) 6140. Abstract. Pdf version.

177. Pluharova, E.; Vrbka, L.; Jungwirth, P.: The effect of surface pollution on homogeneous ice nucleation: A molecular dynamics study. Journal of Physical Chemistry C, 114 (2010) 7831. Abstract. Pdf version.

176. Schroder, D.; Duchackova, L.; Jusinski, I.; Eckert-Maksic, M.; Heyda, J.; Tuma, L.; Jungwirth, P.: Characterization of the Triple Ion [(CH3)4N+ . PF6 . . (CH3)4N+] in the Gas Phase. Chemical Physics Letters, 490 (2010) 14. Abstract. Pdf version.

175. Cwiklik, L.; Jungwirth, P.: Massive oxidation of phospholipid membranes leads to pore creation and bilayer disintegration. Chemical Physics Letters, 486 (2010) 99. Abstract. Pdf version.

174. Heyda, J.; Vincent, J. C.; Tobias, D. J.; Dzubiella, J.; Jungwirth, P.: Ion specificity at the peptide bond: Molecular dynamics simulations of N-methylacetamide in aqueous salt solutions. Journal of Physical Chemistry B, 114 (2010) 1213. Abstract. Pdf version.

173. Lund, M.; Jagoda-Cwiklik, B.; Woodward, C. E.; Vacha, R.; Jungwirth, P.: Dielectric Interpretation of Specificity of Ion Pairing in Water. Journal of Physical Chemistry Letters, 1 (2010) 300. Abstract. Pdf version.

172. Marsalek, O.; Frigato, T.; VandeVondele J.; Bradforth, S. E.; Schmidt, B.; Schuette, C.; Jungwirth, P.: Hydrogen forms in water by proton transfer to a distorted electron. Journal of Physical Chemistry B, 114 (2010) 915. Abstract. Pdf version.

171. Ottosson, N.; Faubel, M.; Bradforth, S. E; Jungwirth, P.; Winter, B.: Photoelectron spectroscopy of liquid water and aqueous solution: Electron effective attenuation lengths and emission-angle anisotropy. Journal of Electron Spectroscopy and Related Phenomena, 177 (2010) 60. Abstract. Pdf version.

170. Lund, M.; Heyda, J.; Jungwirth, P.: Ion binding to bio-molecules. in: Specific ion effects, ed. Kunz, W.; World Scientific, 2010, 217. Pdf version.

169. Vondrasek, J.; Mason, P. E.; Heyda, J.; Collins, K. D.; Jungwirth, P.: The Molecular Origin of Like-Charge Arginine-Arginine Pairing in Water. Journal of Physical Chemistry B, 113 (2009) 9041. Abstract. Pdf version.

168. Wang, X.-B.; Jagoda-Cwiklik B.; Chi, C.; Xing, X.-P.; Zhou, M.; Jungwirth, P.; Wang, L.-S.: Microsolvation of the acetate anion [CH3CO2-(H2O)n, n = 1-3]: A photoelectron spectroscopy and ab initio computational study. Chemical Physics Letters, 477 (2009) 41. Abstract. Pdf version.

167. Vacha, R.; Berkowitz, M. L.; Jungwirth, P.: Molecular model of a cell plasma membrane with asymmetric multicomponent composion: Water permeation and ion effects. Biophysical Journal, 96 (2009) 44493. Abstract. Pdf version.

166. Ottosson, N.; Vacha, R.; Aziz, E. F.; Pokapanich, W.; Eberhardt, W.; Svensson, S.; Ohrwall, G.; Jungwirth, P.; Bjorneholm, O.; Winter, B.: Large variations in the propensity of aqueous oxychlorine anions for the solution/vapor interface. Journal of Chemical Physics, 131 (2009) 124706. Abstract. Pdf version.

165. Slavicek, P.; Winter, B.; Faubel, M.; Bradforth, S. E.; Jungwirth, P.: Ionization energies of aqueous nucleic acids: Photoelectron spectroscopy of pyrimidine nucleosides and ab initio calculations. Journal of the American Chemical Society, 131 (2009) 6460. Abstract. Pdf version.

164. Winter, B.; Faubel, M.; Vacha, R.; Jungwirth, P.: Behavior of hydroxide at the water/vapor interface. Chemical Physics Letters, 474 (2009) 241. Abstract. Pdf version.

163. Heyda, J.; Pokorna, J.; Vrbka, L.; Vacha, R.; Jagoda-Cwiklik, B.; Konvalinka, J.; Jungwirth, P.; Vondrasek, J.: Ion specific effects of sodium and potassium on the catalytic activity of HIV-1 protease. Physical Chemistry Chemical Physics, 11 (2009) 7599. Abstract. Pdf version.

162. Jungwirth, P.: Ions at Aqueous Interfaces. Faraday Discussions (Spiers Memorial Lecture), 141 (2009) 9. Abstract. Pdf version.

161. Neshyba, S.; Nugent, E.; Roeselova; Jungwirth, P.: Molecular Dynamics Study of Ice-Vapor Interactions via the Quasi-Liquid Layer. Journal of Physical Chemistry C, 113 (2009) 4597. Abstract. Pdf version.

160. Vacha, R.; Megyes, T.; Bako, I.; Pusztai, I.; Jungwirth, P.: Benchmarking polarizable molecular dynamics simulations of aqueous sodium hydroxide by diffraction measurements. Journal of Physical Chemistry A, 113 (2009) 4022. Abstract. Pdf version.

159. Vacha, R.; Siu, S. W. I.; Petrov, M.; Bockmann, R. A.; Barucha-Kraszewska, J.; Jurkiewicz, P.; Hof. M.; Berkowitz, M. L.; Jungwirth, P.: Effects of alkali cations and halide anions on the DOPC lipid membrane. Journal of Physical Chemistry A, 113 (2009) 7235. Abstract. Pdf version.

158. Vlachy, N.; Jagoda-Cwiklik, B.; Vacha, R.; Touraud, D.; Jungwirth, P.; Kunz, W.: Hofmeister series and specific interactions of charged headgroups with aqueous ions. Advances in Colloid and Interface Science, 146 (2009) 42. Abstract. Pdf version.

157. Heyda, J.; Hrobarik, T.; Jungwirth, P.: Ion specific interactions between halides and basic amino acids in water. Journal of Physical Chemistry A, 113 (2009) 1969. Abstract. Pdf version.

156. Mason, P. E.; Dempsey, C. E.; Vrbka, L.; Heyda, J.; John. W. Brady; Jungwirth, P.: Specificity of Ion-Protein Interactions: Complimentary and Competitive Effects of Tetrapropylammonium, Guanidinium, Sulfate, and Chloride Ions. Journal of Physical Chemistry B, 113 (2009) 3227. Abstract. Pdf version.

155. Lund, M.; Jungwirth, P.: Patchy proteins, anions and Hofmeister series. Journal of Physics Condensed Matter, 20 (2008) 494218. Abstract. Pdf version.

154. Mahiuddin, S.; Minofar, B.; Borah, J. M.; Das, M. R.; Jungwirth, P.: Propensities of Oxalic, Citric, Succinic, and Maleic Acids for the Aqueous Solution/Vapour Interface: Surface Tension Measurements and Molecular Dynamics Simulations. Chemical Physics Letters, 462 (2008) 217. Abstract. Pdf version.

153. Mics, Z.; Kuzel, P.; Jungwirth, P.; Bradforth, S. E.: Photoionization of atmospheric gases studied by time-resolved terahertz spectroscopy. Chemical Physics Letters, 465 (2008) 20. Abstract. Pdf version.

152. Lund, M.; Vrbka, L.; Jungwirth, P.: Specific Ion Binding to Non-Polar Surface Patches of Proteins. Journal of the American Chemical Society, 130 (2008) 11582. Abstract. Pdf version.

151. Cwiklik, L.; Kubisiak, P.; Kulig, W.; Jungwirth, P.: Reactivity of a sodium atom in vibrationally excited water clusters: An ab initio molecular dynamics study. Chemical Physics Letters, 460 (2008) 112. Abstract. Pdf version.

150. Ghosal, S.; Brown, M. A.; Krisch, M. J.; Bluhm, H.; Salmeron, M.; Jungwirth, P.; Hemminger, J. C.: Ion partitioning at the liquid/vapor interface of a multi-component alkali halide solution: A model for aqueous sea salt aerosols. Journal of Physical Chemistry A, 112 (2008) 12378. Abstract. Pdf version.

149. Vacha, R.; Horinek, D.; Berkowitz, M. L.; Jungwirth, P.: Hydronium and hydroxide at the interface between water and hydrophobic media. Physical Chemistry Chemical Physics, 10 (2008) 4975. Abstract. Pdf version.

148. Aziz, E. F.; Ottosson, N.; Eisebitt, S.; Jagoda-Cwiklik, B.; Vacha, R.; Jungwirth, P.; Winter, B.: Cation-specific interactions with carboxylate in amino acid and acetate aqueous solutions: X-ray absorption and ab initio calculations. Journal of Physical Chemistry B, 112 (2008) 12567. Abstract. Pdf version.

147. Lund, M.; Jungwirth, P.; Woodward, C. E.: Ion Specific Protein Assembly and Hydrophobic Surface Forces. Physical Reviews Letters, 100 (2008) 258105. Abstract. Pdf version.

146. Pluharova, E.; Jungwirth, P.: The onset of ion solvation by ab initio calculations: Comparison between water and methanol. Collection of Czechoslovak Chemical Communication, 73 (2008) 733. Abstract. Pdf version.

145. Jagoda-Cwiklik, B.; Slavicek, P.; Nolting, D.; Winter, B.; Jungwirth, P.: Ionization of Aqueous Cations: Photoelectron Spectroscopy and Ab Initio Calculations of Protonated Imidazole. Journal of Physical Chemistry B, 112 (2008) 7355. Abstract. Pdf version.

144. Pieniazek, P. A.; VandeVondele J.; Jungwirth, P.; Krylov, A. I.; Bradforth, S. E.: Electronic Structure of the Water Dimer Cation. Journal of Physical Chemistry A, 112 (2008) 6159. Abstract. Pdf version.

143. Vacha, R.; Zangi, R.; Engberts, J. B. F. N.; Jungwirth, P.: Water Structuring and Hydroxide Ion Binding at the Interface between Water and Hydrophobic Walls of Varying Rigidity and van der Waals Interactions. Journal of Physical Chemistry C, 112 (2008) 7689. Abstract. Pdf version.

142. Cwiklik, L.; Buck, U.; Kulig, W.; Kubisiak, P.; Jungwirth, P.: A Sodium Atom in a Large Water Cluster: Electron Delocalization and Infrared Spectra. Journal of Chemical Physics, 128 (2008) 154306. Abstract. Pdf version.

141. Vacha, R.; Cwiklik, L.; Rezac, J.; Hobza, P.; Jungwirth, P.; Valsaraj, K.; Bahr, S.; Kempter, V.: Adsorption and Heterogeneous Reactions of Aromatic Hydrocarbons at Environmental Aqueous Surfaces. Journal of Physical Chemistry A, 112 (2008) 4942. Abstract. Pdf version.

140. Jungwirth, P.: Voda, sama voda (Water, water all around). Chemiske Listy (review, in Czech), 102 (2008) 227. Pdf version.

139. Frigato, T.; VandeVondele J.; Schmidt, B.; Schuette, C.; Jungwirth, P.: Ab initio molecular dynamics simulation of a medium-sized water cluster anion: from an interior to a surface located excess electron via a delocalized state. Journal of Physical Chemistry A, 112 (2008) 6125. Abstract. Pdf version.

138. Bauerecker, S.; Ulbig, P.; Buch, V.; Vrbka, L.; Jungwirth, P.: Monitoring ice nucleation in pure and salty water via high speed imaging and computer simulations. Journal of Physical Chemistry C, 112 (2008) 7631. Abstract. Pdf version.

137. Jagoda-Cwiklik, B.; Slavicek, P.; Cwiklik, L.; Nolting, D.; Winter, B.; Jungwirth, P.: Ionization of imidazole in the gas phase, microhydrated environments, and in the aqueous solution. Journal of Physical Chemistry A, 112 (2008) 3499. Abstract. Pdf version.

136. Siu, S. W. I; Vacha, R.; Jungwirth, P.; Bockmann, R. A.: Biomolecular simulations of membranes: Physical properties from different force fields. Journal of Chemical Physics, 128 (2008) 125103. Abstract. Pdf version.

135. Lund, M.; Vacha, R.; Jungwirth, P.: Specific Ion-Binding to Macromolecules: Effects of Hydrophobicity and Ion Pairing. Langmuir, 24 (2008) 3387. Abstract. Pdf version.

134. Aziz, E. F.; Eisebitt, S.; Eberhard, W.; Cwiklik, L.; Jungwirth, P.: Existence of extended oriented ion-hydroxide clusters in concentrated aqueous solution. Journal of Physical Chemistry B, 112 (2008) 1262. Abstract. Pdf version.

133. Picalek, J.; Minofar, B.; Kolafa, J.; Jungwirth, P.: Aqueous solutions of ionic liquids: Study of the solution/vapor interface using molecular dynamics simulations. Physical Chemistry Chemical Physics, 10 (2008) 5765. Abstract. Pdf version.

132. Jungwirth, P.; Winter, B.: Ions at aqueous interfaces: From water surface to hydrated proteins. Annual Reviews of Physical Chemistry, 59 (2008) 343. Abstract. Pdf version.

131. Jagoda-Cwiklik, B.; Vacha, R.; Lund, M.; Srebro, M.; Jungwirth, P.: Ion pairing as a possible clue for discriminating between sodium and potassium in biological and other complex environments. Journal of Physical Chemistry B, 111 (2007) 14077. Abstract. Pdf version.

130. Vacha, R.; Buch, V.; Milet, A.; Devlin, J. P.; Jungwirth, P.: Autoionization at the surface of neat water: Is the top layer pH neutral, basic, or acidic? (Invited Article) & Reply to Comment. Physical Chemistry Chemical Physics, 9 (2007) 4736. Abstract. Pdf version. Reply_Pdf version.

129. Vrbka, L.; Jungwirth, P.: Molecular simulations of water freezing: Brine rejection and homogeneous nucleation. in Physics and Chemistry of Ice, ed. W. Kuhs, RSC Publishing, London, 2007, pp. 627-634. Pdf version.

128. Hoefft, O.; Kahnert, U.; Bahr, S.; Kempter, V.; Jungwirth, P.; Dang, L. X.: Segregation of salt ions at amorphous solid and liquid surfaces. in Physics and Chemistry of Ice, ed. W. Kuhs, RSC Publishing, London, 2007, pp. 217-223. Pdf version.

127. Rulisek, L.; Exner, O.; Cwiklik, L.; Jungwirth, P.; Stary, I.; Havlas, Z.: On the convergence of the physico-chemical properties of [n]helicenes. Journal of Physical Chemistry C, 111 (2007) 14948. Abstract. Pdf version.

126. Jagoda-Cwiklik, B.; Jungwirth, P.; Rulisek, L.; Milko, P.; Roithova, J.; Lemaire, J.; Maitre, P.; Ortega, J. M.; Schroder, D.: Micro-hydration of the MgNO3+ cation in the gas phase. ChemPhysChem, 8 (2007) 1629. Abstract. Pdf version.

125. Buch, V.; Milet, A.; Vacha, R.; Jungwirth, P.; Devlin, J. P.: Water surface is acidic. Proceedings of the National Academy of Sciences, 104 (2007) 7342. Abstract. Pdf version.

124. Jagoda-Cwiklik B.; Wang, X.-B.; Woo, H.-K; Yang, J.; Wang, G.-J.; Zhou, M.; Jungwirth, P.; Wang, L.-S.: Microsolvation of the Dicyanamide Anion: [N(CN)2-](H2O)n (n = 0-12) Journal of Physical Chemistry A, 111 (2007) 7719. Abstract. Pdf version.

123. Cwiklik, L.; Andersson, G.; Dang, L. X.; Jungwirth, P.: Segregation of inorganic ions at surfaces of polar non-aqueous liquids. ChemPhysChem (Minireview), 8 (2007) 1457. Abstract. Pdf version.

122. Minofar, B.; Jungwirth, P.; Das, M. R.; Kunz, W.; Mahiuddin, S.: Jungwirth, P.: Propensity of Formate, Acetate, Benzoate, and Phenolate for the Aqueous Solution/Vapour Interface: Surface Tension Measurements and Molecular Dynamics Simulations. Journal of Physical Chemistry C, 111 (2007) 8242. Abstract. Pdf version.

121. Andersson, G.; Morgner, H.; Cwiklik, L.; Jungwirth, P.: Anions of Alkali Halide Salts at Surfaces of Formamide Solutions: Concentration Depth Profiles and Surface Topography. Journal of Physical Chemistry C, 111 (2007) 4379. Abstract. Pdf version.

120. Sykora, J.; Slavicek, P.; Jungwirth, P.; Baruch, J.; Hof, M.: Time dependent Stokes shifts of fluorescent dyes in the hydrophobic backbone region of a phospholipid bilayer: Combination of fluorescence spectroscopy and ab initio calculations. Journal of Physical Chemistry B, 111 (2007) 5869. Abstract. Pdf version.

119. Vrbka, L.; Jugwirth, P.: Molecular dynamics simulations of freezing of water and salt solutions. Journal of Molecular Liquids, 134 (2007) 64. Abstract. Pdf version.

118. Vrbka, L.; Vondrasek, J.; Jagoda-Cwiklik, B.; Vacha, R.; Jungwirth, P.: Quantification and rationalization of the higher affinity of sodium over potassium to protein surface. Proceedings of the National Academy of Sciences, 103 (2006) 15440. Abstract. Pdf version.

117. Vrbka, L.; Jungwirth, P.: Homogeneous freezing of water starts in the subsurface. Journal of Physical Chemistry B, 110 (2006) 18126. Abstract. Pdf version.

116. Wick, C. D.; Dang, L. X.; Jungwirth, P.: Simulated surface potentials at the vapor-water interface for the KCl aqueous electrolyte solution. Journal of Chemical Physics, 125 (2006) 024706. Abstract. Pdf version.

115. Wang, X.-B.; Woo, H.-K; Jagoda-Cwiklik, B.; Jungwirth, P.; Wang, L.-S.: First steps towards dissolution of NaSO4- by water. Physical Chemistry Chemical Physics, 8 (2006) 4294. Abstract. Pdf version.

114. Vacha, R.; Jungwirth, P.; Chen, J.; Valsaraj, K.: Adsorption of polycyclic aromatic hydrocarbons at the air-water interface: Molecular dynamics simulations and experimental atmospheric observations. Physical Chemistry Chemical Physics, 8 (2006) 4461. Abstract. Pdf version.

113. Hoefft, O.; Borodin, A.; Kahnert, U.; Kempter, V.; Dang, L. X.; Jugwirth, P.: Surface segregation of dissolved salt ions. Journal of Physical Chemistry B, 110 (2006) 11971. Abstract. Pdf version.

112. Svozil, D.; Jugwirth, P.: Cluster model for the ionic product of water: Accuracy and limitations of common density functional methods. Journal of Physical Chemistry A, 110 (2006) 9194. Abstract. Pdf version.

111. Minofar, B.; Vacha, R.; Wahab, A.; Mahiuddin, S.; Kunz, W.; Jungwirth, P.: Propensity for the air/water interface and ion pairing in magnesium acetate vs. magnesium nitrate solutions: Molecular dynamics simulations and surface tension measurements. Journal of Physical Chemistry B, 110 (2006) 15939. Abstract. Pdf version.

110. Wang, X.-B.; Woo, H.-K.; Wang, L.-S.; Minofar, B.; Jugwirth, P.: Determination of the Electron Affinity of the Acetyloxyl Radical (CH3COO) by Low Temperature Anion Photoelectron Spectroscopy and ab initio Calculations. Journal of Physical Chemistry A, 110 (2006) 5047. Abstract. Pdf version.

109. Petrov, M.; Minofar, B.;; Vrbka, L.; Jugwirth, P.; Koelsch, P.; Motschmann, H.: Aqueous ionic and complementary zwitterionic soluble surfactants: Molecular dynamics simulations and sum frequency generation spectroscopy of the surfaces. Langmuir, 22 (2006) 2498. Abstract. Pdf version.

108. Hrobarik, T.; Vrbka, L.; Jugwirth, P.: Selected biologically relevant ions at the air/water interface: A comparative molecular dynamics study. Biophysical Chemistry, 124 (2006) 238. Abstract. Pdf version.

107. Winter, B.; Faubel, M.; Hertel., I. V.; Bradforth, S. E.; Jagoda-Cwiklik, B.; Cwiklik, L.; Jungwirth, P.: Electron binding energies of hydrated H3O+ and OH-: Photoelectron spectroscopy of aqueous acid and base solutions combined with electronic structure calculations. Journal of the American Chemical Society, 128 (2006) 3864. Abstract. Pdf version.

106. Frigato, T.; Svozil, D.; Jugwirth, P.: Valence and dipole bound anions of the thymine-water complex: ab initio characterization of the potential energy surfaces. Journal of Physical Chemistry A, 110 (2006) 2916. Abstract. Pdf version.

105. Vrbka, L.; Jugwirth, P.; Baudiun, P.; Tourand, D.; Kunz, W.: Specific ion effects at protein surfaces: A molecular dynamics study of bovine pancreatic trypsin inhibitor and horseradish peroxidase in selected salt solutions. Journal of Physical Chemistry B, 110 (2006) 7036. Abstract. Pdf version.

104. Jungwirth, P.; Tobias, D. J.: Specific ion effects at the air/water interface (Review) & Introduction to the Special Issue. Chemical Reviews, 106 (2006) 1259. Abstract. Pdf version. Introduction_Pdf version.

103. Vrbka, L.; Jungwirth, P.: Brine rejection from freezing salt solutions: A molecular dynamics study. Physical Reviews Letters, 95 (2005) 148501. Abstract. Pdf version.

102. Wahab, A.; Mahiuddin, S.; Hefter, G.; Kunz, W.; Minofar, B.; Jungwirth, P.: Ultrasonic velocities, densities, viscosities, electrical conductivities, Raman spectra, and molecular dynamics simulations of aqueous solutions of Mg(OAc)2 and Mg(NO3)2: Hofmeister effects and ion pair formation. Journal of Physical Chemistry B, 109 (2005) 24108. Abstract. Pdf version.

101. Mics, Z.; Kadlec, F.; Kadlec, C.; Kuzel, P.; Jungwirth, P.; Bradforth, S. E.; Apkarian, V. A.: Nonresonant ionization of oxygen molecules by femtosecond pulses: plasma dynamics studied by time-resolved terahertz spectroscopy. Journal of Chemical Physics, 123 (2005) 104310. Abstract. Pdf version.

100. Mucha, M.; Frigato, T.; Levering, L.; Allen, H. C.; Tobias, D.J.; Dang, L. X.; Jungwirth, P.: A unified molecular picture of the surfaces of aqueous acid, base, and salt solutions. (Feature Article) Journal of Physical Chemistry B, 109 (2005) 7617. Abstract. Pdf version.

99. Tuma, L.; Jenicek, D.; Jungwirth, P.: Propensity of heavier halides for the water/vapor interface revisited using the Amoeba force field. Chemical Physics Letters, 411 (2005) 70. Abstract. Pdf version.

98. Farnik, M.; Nahler, N. H.; Buck, U.; Slavicek, P.; Jungwirth, P.: Photodissociation of HBr on the surface of Arn clusters at 193 nm. Chemical Physics, 315 (2005) 161. Abstract. Pdf version.

97. Minofar, B.; Vrbka, L.; Mucha, M.; Jungwirth, P.; Yang, X.; Wang, X.-B.; Fu, Y.-J.; Wang, L.-S.: Interior and Interfacial Aqueous Solvation of Benzene Dicarboxylate Dianions and Their Methylated Analogues: A Combined Molecular Dynamics and Photoelectron Spectroscopy Study. Journal of Physical Chemistry A, 109 (2005) 5042. Abstract. Pdf version.

96. Petersen, P. B.; Mucha,M.; Jungwirth, P.; Saykally, R. J.: Enhanced Concentration of Polarizable Anions at the Liquid Water Surface: SHG Spectroscopy and MD Simulations of Sodium Thiocyanide. (& Erratum.) Journal of Physical Chemistry B, 109 (2005) 10915. Abstract. Pdf version. Erratum Pdf version.

95. Gopalakrishnan, S.; Jungwirth, P.; Tobias, D. J.; Aleen, H. C.: Air-Liquid Interfaces of Aqueous Solutions Containing Ammonium and Sulfate: Spectroscopic and Molecular Dynamics Studies. Journal of Physical Chemistry B, 109 (2005) 8861. Abstract. Pdf version.

94. Winter, B.; Weber, R.; Hertel., I. V.; Faubel, M.; Jungwirth, P.; Brown, E. C.; Bradforth, S. E.: Electron Binding Energies of Aqueous Alkali and Halide Ions: EUV Photoelectron Spectroscopy of Liquid Solutions and Combined ab initio and Molecular Dynamics Calculations. Journal of the American Chemical Society, 127 (2005) 7203. Abstract. Pdf version.

93. Winter, B.; Weber, R.; Hertel., I. V.; Faubel, M.; Vrbka, L.; Jungwirth, P.: Effect of Bromide on the Interfacial Structure of Aqueous Tetrabutyl-Ammonium Iodide: Photoelectron Spectroscopy and Molecular Dynamics Simulations. Chemical Physics Letters, 410 (2005) 222. Abstract. Pdf version.

92. Brown, E. C.; Mucha M.; Jungwirth, P.; Tobias, D. J.: Structure and vibrational spectrosopy of salt water/air interfaces: Predictions from classical molecular dynamics simulations. Journal of Physical Chemistry B, 109 (2005) 7934. Abstract. Pdf version.

91. Nemec, H.; Kadlec, F.; Kadlec, C.; Kuzel, P.; Jungwirth, P.: Ultrafast far-infrared dynamics probed by terahertz pulses: a fequency domain approach. II. Applications. Journal of Chemical Physics, 122 (2005) 104504. Abstract. Pdf version.

90. Nemec, H.; Kadlec, F.; Surendran, S.; Kuzel, P.; Jungwirth, P.: Ultrafast far-infrared dynamics probed by terahertz pulses: a fequency domain approach. I. Model systems. Journal of Chemical Physics, 122 (2005) 104503. Abstract. Pdf version.

89. Svozil, D.; Frigato, T.; Havlas, Z.; Jungwirth, P.: Ab initio electronic structure of thymine anions. Physical Chemistry Chemical Physics, 7 (2005) 840. Abstract. Pdf version.

88. Jungwirth, P.; Rosenfeld, D.; Buch, V.: A possible new molecular mechanism of thundercloud electrification. Atmospheric Research, 76 (2005) 190. Abstract. Pdf version.

87. Minofar, B.; Mucha, M.; Jungwirth, P.; Yang, X.; Fu, Y.-J.; Wang, X.-B.; Wang, L.-S.: Bulk vs. Interfacial Aqueous Solvation of Dicarboxylate Dianions. Journal of the American Chemical Society, 126 (2004) 11691. Abstract. Pdf version.

86. Vrbka, L.; Jungwirth, P.: Counter-Ion Effects and Interfacial Properties of Aqueous Tetrabutyl Ammonium Halide Solutions. Australian Journal of Chemistry, 57 (2004) 1211. Abstract. Pdf version.

85. Winter, B.; Weber, R.; Schmidt, P. M.; Hertel., I. V.; Faubel, M.; Vrbka, L.; Jungwirth, P.: Molecular Structure of Surface Active Salt Solutions: Photoelectron spectroscopy and molecular dynamics simulations of aqueous tetrabutyl-ammonium iodide. Journal of Physical Chemistry B, 108 (2004) 14558. Abstract. Pdf version.

84. Slavicek, P.; Jungwirth, P: Photodissociation of hydrogen halides in a cryogenic rare gas environment: A complex approach to simulations of cluster experiments. In: Theory of chemical reaction dynamics. NATO Science Series II (Vol. 145). Lagana, A; Lendvay, G. (eds.), Kluwer, Amsterdam, 2004, p. 467. Abstract. Gzipped postscript.

83. Svozil, D.; Havlas, Z.; Jungwirth, P.: Electron binding to nucleic acid bases. Experimental and theoretical studies. Collection of Czechoslovak Chemical Communication, 69 (2004) 1395. Abstract. Pdf version.

82. Ronen, S.; Nachtigallova, D.; Schmidt, B.; Jungwirth, P.: Non-adiabatic chemical reaction triggered by electron photodetachment: An ab initio quantum dynamical study. Physical Review Letters, 93 (2004) 048301. Abstract. Pdf version.

81. Sindelka, M.; Spirko, V.; Jungwirth, P; Wang, F.; Mahalakshmi, S.; Jordan, K. D.: Calculation of the Photodetachment Cross Sections of the HCN- and HNC- Dipole-bound Anions as Described by a One-Electron Drude Model. Journal of Chemical Physics, 121 (2004) 1824. Abstract. Pdf version.

80. Vrbka, L.; Mucha, M.; Minofar, B.; Jungwirth, P.; Brown, E. C.; Tobias, D. J.: Propensity of Soft Ions for the Air/Water Interface. Current Oppinion in Interface and Colloid Science, 9 (2004) 67. Abstract. Pdf version.

79. Vacha, R.; Slavicek, P.; Mucha, M.; Finlayson-Pitts, B. J.; Jungwirth, P.: Adsorption of atmospherically relevant gases at the air/water interface: Free energy profiles of aqueous solvation of N2, O2, O3, OH, H2O, HO2, and H2O2. Journal of Physical Chemistry A, 108 (2004) 11573. Abstract. Pdf version.

78. Yang, X.; Kiran, B.; Wang, X.-B.;Wang, L.-S.; Mucha, M; Jungwirth, P.: Solvation of the Azide Anion (N3-) in Water Clusters and Aqueous Interfaces: A Combined Investigation by Photoelectron Spectroscopy, Density Functional Calculations, and Molecular Dynamics Simulations. Journal of Physical Chemistry A, 108 (2004) 7820. Abstract. Pdf version.

77. Yang, X.; Fu, Y.-J.; Slavicek, P.; Mucha, M; Jungwirth, P.; Wang, L.-S.: Solvent-mediated folding of a doubly charged anion. Journal of the American Chemical Society, 126 (2004) 876. Abstract. Pdf version.

76. Kadlec, F.; Kadlec, C.; Kuzel, P.; Slavicek, P.; Jungwirth, P.: Optical pump-terahertz probe spectroscopy of dyes in solutions: Probing the dynamics of liquid solvent or solid precipitate? Journal of Chemical Physics, 120 (2004) 912. Abstract. Pdf version.

75. Slavicek, P.; Jungwirth, P.; Lewerenz, M.; Nahler, N. H.; Farnik, M.; Buck, U.: Photodissociation of hydrogen iodide on the surface of large argon clusters: The orientation of the librational wavefunction and the scattering from the cluster cage. Journal of Chemical Physics, 120 (2004) 4498. Abstract. Gzipped postscript.

74. Mucha, M.; Hrobarik, T.; Jungwirth, P.: Surface tension from molecular dynamics simulations: Adsorption at the gas-liquid interface. Israel Journal of Chemistry, 43 (2003) 393. Abstract. Pdf version.

73. Slavicek, P.; Jungwirth, P.; Lewerenz, M.; Nahler, N. H.; Farnik, M.; Buck, U.: Pick-up and photodissociation of hydrogen halides in floppy neon clusters. Journal of Physical Chemistry A, 107 (2003) 7743. Abstract. Pdf version.

72. Salvador, P.; Curtis, J. E.; Tobias, D. J.; Jungwirth, P.: Polarizability of the nitrate anion and its solvation at the air/water interface. Physical Chemistry Chemical Physics, 5 (2003) 3752. Abstract. Word version.

71. Nahler, N. H.; Baumfalk, R.; Buck, U.; Vach, H.; Slavicek, P.; Jungwirth, P.: Photodissociation of HBr in and on Arn clusters: The role of the position of the molecule. Physical Chemistry Chemical Physics, 5 (2003) 3394. Abstract. Pdf version.

70. Roeselova, M.; Jungwirth, P; Tobias, D. J.; Gerber, R. B.: Impact, trapping, and accomodation of hydroxyl radical and ozone at salt aerosol surfaces: A molecular dynamics study. Journal of Physical Chemistry B, 107 (2003) 12690. Abstract. Gzipped postscript (without figures).

69. Jungwirth, P.; Buch, V.: Van der Waals attraction and coalescence of aqueous salt nanodroplets. Collection of Czechoslovak Chemical Communication, 68 (2003) 2283. Abstract. Gzipped postscript.

68. Mucha, M.; Jungwirth, P.: Salt crystallization from an evaporating aqueous solution by molecular dynamics simulations. Journal of Physical Chemistry B, 107 (2003) 8271. Abstract. Word version.

67. Jungwirth P.: Aerosols and the chemistry of the atmosphere (in Czech). Vesmir, 82 (2003) 196. Word version.

66. Jungwirth, P.: Physical properties and atmospheric reactivity of aqueous sea salt micro-aerosols. in: Water in confining geometries (Cluster Physics Series). Buch, V.; Devlin, J. P. (Eds.), Springer Verlag, p. 277 (2003). Abstract. Gzipped postscript (without figures).

65. Jungwirth, P.; Curtis, J. E.; Tobias, D. J.: Polarizability and aqueous solvation of sulfate dianion. Chemical Physics Letters, 367 (2003) 704. Abstract. Gzipped postscript.

64. Jungwirth, P.; Gerber, R. B.; Ratner, M. A: Quantum simulations of vibrational dephasing of molecules in a cryogenic environment: HArF in an Argon Cluster. Israel Journal of Chemistry, 42 (2002) 157. Abstract. Gzipped postscript.

63. Roeselova, M.; Mucha, M.; Schmidt, B; Jungwirth, P.: Quantum dynamics and spectroscopy of electron photodetachment in Cl-...H2O and Cl-...D2O complexes. Journal of Physical Chemistry A, 106 (2002) 12229. Abstract. Gzipped postscript (without figures).

62. Sindelka, M.; Spirko, V.; Jungwirth, P.: Electrons weakly bound to hydrogen bonded clusters: A pseudopotential model including dispersion interactions Journal of Chemical Physics, 117 (2002) 5113. Abstract. Gzipped postscript.

61. Jungwirth, P.; Tobias, D. J.: Ions at the air/water interface. (Feature Article) Journal of Physical Chemistry B, 106 (2002) 6361. Abstract. Gzipped postscript (without figures).

60. Bradforth, S. E.; Jungwirth, P.: The excited states of iodide anions in water: A comparison of the electronic structure in clusters and in bulk solution. Journal of Physical Chemistry A, 106 (2002) 1286. Abstract. Pdf version.

59. Jungwirth, P.; Tobias, D. J.: Chloride anion on aqueous clusters, at the air-water interface, and in liquid water: Solvent effects on Cl^- polarizability. Journal of Physical Chemistry A, 106 (2002) 379. Abstract. Gzipped postscript.

58. Jungwirth, P.; Krylov, A. I.: Small doped ^3He clusters: A systematic quantum chemistry approach to fermionic nuclear wavefunctions and energies. Journal of Chemical Physics, 114 (2001) 10214. Abstract. Gzipped postscript.

57. Jungwirth, P.; Tobias, D. J.: The molecular structure of salt solutions: A new view of the interface with implications for heterogeneous atmospheric chemistry. Journal of Physics Chemistry B, 105 (2001) 10468. Abstract. Gzipped Word version.

56. Zdanska, P.; Nachtigallova, D.; Nachtigall, P.; Jungwirth, P.: Nonadiabatic interactions between the ground and low-lying excited electronic states: Vibronic states of the Cl-HCl complex. Journal of Chemical Physics, 114 (2001) 5974. Abstract. Gzipped postscript.

55. Tobias, D. J.; Jungwirth, P.; Parrinello, M.: Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl-(H2O)6 complex. Journal of Chemical Physics, 114 (2001) 7036. Abstract. Word version (without figures).

54. Jungwirth P.: Chemical oscillations based on photoautocatalysis of ozone. Chemical Physics Letters, 342 (2001) 287. Abstract. Gzipped PostScript.

53. Slavicek, P.; Roeselova, M.; Jungwirth, P.; Schmidt, B.: Preference of cluster isomers as a result of quantum delocalization: Potential energy surfaces and intermolecular vibrational states of Ne...HBr, Ne...HI, and HI(Ar)n (n=1-6). Journal of Chemical Physics, 114 (2001) 1539. Abstract. Gzipped PostScript.

52. Jungwirth, P.; Tobias, D.: Surface effects on aqueous ionic solvation: A molecular dynamics simulation study of NaCl at the air/water interface from infinite dilution to saturation. Journal of Physical Chemistry B, 104 (2000) 7702. Abstract. Gzipped PostScript.

51. Slavicek, P.; Zdanska, P.; Jungwirth, P.; Baumfalk, R.; Buck, U.: Size effects on photodissociation and caging of hydrogen bromide inside or on the surface of large inert clusters: From one to three icosahedral argon layers. Journal of Physical Chemistry A, 104 (2000) 7793. Abstract. Gzipped PostScript.

50. Kratochvil, M.; Engkvist, O.; Vacek, J.; Jungwirth, P.; Hobza, P.: Methylated uracil dimers: Potential energy and free energy surfaces. Physical Chemistry Chemical Physics, 2 (2000) 2419. Abstract.

49. Roeselova, M.; Kaldor, U.; Jungwirth, P.: Ultrafast dynamics of chlorine-water and bromine-water radical complexes following electron photodetachment in their anionic precursors. Journal of Physical Chemistry A, 104 (2000) 6523. Abstract. Gzipped PostScript.

48. Zdanska, P.; Slavicek, P.; Jungwirth, P.: HCl photodissociation on argon clusters: Effects of sequential solvation and librational preexcitation. Journal of Chemical Physics, 112 (2000) 10761. Abstract. Gzipped PostScript.

47. Pittner, J.; Jungwirth, P.: Potential energy curves for the ground and low-lying excited states of IBr calculated with relativistic effective core potentials and spin-orbit interactions. Chemical Physics Letters, 321 (2000) 281. Abstract. Gzipped PostScript.

46. Knipping, E. M.; Lakin, M. J.; Foster, K. L.; Jungwirth, P.; Tobias, D. J.; Gerber, R. B.; Dabdub, D.; Finlayson-Pitts, B. J.: Experiments and simulations of ion-enhanced interfacial chemistry on aqueous NaCl aerosols. Science, 288 (2000) 301. Abstract. Word version (without figures).

45. Knospe, O.; Jungwirth P.: Electron photodetachment in C60-: Quantum molecular dynamics with a non-empirical 'on-the-fly' calculated potential. Chemical Physics Letters, 317 (2000) 529. Abstract. Gzipped PostScript.

44. Jungwirth P.; Spirko, V.: Double tunneling: An overlooked quantum effect in anionic molecular clusters. Physical Review Letters, 84 (2000) 1140. Abstract. Gzipped PostScript.

43. Jungwirth P.: How many waters are necessary to dissolve a rock salt molecule? Journal of Physical Chemistry A, 104 (2000) 145. Abstract. Gzipped PostScript.

42. Jungwirth P.: Chemistry in real time (in Czech). Vesmir, 79(1) (2000) 26.

41. Jungwirth P.; Gerber, R. B.: Quantum molecular dynamics of ultrafast processes in large polyatomic systems. Chemical Reviews, 99 (1999) 1583. Abstract. Gzipped PostScript.

40. Jungwirth P.; Roeselova, M.; Gerber, R. B.: Optimal coordinates for separable approximations in quantum dynamics of polyatomic systems: Coordinate choice criteria and error estimates. Journal of Chemical Physics, 110 (1999) 9833. Abstract. Gzipped PostScript.

39. Zdanska, P.; Schmidt, B.; Jungwirth, P.: Photolysis of hydrogen chloride embedded in the first argon solvation shell: Rotational control and quantum dynamics of photofragments. Journal of Chemical Physics, 110 (1999) 6246. Abstract. Gzipped PostScript.

38. Slavicek, P.; Nachtigallova, D.; Jungwirth, P.: First electronically excited state of the water-argon complex: an analytical fit to the CASPT2 potential. Chemical Physics Letters, 300 (1999) 561. Abstract. Gzipped PostScript.

37. Jungwirth P.; Gerber, R. B.: New methods in quantum molecular dynamics of large polyatomic systems. in: Computational Molecular Dynamics: Challenges, Methods, Ideas; Lecture Notes in Computational Science and Engeneering 4, ed. P. Deuflhard et al., Springer, Berlin, 1999, p. 365. Abstract. Gzipped PostScript.

36. Jungwirth, P.; Zdanska, P.; Schmidt, B.: Librational control of photochemical reactions in small clusters. Journal of Physical Chemistry A, 102 (1998) 7241. Abstract. Gzipped PostScript.

35. Roeselova, M; Jacoby, G.; Kaldor, U.; Jungwirth, P.: Relaxation of chlorine anions solvated in small water clusters upon electron photodetachment: The three lowest potential energy surfaces of the neutral Cl...H2O complex. Chemical Physics Letters, 293 (1998) 309. Abstract.

34. Kratochvil, M.; Engkvist, O.; Sponer, J.; Jungwirth, P.; Hobza, P.: Uracil dimer: Potential energy and free energy surfaces. Ab initio beyond Hartree-Fock and empirical potential studies. Journal of Physical Chemistry A, 102 (1998) 6921. Abstract.

33. Jungwirth, P.: Librational control of reactions in large clusters. Chemical Physics Letters, 289 (1998) 324. Abstract. Gzipped PostScript.

32. Nachtigallova, D.; Slavicek, P.; Nachtigall, P.; Jungwirth, P.: Water photolysis in rare gas environment: The CASPT2 excited state H2O(A~)-Ar potential. Collection of Czechoslovak Chemical Communication, 63 (1998) 1321. Abstract. Gzipped PostScript.

31. Gerber, R. B.; Jungwirth, P.; Fredj E.; Rom A. Y.: Quantum molecular dynamics simulations of processes in large clusters: Methods and Applications. in: Modern methods for multidimensional dynamics computations in chemistry, ed. D. L. Thompson, World Scientific, Singapore, NJ, 1998, p. 238. Abstract. Gzipped PostScript.

30. Jungwirth, P.; Schmidt, B.; Moiseyev, N.: Vibrationally resolved spectra from short time quantum molecular dynamics by the Filter-Diagonalization method. Chemical Physics Letters, 280 (1997) 177. Abstract. Gzipped PostScript.

29. Jungwirth, P; Schmidt, B.: Quantum dynamics following electron photodetachment in the I-Ar2 complex: How good are new separable and non-separable simulation methods? Chemical Physics Letters, 275 (1997) 127. Abstract. Gzipped PostScript.

28. Jungwirth, P.; Fredj, E.; Gerber, R. B.: Quantum molecular dynamics of large systems beyond separable approximation: The configuration interaction classical separable potential method. Journal of Chemical Physics, 107 (1997) 8963. Abstract. Gzipped PostScript.

27. Jungwirth, P.; Fredj, E.; Zdanska, P.; Gerber, R. B.: Quantum dynamics of large polyatomic systems using classical separable potentials: The computational implementation. Computers&Chemistry, 21 (1997) 419. Abstract. Gzipped PostScript.

26. Hrouda, V.; Bally, T.; Carsky, P.; Jungwirth, P.: The C4H4+ potential energy surface. 2. The Jahn-Teller stabilization of ionized tetrahedrane and its rearrangement to cyclobutadiene radical cation. Journal of Physical Chemistry A, 101 (1997) 3918. Abstract.

25. Jungwirth, P.: Femtochemistry (in Czech). Vesmir, 76(3) (1997) 136.

24. Schmidt, B.; Jungwirth, P.: Vibrational line shifts of hydrogen halides in a rare gas environment: HF/DF and HCl/DCl in Ar matrices and clusters. Chemical Physics Letters, 259 (1996) 62. Abstract.

23. Schmidt, B.; Jungwirth, P.; Gerber. R. B.: Quantum dynamics of photodissociation of hydrogen halides in rare gas matrices. I. The initial state. in: Femtochemistry, ed. Chergui, M., World Scientific, Singapore, 1996, p. 637. Abstract.

22. Gerber R. B.; Jungwirth, P.; Fredj E.; Krylov A.: Quantum molecular dynamics simulations of processes in many-atom systems. in: Femtochemistry, ed. Chergui, M., World Scientific, Singapore, 1996, p. 166. Abstract.

21. Jungwirth, P.; Fredj, E.; Gerber, R.B.: Ultrafast quantum dynamics and resonance Raman spectroscopy of photoexcited I2(B) in large argon and xenon clusters. Journal of Chemical Physics, 104 (1996) 9332. Abstract.

20. Jungwirth, P.; Gerber, R.B.: Quantum dynamics simulations of nonadiabatic processes in many-atom systems: photoexcited Ba(Ar)10 and Ba(Ar)20 clusters. Journal of Chemical Physics, 104 (1996) 5803. Abstract.

19. Jungwirth, P.; Gerber, R.B.: Quantum dynamics of many-atom systems by the classically based separable potential (CSP) method: calculations for I-(Ar)12 in full dimensionality. Journal of Chemical Physics, 102 (1995) 8855. Abstract.

18. Jungwirth, P.; Gerber, R.B.: Quantum dynamics of large polyatomic systems using a classically based separable potential method. Journal of Chemical Physics, 102 (1995) 6046. Abstract.

17. Roeselova, M.; Bally, T.; Jungwirth, P.; Carsky, P.: Cyclobutadiene radical cation. An ab initio study of the Jahn-Teller surface. Chemical Physics Letters, 234 (1995) 395. Abstract.

16. Jungwirth, P.; Zahradnik, R.: Association and dissociation of nonpolar and polar van der Waals pairs in water. Manifestation of the hydrophobic and hydrophilic effect. Journal of Physical Chemistry, 98 (1994) 1328. Abstract.

15. Zahradnik R; Jungwirth P; Urban J; Polasek M.: Stability of charge-transfer complexes of CS2 with PH3 and its derivatives - ab initio MRSDCI/CASSCF study. Helvetica Chimica Acta, 77 (1994) 1810. Abstract.

14. Jungwirth P; Zahradnik R.: Liquid state processes and computer experiments - from physics to chemistry (in Czech). Chemicke listy, 88 (1994) 69.

13. Jungwirth P; Zahradnik R.: The entropy driven hydrophobic effect as a function of solute solvent interactions - a molecular dynamics study. Chemical Physics Letters, 217 (1994) 319. Abstract.

12. Jungwirth, P.; Zahradnik, R.: Is the water-induced potential of mean torsion of n-butane transferable to longer n-alkanes?. Chemical Physics Letters, 212 (1993) 211. Abstract.

11. Jungwirth, P.; Zahradnik, R.: On the stability of XH3-YH3 charge-transfer complexes (X=B,Al,Ga,In and Y=N, or P for X=B,Al): an ab initio study. THEOCHEM, 102 (1993) 317.

10. Jungwirth, P.; Carsky, P.; Bally, T.: The C4H8+ potential energy surface. I. The cyclobutane radical cation. Journal of the American Chemical Society, 115 (1993) 5776. Abstract.

9. Jungwirth, P.; Bally, T.: The C4H8+ potential energy surface. II. The (C2H2)2+ complex cation and its reaction to the radical cations of cyclobutane and 1-butene. Journal of the American Chemical Society, 115 (1993) 5783. Abstract.

8. Jungwirth, P.; Carsky, P.; Bally, T.: The Jahn-Teller potential energy surface of H4+. Chemical Physics Letters, 195 (1992) 371. Abstract.

7. Gutman I; Todorovic D; Vuckovic M; Jungwirth P.: Modelling spontaneous chiral stereoselection - the Frank mechanism with racemization. Journal of the Chemical Society-Faraday Transactions, 88 (1992) 1123. Abstract.

6. Jungwirth P; Stussi D; Weber J.: Modelization of the protonation of ferrocene using an effective potential parametrized from local-spin density and Hartree-Fock calculations. Chemical Physics Letters, 190 (1992) 29. Abstract.

5. Jungwirth P; Gutman I.: Origin of biomolecular chirality. The Frank model with racemization. Journal of the Serbian Chemical Society, 56 (1991) 253. Abstract.

4. Jungwirth P; Zahradnik R.: CPT theorem in chemistry (in Czech). Chemicke listy, 85 (1991) 562.

3. Skala, L.; Jungwirth, P.: Theory of excitation energy transfer in the primary processes of photosynthesis. II. Group symmetry analysis of the bacterial light-harvesting complex. Chemical Physics, 137 (1989) 93. Abstract.

2. Jungwirth, P.; Skala, L.; Zahradnik, R.: The parity non-conserving energy difference between enantiomers and a consequence of the CPT theorem for molecule-antimolecule pairs. Chemical Physics Letters, 161 (1989) 502. Abstract.

1. Jungwirth, P.; Skala, L.: Exact solution of the Schrodinger equation for the infinite linear chain with a single trap. Physica Status Solidi B, 147 (1988) K149.