P
Pavel Jungwirth
Researcher at Academy of Sciences of the Czech Republic
Publications - 346
Citations - 19119
Pavel Jungwirth is an academic researcher from Academy of Sciences of the Czech Republic. The author has contributed to research in topics: Aqueous solution & Molecular dynamics. The author has an hindex of 71, co-authored 338 publications receiving 16980 citations. Previous affiliations of Pavel Jungwirth include Lawrence Livermore National Laboratory & University of Southern California.
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On the stability of XH3YH3 charge-transfer complexes (X = B, Al, Ga, In and Y = N, or P for X = B, Al): an ab initio study
Pavel Jungwirth,Rudolf Zahradník +1 more
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Internal structure, hygroscopic and reactive properties of mixed sodium methanesulfonate-sodium chloride particles
Ying Liu,Babak Minofar,Yury Desyaterik,Enoch E. Dames,Zihua Zhu,Jeremy P. Cain,Rebecca J. Hopkins,M. K. Gilles,Hai Wang,Pavel Jungwirth,Alexander Laskin +10 more
TL;DR: Results indicate that particles undergo a two step deliquescence transition: first at ∼69% relative humidity (RH) the CH(3)SO( 3)Na shell takes up water, and then at ∼75% RH the NaCl core deliquesces.
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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
TL;DR: In this paper, a set of classical Wigner trajectories, which take into account the initial quantum rotational or librational delocalization of HBr, is generated and analyzed in terms of transient hydrogen populations inside the cluster and final kinetic energy distributions.
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Quantum molecular dynamics of large systems beyond separable approximation: The configuration interaction classical separable potential method
TL;DR: In this article, a nonseparable method for time-dependent quantum simulations of large polyatomic systems is presented and applied to the dynamics of the I2Ar17 cluster, following electronic excitation of the iodine molecule.
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Semiclassical hybrid approach to condensed phase molecular dynamics: application to the I2Kr17 cluster.
Max Buchholz,Christoph-Marian Goletz,Frank Grossmann,Burkhard Schmidt,Jan Heyda,Pavel Jungwirth +5 more
TL;DR: The vibrational decoherence dynamics of an iodine molecule in a finite krypton cluster comprising the first solvation shell is studied and a normal mode analysis allows to successively increase the complexity of the description.