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2018

Martinek, T. and Duboué-Dijon, E. and Timr, S. and Mason, Ph. E. and Baxová, K. and Fischer, H. E. and Schmidt, B. and Pluharova, E. and Jungwirth, P. (2018) Calcium Ions in Aqueous Solutions: Accurate Force Field Description Aided by Ab Initio Molecular Dynamics and Neutron Scattering. J. Chem. Phys., 148 (22). p. 222813.

2014

Pluharova, E. and Baer, M. and Mundy, Ch. and Schmidt, B. and Jungwirth, P. (2014) Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics. J. Phys. Chem. Lett., 5 (13). pp. 2235-2240.

2013

Pluharova, E. and Marsalek, O. and Schmidt, B. and Jungwirth, P. (2013) Ab Initio Molecular Dynamics Approach to Quantitative Description of Ion Pairing in Water. J. Phys. Chem. Lett., 4 (23). pp. 4177-4181.

2012

Pluharova, E. and Marsalek, O. and Schmidt, B. and Jungwirth, P. (2012) Peptide salt bridge stability: From gas phase via microhydration to bulk water simulations. J. Chem. Phys., 137 (18). p. 185101.

Buchholz, M. and Goletz, Ch.-M. and Grossmann, F. and Schmidt, B. and Heyda, J. and Jungwirth, P. (2012) Semiclassical Hybrid Approach to Condensed Phase Molecular Dynamics: Application to the I2Kr17 Cluster. J. Phys. Chem. A, 116 (46). pp. 11199-11210.

2010

Marsalek, O. and Uhlig, F. and Frigato, T. and Schmidt, B. and Jungwirth, P. (2010) Dynamics of Electron Localization in Warm vs. Cold Water Clusters. Phys. Rev. Lett., 105 (4). 043002.

Marsalek, O. and Frigato, T. and VandeVondele, J. and Bradforth, P. E. and Schmidt, B. and Schütte, Ch. and Jungwirth, P. (2010) Hydrogen Forms in Water by Proton Transfer to a Distorted Electron. J. Phys. Chem. B, 114 (2). pp. 915-920.

2008

Frigato, T. and VandeVondele, J. and Schmidt, B. and Schütte, Ch. and Jungwirth, P. (2008) 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. J. Phys. Chem. A, 112 (27). pp. 6125-6133.

2004

Ronen, S. and Nachtigallova, D. and Schmidt, B. and Jungwirth, P. (2004) Non-Adiabatic Chemical Reaction Triggered by Electron Photodetachment: An ab initio Quantum Dynamical Study. Phys. Rev. Lett., 93 (4). 048301.

2002

Roeselova, M. and Mucha, M. and Schmidt, B. and Jungwirth, P. (2002) Quantum dynamics and spectroscopy of photodetachment in Cl-...H2O and Cl-...D2O complexes. J. Phys. Chem. A, 106 (51). pp. 12229-12241.

2001

Slavicek, P. and Roeselova, M. and Jungwirth, P. and Schmidt, B. (2001) 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). J. Chem. Phys., 114 (4). pp. 1539-1548.

1999

Zdanska, P. and Schmidt, B. and Jungwirth, P. (1999) Photolysis of Hydrogen Chloride Embedded in the First Argon Solvation Shell: Rotational Control and Quantum Dynamics of Photofragments. J. Chem. Phys., 110 (13). pp. 6246-6256.

1998

Jungwirth, P. and Zdanska, P. and Schmidt, B. (1998) Librational control of photochemical reactions in small clusters. J. Phys. Chem. A, 102 (37). pp. 7241-7244.

1997

Jungwirth, P. and Schmidt, B. (1997) Quantum dynamics following electron photodetachment in the I-Ar2 complex: How Good Are New Separable and Non-Separable Simulation Methods? Chem. Phys. Lett., 275 (3-4). pp. 127-136.

Jungwirth, P. and Schmidt, B. and Moiseyev, N. (1997) Vibrationally Resolved Spectra from Short Time Quantum Molecular Dynamics by the Filter-Diagonalization Method. Chem. Phys. Lett., 280 (3-4). pp. 177-184.

1996

Schmidt, B. and Jungwirth, P. and Gerber, R. B. (1996) Quantum Dynamics of the Photodissociation of Hydrogen Halides in Rare Gas Matrices. I. The Initial State. In: Ultrafast Chemical and Physical Processes in Molecular System. World Scientific, Singapore, pp. 637-640.

Schmidt, B. and Jungwirth, P. (1996) Vibrational Line Shifts of Hydrogen Halides in a Rare Gas Environment: HF/DF and HCl/DCl in Ar Matrices and Clusters. Chem. Phys. Lett., 259 (1-2). pp. 62-688.