Química Física
Departamento
University of Vienna
Viena, AustriaPublicaciones en colaboración con investigadores/as de University of Vienna (18)
2023
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Minimum in the pressure dependence of the interfacial free energy between ice Ih and water
Journal of Chemical Physics, Vol. 158, Núm. 12
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The kinetics of the ice-water interface from ab initio machine learning simulations
Journal of Chemical Physics, Vol. 158, Núm. 20
2016
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New methods: General discussion
Faraday Discussions
2014
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Ultrafast Laser-Induced Processes Described by Ab Initio Molecular Dynamics
Springer Series in Chemical Physics, Vol. 107, pp. 145-170
2012
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Erratum: SHARC - Ab initio molecular dynamics with surface hopping in the adiabatic representation including arbitrary couplings (Journal of Chemical Theory and Computation (2011) 7 (1253-1258))
Journal of Chemical Theory and Computation
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Femtosecond intersystem crossing in the DNA nucleobase cytosine
Journal of Physical Chemistry Letters, Vol. 3, Núm. 21, pp. 3090-3095
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Mixed quantum-classical dynamics in the adiabatic representation to simulate molecules driven by strong laser pulses
Journal of Physical Chemistry A
1995
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Heat capacities and concentration fluctuations in mixtures of 1,2-dibromoethane with alkanes
Journal of the Chemical Society, Faraday Transactions, Vol. 91, Núm. 13, pp. 1941-1947
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Thermodynamics of (1,4-difluorobenzene + an n-alkane) and of (hexafluorobenzene + an n-alkane)
Fluid Phase Equilibria, Vol. 110, Núm. 1-2, pp. 299-313
1994
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An ab initio calculation of the low-frequency vibrational energies of the hcl dimer
Journal of Molecular Spectroscopy, Vol. 166, Núm. 2, pp. 441-448
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Thermodynamics of liquid mixtures containing hydrocarbons and strongly polar substances:VE and CPE of {pyridine or piperidine+cyclohexane} at 298.15 K
Monatshefte für Chemie Chemical Monthly, Vol. 125, Núm. 8-9, pp. 877-885
1992
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Thermodynamics of liquid mixtures containing n-alkanes and strongly polar components: VE and CPE of mixtures with either pyridine or piperidine
Journal of Solution Chemistry, Vol. 21, Núm. 1, pp. 49-65
1989
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An ab initio semirigid bender calculation of the rotation and trans-tunneling spectra of (HF)2 and (DF)2
The Journal of Chemical Physics, Vol. 91, Núm. 9, pp. 5154-5159
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Thermodynamics of (a halogenated ethane or ethene + an n-alkane). VE and CPE of mixtures containing either 1,1,2,2-tetrachloroethane or tetrachloroethene
Fluid Phase Equilibria, Vol. 49, Núm. C, pp. 233-250
1986
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Excess molar volumes and heat capacities of (1,2,4-trichlorobenzene + an n-alkane) and (1-chloronaphthalene + an n-alkane)
Thermochimica Acta, Vol. 105, Núm. C, pp. 101-110
1985
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Excess molar heat capacity and excess molar volume of 1,6-dichlorohexane + n-octane
Thermochimica Acta, Vol. 91, Núm. C, pp. 243-248
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Excess molar quantities of (a halogenated n-alkane + an n-alkane) A comparative study of mixtures containing either 1-chlorobutane or 1,4-dichlorobutane
The Journal of Chemical Thermodynamics, Vol. 17, Núm. 12, pp. 1153-1161
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Mixtures of alkanes with polar molecules showing internal rotation: an unusual composition dependence of CpE of 1,2-dichloroethane + an n-alkane
Fluid Phase Equilibria, Vol. 20, Núm. C, pp. 47-56