Articles in journals

Methane-Rare Gas Interaction Potentials from Scattering Experiments
G. Liuti, F. Pirani ,U. Buck, and B. Schmidt
Chem. Phys. 126 (1), 1-6 (1988) 

Two- and Three-Body Forces in the Interaction of He Atoms with Xe Overlayers Adsorbed on (0001) Graphite
R. A. Aziz, U. Buck, H. Jonsson, J. C. Ruiz-Suarez , B. Schmidt , G. Scoles, M. J. Slaman, and J. Xu
J. Chem. Phys. 91 (10), 6477-6493 (1989)
Erratum: J. Chem. Phys. 93 (6), 4492 (1990)

The Structure of C2H4 Clusters from Theoretical Interaction Potentials and Vibrational Predissociation Data
R. Ahlrichs, S. Brode, U. Buck, M. DeKieviet, Ch. Lauenstein, A. Rudolph, and B. Schmidt
Z. Phys. D. 15 (4), 341-351 (1990)

Calculation of Vibrational Line Shifts for Molecular Dimers
U. Buck and B. Schmidt
J. Mol. Liqu. 46, 181-196 (1990)

A Perturbation Approach to Predict the Infrared Spectra of Small Molecular Clusters Applied to Methanol
U. Buck and B. Schmidt
J. Chem. Phys. 98 (12), 9410-9424 (1993)

Structure and Photodissociation Spectra of Mixed Ethene-Acetone Clusters
U. Buck, M. Hobein, and B. Schmidt
J. Chem. Phys. 98 (12), 9425-9431 (1993)

Structural Transitions and Thermally Averaged Infrared Spectra of Small Methanol Clusters
U. Buck, B. Schmidt, and J. G. Siebers
J. Chem. Phys. 99 (12), 9428-9437 (1993) 

Reactive Collisions as a Signature for Meltinglike Transitions in Clusters
B. Schmidt and R. B. Gerber
Phys. Rev. Lett. 72 (15), 2490-2493 (1994) 

Solvation Effects on Association Reactions in Microclusters:
Classical Trajectory Study of H+Cl(Ar)n
B. Schmidt and R. B. Gerber
J. Chem. Phys. 101 (1), 343-355 (1994)

Frequency Shifts in Infrared Spectra of Ethylene Clusters
U. Buck and B. Schmidt
J. Chem. Phys. 101 (7), 6365-6366 (1994)

From Torsional Spectra to Hamiltonians and Dynamics:
Effects of Coupled Bright and Dark States of 9-(N-Carbazolyl) Anthracene
J. Manz, B. Proppe, and B. Schmidt
Z. Phys. D 34 (2), 111-118 (1995)

Nonadiabatic Effects in the Photodissociation and Electronic Spectroscopy of HMn(CO)3(dab):
Quantum Wave Packet Dynamics Based on ab-initio Potentials
K. Finger, C. Daniel, P. Saalfrank, and B. Schmidt
J. Phys. Chem. 100 (9), 3368-3376 (1996)

Cluster Growth From the Gas Phase:
Associative Collisions of Small Alkali Halide Aggregates
B. Meißner, B. Schmidt, and R. S. Berry
Z. Phys. Chem. 195 (1-2), 237-251 (1996)

State-Selective Control For Vibrational Excitation and Dissociation of Diatomic Molecules With Shaped Ultrashort Laser Pulses
M. V. Korolkov, G. K. Paramonov, and B. Schmidt
J. Chem. Phys. 105 (5), 1862-1879 (1996)

Vibrational Line Shifts of Hydrogen Halides in a Rare Gas Environment:
HF/DF and HCl/DCl in Ar Matrices and Clusters
B. Schmidt and P. Jungwirth
Chem. Phys. Lett. 259 (1-2), 62-68 (1996)

An Explicit and Symplectic Integrator for Quantum-Classical Molecular Dynamics
P. Nettesheim, F. A. Bornemann, B. Schmidt, and Ch. Schütte
Chem. Phys. Lett. 256 (6), 581-588 (1996)

Vibrationally State Selective Photoassociation by Infrared Picosecond Laser Pulses:
Model Simulations for O + H → OH(v)
M. V. Korolkov, J. Manz, G. K. Paramonov, and B. Schmidt
Chem. Phys. Lett. 260 (5-6), 604-610 (1996)

Quantum Dynamical Aspects of Rotationally and Vibrationally Mediated Photochemistry in Matrices and at Surfaces:
HCl/DCl in Ar, and NH3/ND3 at Cu(111)
J. Manz, P. Saalfrank, and B. Schmidt
J. Chem. Soc. Faraday Trans. 93 (5), 957-967 (1997)

Femtosecond Quantum Dynamics of Photoassociation Reactions:
The Exciplex Formation of Mercury
P. Backhaus and B. Schmidt
Chem. Phys. 217 (2-3), 131-143 (1997)

Infrared Picosecond Laser Control of Acceleration of Neutral Atoms:
Model Simulations for the Collision Pair O + H
M. V. Korolkov and B. Schmidt
Chem. Phys. Lett. 272 (1-2), 96-102 (1997)

Effect of Rotations and Shape Resonances on Photoassociation and Photoacceleration by Ultrashort Infrared Laser Pulses
P. Backhaus, J. Manz, and B. Schmidt
J. Phys. Chem. A 102 (23), 4118-4128 (1998)

Quantum Dynamics Following Electron Photodetachment in the I-Ar2 Complex:
How Good are New Separable and Non-Separable Simulation Methods?
P. Jungwirth and B. Schmidt
Chem. Phys. Lett. 275 (3-4), 127-136 (1997)

Ionization of Rydberg Atoms in THz-Laser Fields at the Transition from Low to High Scaled Frequencies
S. Ring, B. Schmidt and H. Baumgärtel
Eur. Phys. J. D 3 (2), 155-158 (1998)

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

Librational Control of Photochemical Reactions in Small Clusters
P. Jungwirth, P. Zdánská, and B. Schmidt
J. Phys. Chem. A 102 (37), 7241-7244 (1998)

Vibrationally State-Selective Laser Pulse Control of Electronic Branching in OH (X 2Π/A 2Σ+) Photoassociation
M. V. Korolkov and B. Schmidt
Chem. Phys. 237 (1-2), 123-138 (1998)

Quantum Dynamics of HF Photodissociation in Icosahedral Ar12HF Clusters:
Rotational Control of the Hydrogen Atom Cage Exit
B. Schmidt
Chem. Phys. Lett. 301 (3-4), 207-216 (1999)

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

Control of Photoassociation Yield:
A Quantum Dynamical Study of the Mercury System to Explore the Role of Pulse Duration from Nanoseconds to Femtoseconds
P. Backhaus, B. Schmidt, and M. Dantus
Chem. Phys. Lett. 306 (1-2), 18-24 (1999)

Solution of the Time-Dependent Schrödinger Equation for Highly Symmetric Potentials
B. Schmidt and P. Zdánská
Comp. Phys. Comm. 127 (2-3), 290-308 (2000)

A Reflection Principle for the Control of Molecular Photodissociation in Solids:
Model Simulation for F2 in Ar
R. B. Gerber, M. V. Korolkov, J. Manz, M. Y. Niv, and B. Schmidt
Chem. Phys. Lett. 327 (1-2), 76-84 (2000)

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)
P. Slavícek, M. Roeselová, P. Jungwirth, and B. Schmidt
J. Chem. Phys. 114 (4), 1539-1548 (2001)

Photodissociation Dynamics of Molecular Fluorine in an Argon Matrix Induced by Ultrashort Laser Pulses
G. Chaban, R. B. Gerber, M. V. Korolkov, J. Manz, M. Y. Niv, and B. Schmidt
J. Phys. Chem. A 105 (12), 2770-2782 (2001)

A Theoretical Model for Molecules Interacting with Intense Laser Pulses:
The Floquet-Based Quantum-Classical Liouville Equation
I. Horenko, B. Schmidt, and Ch. Schütte
J. Chem. Phys. 115 (13), 5733-5743 (2001)

Vibrational Overtones and Rotational Structure of HCl in Rare Gas Matrices
V. Berghof, M. Martins, B. Schmidt, and N. Schwentner
J. Chem. Phys. 116 (21), 9364-9373 (2002)

Time-Resolved Dual Fluorescence of 1-Phenylpyrrole in Acetonitrile:
Molecular Dynamics Simulations of Solvent Response to Twisted Intramolecular Charge Transfer
J. Manz, B. Proppe, and B. Schmidt
Phys. Chem. Chem. Phys. 4 (10), 1876-1881 (2002)

Spin-Orbit Induced Association under Ultrafast Laser Pulse Control
M. V. Korolkov and B. Schmidt
Chem. Phys. Lett. 361 (5-6), 432-438 (2002)

Multidimensional Classical Liouville Dynamics with Quantum Initial Conditions
I. Horenko, B. Schmidt, and Ch. Schütte
J. Chem. Phys. 117 (10), 4643-4650 (2002)

Quantum-Classical Liouville Approach to Molecular Dynamics:
Surface Hopping Gaussian Phase-Space Packets
I. Horenko, Ch. Salzmann, B. Schmidt, and Ch. Schütte
J. Chem. Phys. 117 (24), 11075-11088 (2002)

Quantum Dynamics and Spectroscopy of Electron Photodetachment in Cl-...H2O and Cl-...D2O Complexes
M. Roeselová, M. Mucha, B. Schmidt, and P. Jungwirth
J. Phys. Chem. A 106 (51), 12229-12241 (2002)

Quantum Molecular Dynamics Driven by Short and Intense Light Pulses:
Towards the Limits of the Floquet Picture
M. V. Korolkov and B. Schmidt
Comp. Phys. Comm. 161 (1-2), 1-17 (2004)

Quantum Ignition of Intramolecular Rotation by Means of IR+UV Laser Pulses
Y. Fujimura, L. González, D. Kröner, J. Manz, I. Mehdaoui, and B. Schmidt
Chem. Phys. Lett. 386 (4-6), 248-253 (2004)

Fully Adaptive Propagation of Quantum-Classical Liouville Dynamics
I. Horenko, M. Weiser, B. Schmidt, and Ch. Schütte
J. Chem. Phys. 120 (19), 8913-8923 (2004)

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

Photodynamics and Ground State Librational States of ClF Molecule in Solid Ar.
Comparison of Experiment and Theory
T. Kiljunen, M. Bargheer, M. Gühr, N. Schwentner, and B. Schmidt
Phys. Chem. Chem. Phys. 6 (11), 2932-2939 (2004)

Nonadiabatic Effects on Peptide Vibrational Dynamics Induced by Conformational Changes
J. Antony, B. Schmidt, and Ch. Schütte
J. Chem. Phys. 122 (1), 014309 (2005)

Intense-Field Alignment of Molecules Confined in Octahedral Fields
T. Kiljunen, B. Schmidt, and N. Schwentner
Phys. Rev. Lett. 94 (12), 123003 (2005)

Anharmonic Midinfrared Vibrational Spectra of Benzoic Acid Monomer and Dimer
J. Antony, G. v. Helden, G. Meijer, and B. Schmidt
J. Chem. Phys. 123 (1), 014305 (2005)

Aligning and Orienting Molecules Trapped in Octahedral Crystal Fields
T. Kiljunen, B. Schmidt, and N. Schwentner
Phys. Rev. A 72 (5), 053415 (2005)

Optical Resolution of Oriented Enantiomers via Photodissociation:
Quantum Model Simulations for H2POSD
L. González, J. Manz, B. Schmidt, and M. F. Shibl
Phys. Chem. Chem. Phys. 7 (24), 4096-4101 (2005)

Time-Dependent Alignment of Molecules Trapped in Octahedral Crystal Fields
T. Kiljunen, B. Schmidt, and N. Schwentner
J. Chem. Phys. 124 (16), 164502 (2006)

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

Quantum Dynamics of a Plane Pendulum
M. Leibscher and B. Schmidt
Phys. Rev. A 80 (1), 012510 (2009)

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

State Selection in Non-Resonantly Excited Wave Packets by Tuning from Non-Adiabatic to Adiabatic Interaction
N. Owschimikow, B. Schmidt, and N. Schwentner
Phys. Rev. A 80 (5), 053409 (2009)

Conformations and Vibrational Spectra of a Model Tripeptide:
Change of Secondary Structure upon Micro-Solvation
H. Zhu, M. Blom, I. Compagnon, A. M. Rijs, S. Roy, G. v. Helden, and B. Schmidt
Phys. Chem. Chem. Phys. 12 (14), 3415-3425 (2010)

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

Cross Sections for Rotational Decoherence of Perturbed Nitrogen Measured via Decay of Laser-Induced Alignment
N. Owschimikow, F. Königsmann, J. Maurer, Ph. Giese, A. Ott, B. Schmidt, and N. Schwentner
J. Chem. Phys. 133 (4), 044311 (2010)

Fragmentation due to Centrifugal Forces in the Photodissociation of H2+ in Intense Laser Fields
M. Fischer, U. Lorenz, B. Schmidt, and R. Schmidt
Phys. Rev. A 84 (03), 033422 (2011)

Laser-Induced Alignment and Anti-Alignment of Rotationally Excited Molecules
N. Owschimikow, B. Schmidt, and N. Schwentner
Phys. Chem. Chem. Phys. 13 (19), 8671-8680 (2011)

Dimension Reduction by Balanced Truncation:
Application to Light-Induced Control of Open Quantum Systems
B. Schäfer-Bung, C. Hartmann, B. Schmidt, and Ch. Schütte
J. Chem. Phys. 135 (1), 014112 (2011)

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

Peptide Salt Bridge Stability:
From Gas Phase via Microhydration to Bulk Water Simulations
E. Pluharova, O. Marsalek, B. Schmidt, and P. Jungwirth
J. Chem. Phys. 137 (18), 185101 (2012)

Anisotropy of the Water-Carbon Interaction:
Molecular Simulations of Water in Low-Diameter Carbon Nano-Tubes
G. Pérez-Hernández and B. Schmidt
Phys. Chem. Chem. Phys. 15 (14), 4995-5006 (2013)

Adaptive Spectral Clustering with Application to Tripeptide Conformation Analysis
F. Haack, K. Fackeldey, S. Röblitz, O. Scharkoi, M. Weber, and B. Schmidt
J. Chem. Phys. 139 (19), 194110 (2013)

Ab Initio Molecular Dynamics Approach to a Quantitative Description of Ion Pairing in Water
E. Pluharova, O. Marsalek, B. Schmidt, and P. Jungwirth
J. Phys. Chem. Lett. 4 (23), 4177-4181 (2013)
Erratum: J. Phys. Chem. Lett. 6 (20), 4089 (2015)

Maximum Tunneling Velocities in Symmetric Double Well Potentials
J. Manz, A. Schild, B. Schmidt, and Yonggang Yang
Chem. Phys. 442, 9-17 (2014)

Topology of Surfaces for Molecular Stark Energy, Alignment and Orientation Generated by Combined Permanent and Induced Electric Dipole Interactions
B. Schmidt and B. Friedrich
J. Chem. Phys. 140 (6), 064317 (2014)

Supersymmetry and Eigensurface Topology of the Planar Quantum Pendulum
B. Schmidt and B. Friedrich
Front. Physics. 2, 37 (2014)

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

Rotationally Adiabatic Pair Interactions of para- and ortho-Hydrogen with the Halogen Molecules F2, Cl2 and Br2
M. Berg, A. Accardi, B. Paulus, and B. Schmidt
J. Chem. Phys. 141 (7), 074303 (2014)

Supersymmetry and Eigensurface Topology of the Spherical Quantum Pendulum
B. Schmidt and B. Friedrich
Phys. Rev. A 91 (2), 022111 (2015)

Molecular Dynamics Simulations of Proton-Ordered Water Confined in Low-Diameter Carbon Nanotubes
S. Li and B. Schmidt
Phys. Chem. Chem. Phys. 17 (11), 7303-7316 (2015)

Curvature-Dependent Adsorption of Water Inside and Outside Armchair Carbon Nanotubes
S. Lei, B. Paulus, S. Li, and B. Schmidt
J. Comp. Chem. 37 (14), 1313-1320 (2016)

WavePacket: A Matlab Package for Numerical Quantum Dynamics.
I: Closed Quantum Systems and Discrete Variable Representations
B. Schmidt and U. Lorenz
Comp. Phys. Comm. 213, 223-234 (2017)

Conditional Quasi-Exact Solvability of the Quantum Planar Pendulum and its Anti-Isospectral Hyperbolic Counterpart
S. Becker, M. Mirahmadi, B. Schmidt, K. Schatz, and B. Friedrich
Eur. Phys. J. D 71 (6), 149 (2017)

Calcium Ions in Aqueous Solutions:
Accurate Force Field Description Aided by Ab Initio Molecular Dynamics and Neutron Scattering
T. Martinek, E. Duboué-Dijon, Š. Timr, Ph. E. Mason, K. Baxová, H. E. Fischer, B. Schmidt, E. Pluhařová, and P. Jungwirth
J. Chem. Phys. 148 (22), 222813 (2018, Editors' Choice)

WavePacket: A Matlab Package for Numerical Quantum Dynamics.
II: Open Quantum Systems, Optimal Control, and Model Reduction
B. Schmidt and C. Hartmann
Comp. Phys. Comm. 228, 229-244 (2018)

Symmetric Tops Subject to Combined Electric Fields:
Conditional Quasi-Solvability via the Quantum Hamilton-Jacobi Theory
K. Schatz, B. Friedrich, S. Becker, B. Schmidt
Phys. Rev. A 97 (5), 053417 (2018)

Dynamics of Polar Polarizable Rotors Acted Upon by Unipolar Electromagnetic Pulses:
From the Sudden to the Adiabatic Regime
M. Mirahmadi, B. Schmidt, M. Karra, and B. Friedrich
J. Chem. Phys. 149 (17), 174109 (2018)

Replica-Exchange MD simulations of Two-Dimensional Water in Graphene Nanocapillaries:
Rhombic Versus Square Structures, Proton Ordering, and Phase Transitions
S. Li and B. Schmidt
Phys. Chem. Chem. Phys. 21 (32), 17640-17654 (2019)

WavePacket: A Matlab package for numerical quantum dynamics.
III: Quantum-classical simulations and surface hopping trajectories
B. Schmidt, R. Klein, and L. Cancissu Araujo
J. Comp. Chem. 40 (30), 2677-2688 (2019)

Model Reduction of Controlled Fokker-Planck and Liouville-von Neumann Equations
P. Benner, T. Breiten, C. Hartmann, and B. Schmidt
J. Comp. Dyn. 7 (1), 1-33 (2020)

Quantum Dynamics of a Planar Rotor Driven by Suddenly Switched Combined Aligning and Orienting Interactions
M. Mirahmadi, B. Schmidt, and B. Friedrich
New J. Phys. 23 (6), 063040 (2021)

Quantum Dynamics of a Polar Rotor Acted upon by an Electric Rectangular Pulse of Variable Duration
M. Karra, B. Friedrich, and B. Schmidt
Mol. Phys. 119 (17-18), e1966111 (2021)

Solving the Time-Independent Schrödinger Equation for Chains of Coupled Excitons and Phonons using Tensor Trains
P. Gelß, R. Klein, S. Matera, and B. Schmidt
J. Chem. Phys. 156 (2), 024109 (2022)

Mapping Atomic Trapping in an Optical Superlattice onto the Libration of a Planar Rotor in Electric Fields
M. Mirahmadi, B. Friedrich, B. Schmidt, and J. Pérez-Ríos
New J. Phys. 25 (2), 023024 (2023)

WaveTrain: A Python Package for Numerical Quantum Mechanics of Chain-Like Systems Based on Tensor Trains
J. Riedel, P. Gelß, R. Klein, and B. Schmidt
J. Chem. Phys. 158 (16), 164801 (2023)

Quantum Dynamics of Coupled Excitons and Phonons in Chain-Like Systems:
Tensor Train Approaches and Higher-Order Propagators
P. Gelß, S. Matera, R. Klein, and B. Schmidt
arXiv:2302.03568 (2023)

FSSH-2: Fewest Switches Surface Hopping with Robust Switching Probability
L. Araujo, C. Lasser, and B. Schmidt
J. Chem. Theo. Comp. 29 (9), 3413-3419 (2024)

Optimal Control of Conveyor-Mode Spin-Qubit Shuttling in a Si/SiGe Quantum Bus in the Presence of Charged Defects
L. Ermoneit, B. Schmidt, Th. Koprucki, J. Fuhrmann, T. Breiten, A. Sala, N. Ciroth, R. Xue, L. R. Schreiber, and M. Kantner
WIAS Preprint No. 3082 (2023)