Items where Subject is "Physical Sciences > Chemistry > Physical Chemistry"

A

Accardi, A. and Schmidt, B. (2014) Quantum effects on translation and rotation of molecular chlorine in solid para-hydrogen. (Unpublished)

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

Assmann, M. and Pérez-Hernández, G. and González, L. (2010) On the Light-Driven Isomerization of a Model Asymmetric Molecular Rotor: Conformations and Conical Intersections of 2-Cyclopentylidene-tetrahydrofuran. The Journal of Physical Chemistry A, 114 (34). pp. 9342-9348. ISSN 1089-5639

Assmann, M. and Sanz, C. S. and Pérez-Hernández, G. and Worth, G. A. and González, L. (2010) Excited state dynamics of a model asymmetric molecular rotor: A five-dimensional study on 2-cyclopentylidene-tetrahydrofuran. Chemical Physics, 377 (1-3). pp. 86-95. ISSN 03010104

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

B

Backhaus, P. and Manz, J. and Schmidt, B. (1997) Comment on Femtochemistry of Bimolecular Reactions from van der Waals Precursors versus Collision Pairs. In: Chemical Reactions and their Control on the Femtosecond Time Scale. Adv. Chem. Phys., 101 . Wiley, Hoboken, NJ, pp. 86-89.

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

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

Barth, I. and Manz, J. and Pérez-Hernández, G. and Sebald, P. (2008) Towards Toroidal Hydrogen Bonds. Zeitschrift für Physikalische Chemie, 222 (8-9). pp. 1311-1331. ISSN 0942-9352

Bastian, G and Vogelsang, A and Schiffmann, C (2010) Isotopic Superlattices for Perfect Phonon Reflection. Journal of Electronic Materials, 39 (9). p. 1769. ISSN 0361-5235

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

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

Billesbølle, C. B. and Krüger, M. B. and Shi, L. and Quick, M. and Li, Z. and Stolzenberg, S. and Kniazeff, J. and Gotfryd, K. and Mortensen, J. S. and Javitch, J. A. and Weinstein, H. and Loland, C.J. and Gether, U. (2015) Substrate-induced Unlocking of the Inner Gate Determines the Catalytic Efficiency of a Neurotransmitter:Sodium Symporter. Journal of Biological Chemistry, 290 (44). p. 26725. ISSN 0021-9258

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.

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

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

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

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

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

C

Christen, M. and Keller, B. and van Gunsteren, W. F. (2007) Local elevation on the dihedral angles to improve the J-values. Journal of Biomolecular NMR, 39 . pp. 265-273.

D

Devanathan, R. and Venkatnathan, A. and Rousseau, R. and Dupuis, M. and Frigato, T. and Gu, W. and Helms, V. (2010) Atomistic Simulation of Water Percolation and Proton Hopping in Nafion Fuel Cell Membrane. J. Phys. Chem. B, 114 (43). pp. 13681-13690.

Devereux, M. and Plattner, N. and Meuwly, M. (2009) Application of Multipolar Charge Models and Molecular Dynamics Simulations to Study Stark Shifts in Inhomogeneous Electric Fields†. The Journal of Physical Chemistry A, 113 (47). pp. 13199-13209. ISSN 1089-5639

Doll, J. D. and Gubernatis, J. E. and Plattner, N. and Meuwly, M. and Dupuis, P. and Wang, H. (2009) A spatial averaging approach to rare-event sampling. The Journal of Chemical Physics, 131 (10). p. 104107. ISSN 00219606

E

Enciso , M. and Schütte, Ch. and Delle Site, L. (2013) pH-dependent coarse-grained model of peptides. Soft Matter, 9 (26). pp. 6118-6127.

F

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

Fischer, M. and Lorenz, U. and Schmidt, B. and Schmidt, R. (2011) Fragmentation due to centrifugal forces in the photodissociation of H2+ in intense laser fields. Phys. Rev. A, 84 (3). 033422.

Friedrich, B. and Herschbach, D. and Kais, S. and Schmidt, B. (2018) Molecules enhanced by electromagnetic fields. SciTech Europa Quarterly, 27 . pp. 48-49.

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.

G

Gu, W. and Frigato, T. and Straatsma, T. P. and Helms, V. (2007) Dynamic Protonation Equilibrium of Solvated Acetic Acid. Angew. Chem. Int. Ed., 46 (16). pp. 2939-2943.

H

Haack, F. and Fackeldey, K. and Röblitz, S. and Scharkoi, O. and Weber, M. and Schmidt, B. (2013) Adaptive spectral clustering with application to tripeptide conformation analysis. J. Chem. Phys., 139 (19). p. 194110.

Haack, F. and Röblitz, S. and Scharkoi, O. and Schmidt, B. and Weber, M. (2010) Adaptive spectral clustering for conformation analysis. In: ICNAAM 2010: International Conference of Numerical Analysis and Applied Mathematics. AIP Conf. Proc. (1281). AIP, pp. 1585-1588.

Hédin, F. and Plattner, N. and Doll, J. D. and Meuwly, M. (2014) Spatial Averaging: Sampling Enhancement for Exploring Configurational Space of Atomic Clusters and Biomolecules. Journal of Chemical Theory and Computation, 10 (10). pp. 4284-4296. ISSN 1549-9618

J

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.

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.

K

Karra, M. and Friedrich, B. and Schmidt, B. (2021) Quantum dynamics of a polar rotor acted upon by an electric rectangular pulse of variable duration. Molecular Physics, 119 . e1966111. ISSN 0026-8976

Keller, B. (2009) Algorithms for the Analysis of Biomolecular Simulations: Ensemble Averages, Marginal Distributions, Clustering and Markov Models. PhD thesis, ETH Zürich.

Keller, B. and Christen, M. and Oostenbrink, C. and van Gunsteren, W. F. (2007) On using oscillating time-dependent restraints in MD simulation. Journal Of Biomolecular NMR, 37 . pp. 1-14.

Keller, B. and Gattin, Z. and van Gunsteren, W. F. (2010) What stabilizes the 3_14-helix in beta^3-peptides? A conformational analysis using molecular simulation. PROTEINS: Structure, Function, and Bioinformatics, 78 (7). pp. 1677-1690.

Kenfack, A. and Marquardt, F. and Paramonov, G. K. and Barth, I. and Lasser, C. and Paulus, B. (2010) Initial-state dependence of coupled electronic and nuclear fluxes in molecules. Phys. Rev. A, 81 (5). 052502.

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

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

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

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

Krekeler, C. and Delle Site, L. (2017) Towards open boundary molecular dynamics simulation of ionic liquids. Physical Chemistry Chemical Physics, 6 (19). pp. 4701-4709. ISSN 1463-9076

Kupfer, S. and Pérez-Hernández, G. and González, L. (2012) Singlet oxygen generation versus O–O homolysis in phenyl-substituted anthracene endoperoxides investigated by RASPT2, CASPT2, CC2, and TD-DFT methods. Theoretical Chemistry Accounts, 131 (12). ISSN 1432-881X

L

Lei, Shulai and Paulus, B. and Li, Shujuan and Schmidt, B. (2016) Curvature-dependent adsorption of water inside and outside armchair carbon nanotubes. J. Comp. Chem., 37 (14). pp. 1313-1320.

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

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

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

M

Manz, C. and Kobitski, A. and Samanta, A. and Keller, B.G. and Jäschke, A. and Nienhaus, G.U. (2017) Single-molecule FRET reveals the energy landscape of the full-length SAM-I riboswitch. Nat. Chem. Biol., 13 . pp. 1172-1178.

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

Manz, J. and Saalfrank, P. and Schmidt, B. (1997) 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. Chem. Soc. Faraday Trans., 93 (5). pp. 957-967.

Mardt, A. and Pasquali, L. and Wu, H. and Noé, F. (2018) VAMPnets: Deep learning of molecular kinetics. Nat. Comm., 9 . p. 5.

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.

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.

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.

Matute, R. A. and Contreras, R. and Pérez-Hernández, G. and González, L. (2008) The Chromophore Structure of the Cyanobacterial Phytochrome Cph1 As Predicted by Time-Dependent Density Functional Theory. The Journal of Physical Chemistry B, 112 (51). pp. 16253-16256. ISSN 1520-6106

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

Menz, S. and Latorre, J.C. and Schütte, Ch. and Huisinga, W. (2012) Hybrid Stochastic–Deterministic Solution of the Chemical Master Equation. SIAM Interdisciplinary Journal Multiscale Modeling and Simulation (MMS), 10 (4). pp. 1232-1262.

Mirahmadi, M. and Schmidt, B. and Friedrich, B. (2021) Quantum dynamics of a planar rotor driven by suddenly switched combined aligning and orienting interactions. New Journal of Physics, 23 (06). 063040. ISSN 1367-2630

Mirahmadi, M. and Schmidt, B. and Karra, M. and Friedrich, B. (2018) Dynamics of polar polarizable rotors acted upon by unipolar electromagnetic pulses: From the sudden to the adiabatic regime. J. Chem. Phys., 149 (17). p. 174109.

N

Nikitin, A. and Wulkow, M. and Schütte, Ch. (2013) Modeling of Free Radical Styrene/Divinylbenzene Copolymerization with the Numerical Fractionation Technique. Macromolecular Theory and Simulation, 22 (9). pp. 475-489.

Noé, F. and Clementi, C. (2017) Collective variables for the study of long-time kinetics from molecular trajectories: theory and methods. Curr. Opin. Struct. Biol., 43 . pp. 141-147.

O

Olsson, Simon and Wu, H. and Paul, F. and Clementi, C. and Noé, F. (2017) Combining experimental and simulation data of molecular processes via augmented Markov models. Proc. Natl. Acad. Sci. USA, 114 . pp. 8265-8270.

Owschimikow, N. and Königsmann, F. and Maurer, J. and Giese, Ph. and Ott, A. and Schmidt, B. and Schwentner, N. (2010) Cross sections for rotational decoherence of perturbed nitrogen measured via decay of laser-induced alignment. J. Chem. Phys., 133 (4). 044311.

Owschimikow, N. and Schmidt, B. and Schwentner, N. (2011) Laser-induced alignment and anti-alignment of rotationally excited molecules. Phys. Chem. Chem. Phys., 13 (19). pp. 8671-8680.

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

P

Paul, F. and Wehmeyer, C. and Abualrous, E. T. and Wu, H. and Crabtree, M. D. and Schöneberg, J. and Clarke, J. and Freund, C. and Weikl, T. and Noé, F. (2017) Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations. Nat. Comm., 8 (1095).

Plattner, N. and Doll, J. D. and Meuwly, M. (2013) Overcoming the Rare Event Sampling Problem in Biological Systems with Infinite Swapping. Journal of Chemical Theory and Computation, 9 (9). pp. 4215-4224. ISSN 1549-9618

Plattner, N. and Meuwly, M. (2008) Atomistic Simulations of CO Vibrations in Ices Relevant to Astrochemistry. ChemPhysChem, 9 (9). pp. 1271-1277. ISSN 14394235

Plattner, N. and Meuwly, M. (2014) The effect of classical and quantum dynamics on vibrational frequency shifts of H2 in clathrate hydrates. The Journal of Chemical Physics, 140 (2). 024311. ISSN 0021-9606

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.

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.

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.

Pérez-Hernández, G. and González, L. (2010) Mechanistic insight into light-driven molecular rotors: a conformational search in chiral overcrowded alkenes by a pseudo-random approach. Physical Chemistry Chemical Physics, 12 (38). pp. 12279-12289. ISSN 1463-9076

Pérez-Hernández, G. and González, L. and Serrano-Andrés, L. (2008) Rydberg or Valence? The Long-Standing Question in the UV Absorption Spectrum of 1,1′-Bicyclohexylidene. ChemPhysChem, 9 (17). p. 2544. ISSN 14394235

Pérez-Hernández, G. and González-Vázquez, J. and González, L. (2012) IR Spectrum of FHF–and FDF–Revisited Using a Spectral Method in Four Dimensions. The Journal of Physical Chemistry A, 116 (46). pp. 11361-11369. ISSN 1089-5639

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

Q

Qu, Z.-W. and Zhu, H. (2010) Do Anionic Titanium Dioxide Nano-Clusters Reach Bulk Band Gap? A Density Functional Theory Study. J. Comp. Chem., 31 (10). pp. 2038-2045.

Qu, Z.-W. and Zhu, H. and May, V. and Schinke, R. (2009) Time-Dependent Density Functional Theory Study of the Electronic Excitation Spectra of Chlorophyllide a and Pheophorbide a in Solvents. J. Phys. Chem. B, 113 (14). pp. 4817-4825.

R

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

S

Sbailò, L. and Noé, F. (2017) An efficient multi-scale Green's Functions Reaction Dynamics scheme. J. Chem. Phys., 147 . p. 184106. ISSN 0021-9606, ESSN: 1089-7690

Schiffmann, C and Sebastiani, D (2011) Artificial Bee Colony Optimization of Capping Potentials for Hybrid Quantum Mechanical/Molecular Mechanical Calculations. Journal of Chemical Theory and Computation, 7 (5). p. 1307. ISSN 1549-9618

Schiffmann, C and Sebastiani, D (2011) Hydrogen bond networks: Structure and dynamics via first-principles spectroscopy. physica status solidi (b), 249 (2). p. 368. ISSN 03701972

Schmidt, B. and Lorenz, U. (2014) WavePacket 5.0: A Matlab program package for quantum-mechanical wavepacket propagation and time-dependent spectroscopy. Freely available at SourceForge.net.

Schmidt, B. and Lorenz, U. (2016) WavePacket 5.2: A Matlab program package for quantum-mechanical wavepacket propagation and time-dependent spectroscopy. Freely available at SourceForge.net.

Schmidt, B. and Lorenz, U. (2017) WavePacket: A Matlab package for numerical quantum dynamics. I: Closed quantum systems and discrete variable representations. Comp. Phys. Comm., 213 . pp. 223-234.

Schmidt, B. (1997) Comment on Photodissociation of HCl in Ar_n clusters. In: Dynamics of Electronically Excited States in Gaseous, Cluster and Condensed Media. Faraday Discussions, 108 . Roy. Soc. Chem., pp. 331-333.

Schmidt, B. (1998) Making and Breaking of Chemical Bonds: Dynamics of elementary reactions from gas phase to condensed phase. Other thesis, Free University Berlin.

Schmidt, B. (1988) Messungen differentieller, elastischer Wirkungsquerschnitte an den Systemen He-Kr, He-Xe. Masters thesis, Universität Göttingen.

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

Schmidt, B. (1992) Struktur und Spektren von Molekülclustern. PhD thesis, Universität Göttingen.

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

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

Schmidt, B. and Hartmann, C. (2018) WavePacket: A Matlab package for numerical quantum dynamics. II: Open quantum systems, optimal control, and model reduction. Comp. Phys. Comm., 228 . pp. 229-244.

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.

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

Schäfer-Bung, B. and Mitrić, R. and Bonačić-Koutecký, V. (2006) Photostabilization of ultracold Rb2 molecules by optimal control. J. Phys. B, 39 (19). S1043-S1053.

Schöneberg, J. and Lehmann, M. and Ullrich, A. and Posor, Y. and Lo, W.-T. and Lichtner, G. and Schmoranzer, J. and Haucke, V. and Noé, F. (2017) Lipid-mediated PX-BAR domain recruitment couples local membrane constriction to endocytic vesicle fission. Nat. Comm., 8 . p. 15873.

Schütte, Ch. and Noé, F. and Lu, Jianfeng and Sarich, M. and Vanden-Eijnden, E. (2011) Markov State Models Based on Milestoning. J. Chem. Phys., 134 (20). p. 204105.

Schütte, Ch. and Wulkow, M. (2010) A Hybrid Galerkin–Monte-Carlo Approach to Higher-Dimensional Population Balances in Polymerization Kinetics. Macromol. React. Eng., 4 (9-10). pp. 562-577.

W

Wang, H. and Schütte, Ch. and Zhang, P. (2012) Error Estimate of Short-Range Force Calculation in the Inhomogeneous Molecular Systems. Phys. Rev. E, 86 (02). 026704.

Wehmeyer, C. and Falk von Rudorff, G. and Wolf, S. and Kabbe, G. and Schärf, D. and Kühne, T. D. and Sebastiani, D. (2012) Foraging on the potential energy surface: A swarm intelligence-based optimizer for molecular geometry. The Journal of Chemical Physics, 137 (19). p. 194110. ISSN 00219606

Wehmeyer, C. and Schrader, M. and Andrienko, D. and Sebastiani, D. (2013) Water-Free Proton Conduction in Hexakis(p-Phosphonatophenyl)benzene Nanochannels. The Journal of Physical Chemistry C, 117 (23). p. 12366. ISSN 1932-7447

Weiss, M. E. R. and Paulus, F. and Steinhilber, D. and Nikitin, A. and Haag, R. and Schütte, Ch. (2012) Estimating Kinetic Parameters for the Spontaneous Polymerization of Glycidol at Elevated Temperatures. MACROMOLECULAR THEORY and SIMULATIONS, 21 (7). pp. 470-481.

Wendler, K. and Dommert, F. and Zhao, Y.Y. and Berger, R. and Holm, C. and Delle Site, L. (2012) Ionic Liquids studied across different Scales: A Computational Perspective. Faraday Discussions, 154 . pp. 111-132.

Wu, H. and Prinz, J.-H. and Noé, F. (2015) Projected Metastable Markov Processes and Their Estimation with Observable Operator Models. J. Chem. Phys., 143 (14). p. 144101.

X

Xavier , D. and Keller, B. and van Gunsteren, W. F. (2010) Comparing geometric and kinetic cluster algorithms for molecular simulation data. J. Chem. Phys., 132 (7). 074110.

Z

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.

Zhu, H. and May, V. (2009) Mixed Quantum Classical Simulations of Electronic Excitation Energy Transfer and Related Optical Spectra: Supramolecular Pheophorbide-a Complexes in Solution. In: Energy Transfer Dynamics in Biomaterial Systems. Series in Chemical Physics, 93 (http://dx.doi.org/10.1007/978-3-642-02306-4_2). Springer, pp. 35-71. ISBN 978-3-642-02306

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

Zhu, H. and Röder, B. and May, V. (2009) Time and frequency resolved spontaneous emission from supramolecular pheophorbide-a complexes: A mixed quantum classical computation. Chem. Phys., 362 (1-2). pp. 19-26.