Publications
Cover pictures
Key publications
R. Ovcharenko, X. Xu, B. P. Fingerhut, “Scalable distributed memory implementation of the quasi-adiabatic propagator path integral” Journal of Chemical Theory and Computation 22, 3810–3826 (2026).
DOIJ. Schauss, A. Kundu, B. P. Fingerhut, T. Elsaesser, “Magnesium contact ions stabilize the tertiary structure of transfer RNA: electrostatics mapped by two-dimensional infrared spectra and theoretical simulations” The Journal of Physical Chemistry B 125, 740–747 (2021).
DOIA. Ghalgaoui, B. P. Fingerhut, K. Reimann, T. Elsaesser, M. Woerner, “Terahertz Polaron Oscillations of Electrons Solvated in Liquid Water” Physical Review Letters 126, 097401 (2021).
DOIF. Dahms, B. P. Fingerhut, E. T. Nibbering, E. Pines, T. Elsaesser, “Large-amplitude transfer motion of hydrated excess protons mapped by ultrafast 2D IR spectroscopy” Science 357, 491–495 (2017).
DOIM. Kowalewski, B. P. Fingerhut, K. E. Dorfman, K. Bennett, S. Mukamel, “Simulating coherent multidimensional spectroscopy of nonadiabatic molecular processes: From the infrared to the X-ray regime” Chemical reviews 117, 12165–12226 (2017).
DOIPublications
2026
N. Acharyya, M. Richter, B. P. Fingerhut,
“Coherent dynamics of the spin-boson model in the ultra-strong coupling regime”
The Journal of chemical physics 165, 044114 (2026).
DOI
L. Christanell, K. König, J. Holzinger, A. K. Schütz, B. P. Fingerhut,
“Molecular Origin of 31P NMR Chemical Shifts of Phosphate Groups with Bivalent Counterions”
The Journal of Physical Chemistry B 130, 6106–6119 (2026).
DOI
F. L. Pointner, S. Reiter, B. P. Fingerhut, R. de Vivie-Riedle,
“MonicaMD: Molecules and internal cluster analysis of molecular dynamics simulations”
Journal of Chemical Information and Modeling 66, 5940–5952 (2026).
DOI
J. Zhang, C. Jaschke, B. P. Fingerhut, T. Elsaesser,
“Transient Electronic Polarizability of β-Carotene from Ultrafast Terahertz Stark Spectroscopy”
The Journal of Physical Chemistry Letters 17, 1613 (2026).
DOI
Key paper
R. Ovcharenko, X. Xu, B. P. Fingerhut,
“Scalable distributed memory implementation of the quasi-adiabatic propagator path integral”
Journal of Chemical Theory and Computation 22, 3810–3826 (2026).
DOI
2025
R. Ovcharenko, B. Fingerhut,
“Numerically efficient quasi-adiabatic propagator path integral approach with two independent non-commuting baths”
The Journal of Chemical Physics 163 (2025).
DOI
M. Stierle, C. Jaschke, D. J. Grenda, M. T. Peschel, T. Pickl, N. Gessner, P. Nuernberger, B. P. Fingerhut, C. Ochsenfeld, R. de Vivie-Riedle et al.,
“Enantioselective Photochemical Generation of a Short-Lived, Twisted Cycloheptenone Isomer: Catalytic Formation, Detection, and Consecutive Chemistry”
Angewandte Chemie 137, e202501433 (2025).
DOI
2024
A. Kundu, B. P. Fingerhut, T. Elsaesser,
“Hydration structure and dynamics of phosphoric acid and its anions—Ultrafast 2D-IR spectroscopy and ab initio molecular dynamics simulations”
The Journal of Chemical Physics 161 (2024).
DOI
J. Zhang, P. Singh, D. Engel, B. P. Fingerhut, M. Broser, P. Hegemann, T. Elsaesser,
“Ultrafast terahertz Stark spectroscopy reveals the excited-state dipole moments of retinal in bacteriorhodopsin”
Proceedings of the National Academy of Sciences 121, e2319676121 (2024).
DOI
2023
P. Singh, J. Zhang, D. Engel, B. P. Fingerhut, T. Elsaesser,
“Transient terahertz stark effect: a dynamic probe of electric interactions in polar liquids”
The Journal of Physical Chemistry Letters 14, 5505 (2023).
DOI
2022
A. Kundu, S. I. Mamatkulov, F. N. Brünig, D. J. Bonthuis, R. R. Netz, T. Elsaesser, B. P. Fingerhut,
“Short-Range Cooperative Slow-down of Water Solvation Dynamics Around SO42––Mg2+ Ion Pairs”
ACS Physical Chemistry Au 2, 506–514 (2022).
DOI
P. Singh, J. Zhang, A. Ghalgaoui, K. Reimann, B. P. Fingerhut, M. Woerner, T. Elsaesser,
“Coherent polaron dynamics of electrons solvated in polar liquids”
PNAS Nexus 1, pgac078 (2022).
DOI
M. Woerner, B. P. Fingerhut, T. Elsaesser,
“Field-Induced Electron Generation in Water: Solvation Dynamics and Many-Body Interactions”
The Journal of Physical Chemistry B 126, 2621–2634 (2022).
DOI
2021
B. P. Fingerhut,
“The mutual interactions of RNA, counterions and water–quantifying the electrostatics at the phosphate–water interface”
Chemical Communications 57, 12880–12897 (2021).
DOI
B. P. Fingerhut, J. Schauss, A. Kundu, T. Elsaesser,
“Contact pairs of RNA with magnesium ions-electrostatics beyond the Poisson-Boltzmann equation”
Biophysical Journal 120, 5322–5332 (2021).
DOI
M. Osswald, B. P. Fingerhut,
“Electron Transfer-Induced Active Site Structural Relaxation in 64-Photolyase of Drosophila melanogaster”
The Journal of Physical Chemistry B 125, 8690–8702 (2021).
DOI
T. Elsaesser, J. Schauss, A. Kundu, B. P. Fingerhut,
“Phosphate vibrations probe electric fields in hydrated biomolecules: spectroscopy, dynamics, and interactions”
The Journal of Physical Chemistry. B 125, 3899 (2021).
DOI
Key paper
A. Ghalgaoui, B. P. Fingerhut, K. Reimann, T. Elsaesser, M. Woerner,
“Terahertz Polaron Oscillations of Electrons Solvated in Liquid Water”
Physical Review Letters 126, 097401 (2021).
DOI
E. Kozari, M. Sigalov, D. Pines, B. P. Fingerhut, E. Pines,
“Infrared and NMR spectroscopic fingerprints of the asymmetric H7+ O3 complex in solution”
ChemPhysChem 22, 716–725 (2021).
DOI
Key paper
J. Schauss, A. Kundu, B. P. Fingerhut, T. Elsaesser,
“Magnesium contact ions stabilize the tertiary structure of transfer RNA: electrostatics mapped by two-dimensional infrared spectra and theoretical simulations”
The Journal of Physical Chemistry B 125, 740–747 (2021).
DOI
2020
N. Acharyya, R. Ovcharenko, B. P. Fingerhut,
“On the role of non-diagonal system–environment interactions in bridge-mediated electron transfer”
The Journal of Chemical Physics 153 (2020).
DOI
B. Fingerhut,
“Quantendynamik offener Systeme, Trendbericht Theoretische Chemie 2020, Teil 3”
Nachrichten aus der Chemie 68, 57–60 (2020).
DOI
M. Richter, B. P. Fingerhut,
“Regulatory Impact of the C-Terminal Tail on Charge Transfer Pathways in Drosophila Cryptochrome”
Molecules 25, 4810 (2020).
DOI
A. Ghalgaoui, L. Koll, B. Schütte, B. P. Fingerhut, K. Reimann, M. Woerner, T. Elsaesser,
“Field-induced tunneling ionization and terahertz-driven electron dynamics in liquid water”
The journal of physical chemistry letters 11, 7717–7722 (2020).
DOI
B. P. Fingerhut, J. Schauss, A. Kundu, T. Elsaesser,
“Aqueous Contact Ion Pairs of Phosphate Groups with Na+, Ca2+ and Mg2+–Structural Discrimination by Femtosecond Infrared Spectroscopy and Molecular Dynamics Simulations”
Zeitschrift für Physikalische Chemie 234, 1453–1474 (2020).
DOI
A. Kundu, J. Schauss, B. P. Fingerhut, T. Elsaesser,
“Change of Hydration Patterns upon RNA Melting Probed by Excitations of Phosphate Backbone Vibrations”
The Journal of Physical Chemistry B 124, 2132–2138 (2020).
DOI
2019
J. Schauss, A. Kundu, B. P. Fingerhut, T. Elsaesser,
“Contact Ion Pairs of Phosphate Groups in Water: Two-Dimensional Infrared Spectroscopy of Dimethyl Phosphate and ab Initio Simulations”
The Journal of Physical Chemistry Letters 10, 6281–6286 (2019).
DOI
B. P. Fingerhut, T. Elsaesser,
“Noncovalent Interactions of Hydrated DNA and RNA Mapped by 2D-IR Spectroscopy”
Coherent Multidimensional Spectroscopy, 171–195 (2019).
DOI
S. Bai, V. Balevicius Jr, E. Bittner, Y. Cheng, M. Chergui, J. Cina, N. das Neves Rodrigues, A. Datta, J. Dawlaty, A. Dodin et al.,
“Energy and charge-transfer in natural photosynthesis: general discussion”
Faraday Discussions 216, 133–161 (2019).
DOI
A. Kundu, F. Dahms, B. P. Fingerhut, E. T. Nibbering, E. Pines, T. Elsaesser,
“Hydrated Excess Protons in Acetonitrile/Water Mixtures: Solvation Species and Ultrafast Proton Motions”
The journal of physical chemistry letters 10, 2287–2294 (2019).
DOI
M. Richter, B. P. Fingerhut,
“Coupled excitation energy and charge transfer dynamics in reaction centre inspired model systems”
Faraday discussions 216, 72–93 (2019).
DOI
J. Schauss, F. Dahms, B. P. Fingerhut, T. Elsaesser,
“Phosphate–Magnesium Ion Interactions in Water Probed by Ultrafast Two-Dimensional Infrared Spectroscopy”
The journal of physical chemistry letters 10, 238–243 (2019).
DOI
2018
A. Kundu, F. Dahms, B. P. Fingerhut, E. T. Nibbering, E. Pines, T. Elsaesser,
“Ultrafast vibrational relaxation and energy dissipation of hydrated excess protons in polar solvents”
Chemical Physics Letters 713, 111–116 (2018).
DOI
B. M. Pilles, B. Maerz, J. Chen, D. B. Bucher, P. Gilch, B. Kohler, W. Zinth, B. P. Fingerhut, W. J. Schreier,
“Decay Pathways of Thymine Revisited”
The Journal of Physical Chemistry A 122, 4819–4828 (2018).
DOI
E. M. Bruening, J. Schauss, T. Siebert, B. P. Fingerhut, T. Elsaesser,
“Vibrational Dynamics and Couplings of the Hydrated RNA Backbone: A Two-Dimensional Infrared Study”
The journal of physical chemistry letters 9, 583–587 (2018).
DOI
2017
Key paper
M. Kowalewski, B. P. Fingerhut, K. E. Dorfman, K. Bennett, S. Mukamel,
“Simulating coherent multidimensional spectroscopy of nonadiabatic molecular processes: From the infrared to the X-ray regime”
Chemical reviews 117, 12165–12226 (2017).
DOI
Key paper
F. Dahms, B. P. Fingerhut, E. T. Nibbering, E. Pines, T. Elsaesser,
“Large-amplitude transfer motion of hydrated excess protons mapped by ultrafast 2D IR spectroscopy”
Science 357, 491–495 (2017).
DOI
M. Richter, B. P. Fingerhut,
“Coarse-grained representation of the quasi adiabatic propagator path integral for the treatment of non-Markovian long-time bath memory”
The Journal of chemical physics 146 (2017).
DOI
Y. Liu, B. Guchhait, T. Siebert, B. P. Fingerhut, T. Elsaesser,
“Molecular couplings and energy exchange between DNA and water mapped by femtosecond infrared spectroscopy of backbone vibrations”
Structural Dynamics 4 (2017).
DOI
E. Riedle, M. K. Roos, S. Thallmair, C. F. Sailer, N. Krebs, B. P. Fingerhut, R. de Vivie-Riedle,
“Ultrafast photochemistry with two product channels: wavepacket motion through two distinct conical intersections”
Chemical Physics Letters (2017).
DOI
2016
B. P. Fingerhut, R. Costard, T. Elsaesser,
“Predominance of short range Coulomb forces in phosphate-water interactions—A theoretical analysis”
The Journal of Chemical Physics 145 (2016).
DOI
T. Siebert, B. Guchhait, Y. Liu, B. P. Fingerhut, T. Elsaesser,
“Range, Magnitude, and Ultrafast Dynamics of Electric Fields at the Hydrated DNA Surface”
The Journal of Physical Chemistry Letters 7, 3131–3136 (2016).
DOI
F. Dahms, R. Costard, E. Pines, B. P. Fingerhut, E. T. Nibbering, T. Elsaesser,
“The Hydrated Excess Proton in the Zundel Cation H5O2+: The Role of Ultrafast Solvent Fluctuations”
Angewandte Chemie International Edition 55, 10600–10605 (2016).
DOI
M. Richter, B. P. Fingerhut,
“Simulation of Multi-Dimensional Signals in the Optical Domain: Quantum-Classical Feedback in Nonlinear Exciton Propagation”
Journal of chemical theory and computation 12, 3284–3294 (2016).
DOI
W. Hua, S. Oesterling, J. D. Biggs, Y. Zhang, H. Ando, R. de Vivie-Riedle, B. P. Fingerhut, S. Mukamel,
“Monitoring conical intersections in the ring opening of furan by attosecond stimulated X-ray Raman spectroscopy”
Structural Dynamics 3 (2016).
DOI
2015
B. P. Fingerhut, T. Elsaesser, T. Tyborski, R. Costard,
“Ultrafast phosphate hydration dynamics in bulk H2O”
The Journal of Chemical Physics 142 (2015).
DOI
R. Costard, T. Tyborski, B. P. Fingerhut,
“Anharmonicities and coherent vibrational dynamics of phosphate ions in bulk H2O”
Physical Chemistry Chemical Physics 17, 29906–29917 (2015).
DOI
A. Nenov, A. Giussani, B. P. Fingerhut, I. Rivalta, E. Dumont, S. Mukamel, M. Garavelli,
“Spectral lineshapes in nonlinear electronic spectroscopy”
Physical Chemistry Chemical Physics 17, 30925–30936 (2015).
DOI
R. Costard, T. Tyborski, B. P. Fingerhut, T. Elsaesser,
“Ultrafast phosphate hydration dynamics in bulk H2O”
The Journal of Chemical Physics 142 (2015).
DOI
2014
H. Ando, B. P. Fingerhut, K. E. Dorfman, J. D. Biggs, S. Mukamel,
“Femtosecond stimulated Raman spectroscopy of the cyclobutane thymine dimer repair mechanism: A computational study”
Journal of the American Chemical Society 136, 14801–14810 (2014).
DOI
B. P. Fingerhut, K. E. Dorfman, S. Mukamel,
“Probing the Conical Intersection Dynamics of the RNA Base Uracil by UV-Pump Stimulated-Raman-Probe Signals; Ab Initio Simulations”
Journal of chemical theory and computation 10, 1172–1188 (2014).
DOI
2013
H. Ren, B. P. Fingerhut, S. Mukamel,
“Time Resolved Photoelectron Spectroscopy of Thioflavin T Photoisomerization: A Simulation Study”
The Journal of Physical Chemistry A 117, 6096–6104 (2013).
DOI
K. E. Dorfman, B. P. Fingerhut, S. Mukamel,
“Time-resolved broadband Raman spectroscopies: A unified six-wave-mixing representation”
The Journal of chemical physics 139 (2013).
DOI
S. Thallmair, B. P. Fingerhut, R. de Vivie-Riedle,
“Ground and Excited State Surfaces for the Photochemical Bond Cleavage in Phenylmethylphenylphosphonium Ions”
The Journal of Physical Chemistry A 117, 10626–10633 (2013).
DOI
O. Roslyak, B. P. Fingerhut, K. Bennett, S. Mukamel,
“Quasiparticle representation of coherent nonlinear optical signals of multi-excitons”
New Journal of Physics 15, 083049 (2013).
DOI
B. P. Fingerhut, K. E. Dorfman, S. Mukamel,
“Monitoring Nonadiabatic Dynamics of the RNA Base Uracil by UV Pump–IR Probe Spectroscopy”
The journal of physical chemistry letters 4, 1933–1942 (2013).
DOI
B. P. Fingerhut, M. Richter, J. Luo, A. Zunger, S. Mukamel,
“2D optical photon echo spectroscopy of a self-assembled quantum dot”
Annalen der Physik 525, 31–42 (2013).
DOI
C. F. Sailer, S. Thallmair, B. P. Fingerhut, C. Nolte, J. Ammer, H. Mayr, I. Pugliesi, R. de Vivie-Riedle, E. Riedle,
“A Comprehensive Microscopic Picture of the Benzhydryl Radical and Cation Photogeneration and Interconversion through Electron Transfer”
ChemPhysChem 14, 1423–1437 (2013).
DOI
K. E. Dorfman, B. P. Fingerhut, S. Mukamel,
“Broadband infrared and Raman probes of excited-state vibrational molecular dynamics: simulation protocols based on loop diagrams”
Physical Chemistry Chemical Physics 15, 12348–12359 (2013).
DOI
F. Schlawin, K. E. Dorfman, B. P. Fingerhut, S. Mukamel,
“Suppression of population transport and control of exciton distributions by entangled photons”
Nature communications 4, 1782 (2013).
DOI
2012
F. Schlawin, K. E. Dorfman, B. P. Fingerhut, S. Mukamel,
“Manipulation of two-photon-induced fluorescence spectra of chromophore aggregates with entangled photons: A simulation study”
Physical Review A—Atomic, Molecular, and Optical Physics 86, 023851 (2012).
DOI
B. P. Fingerhut, K. Heil, E. Kaya, S. Oesterling, R. de Vivie-Riedle, T. Carell,
“Mechanism of UV-induced Dewar lesion repair catalysed by DNA (6-4) photolyase”
Chemical Science 3, 1794–1797 (2012).
DOI
B. P. Fingerhut, M. Richter, J. Luo, A. Zunger, S. Mukamel,
“Dissecting biexciton wave functions of self-assembled quantum dots by double-quantum-coherence optical spectroscopy”
Physical Review B—Condensed Matter and Materials Physics 86, 235303 (2012).
DOI
B. P. Fingerhut, S. Mukamel,
“Resolving the electron transfer kinetics in the bacterial reaction center by pulse polarized 2-d photon echo spectroscopy”
The Journal of Physical Chemistry Letters 3, 1798–1805 (2012).
DOI
K. Haiser, B. P. Fingerhut, K. Heil, A. Glas, T. T. Herzog, B. M. Pilles, W. J. Schreier, W. Zinth, R. de Vivie-Riedle, T. Carell,
“Mechanismus der UV-induzierten Bildung von Dewar-Schäden in DNA”
Angewandte Chemie 124, 421–424 (2012).
DOI
B. P. Fingerhut, S. Oesterling, K. Haiser, K. Heil, A. Glas, W. J. Schreier, W. Zinth, T. Carell, R. de Vivie-Riedle,
“ONIOM approach for non-adiabatic on-the-fly molecular dynamics demonstrated for the backbone controlled Dewar valence isomerization”
The Journal of Chemical Physics 136 (2012).
DOI
F. Schlawin, K. E. Dorfman, B. P. Fingerhut, S. Mukamel,
“Manipulation of two-photon-induced fluorescence spectra of chromophore aggregates with entangled photons: A simulation study”
Physical Review A—Atomic, Molecular, and Optical Physics 86, 023851 (2012).
DOI
B. Fingerhut, T. Herzog, G. Ryseck, K. Haiser, F. Graupner, K. Heil, P. Gilch, W. Schreier, T. Carell, R. de Vivie-Riedle et al.,
“Dynamics of ultraviolet-induced DNA lesions: Dewar formation guided by pre-tension induced by the backbone”
New Journal of Physics 14, 065006 (2012).
DOI
B. P. Fingerhut, C. F. Sailer, J. Ammer, E. Riedle, R. de Vivie-Riedle,
“Buildup and Decay of the Optical Absorption in the Ultrafast Photo-Generation and Reaction of Benzhydryl Cations in Solution”
The Journal of Physical Chemistry A 116, 11064–11074 (2012).
DOI
K. Haiser, B. P. Fingerhut, K. Heil, A. Glas, T. T. Herzog, B. M. Pilles, W. J. Schreier, W. Zinth, R. de Vivie-Riedle, T. Carell,
“Mechanism of UV-induced formation of Dewar lesions in DNA”
Angewandte Chemie-International Edition 51, 408 (2012).
DOI
2010
B. P. Fingerhut, W. Zinth, R. de Vivie-Riedle,
“The detailed balance limit of photochemical energy conversion”
Physical Chemistry Chemical Physics 12, 422–432 (2010).
DOI
2008
B. P. Fingerhut, W. Zinth, R. de Vivie-Riedle,
“Design criteria for optimal photosynthetic energy conversion”
Chemical Physics Letters 466, 209–213 (2008).
DOI
B. P. Fingerhut, D. Geppert, R. de Vivie-Riedle,
“Ultrafast dissociation pathways of diphenylmethyl chloride to generate reactive carbo cations”
Chemical Physics 343, 329–339 (2008).
DOI
2005
L. T. Kaspar, B. Fingerhut, L. Ackermann,
“Titan-katalysierte intermolekulare Hydroaminierung von Vinylarenen”
Angewandte Chemie 117, 6126–6128 (2005).
DOI
L. T. Kaspar, B. Fingerhut, L. Ackermann,
“Titanium-Catalyzed Intermolecular Hydroamination of Vinylarenes”
Angewandte Chemie International Edition 44, 5972–5974 (2005).
DOI