58 citations · 379 across the 19 of their papers we have counts for
21 papers
Molecular origin of 31P-NMR chemical shifts of phosphate groups with bivalent counter ions
Leo Christanell, Karl-Jakob König, Julian Holzinger +2
The electrostatic interactions of phosphate groups and counter ions critically affect the structure, function and reactivity of DNA or RNA. We present a joint experimental-theoreti…
Scalable Distributed Memory Implementation of the Quasi-Adiabatic Propagator Path Integral
Roman Ovcharenko, Benjamin P. Fingerhut
The accurate simulation of dissipative quantum dynamics subject to a non-Markovian environment poses persistent numerical challenges, in particular for structured environments wher…
Numerically efficient quasi-adiabatic propagator path integral approach with two independent non-commuting baths
R. Ovcharenko, B. P. Fingerhut
Path integral methods, like the quasi-adiabatic propagator path integral (QUAPI), are widely used in general-purpose and highly accurate numerical benchmark simulations of open qua…
Field-Induced Electron Generation in Water: Solvation Dynamics and Many-Body Interactions
Michael Woerner, Benjamin P. Fingerhut, Thomas Elsaesser
The solvated electron represents an elementary quantum system in a liquid environment. Electrons solvated in water have raised strong interest because of their prototypical propert…
Structural Discrimination of Phosphate Contact Ion Pairs in Water by Femtosecond 2D-IR Spectroscopy
Achintya Kundu, Jakob Schauss, Benjamin P. Fingerhut +1
The distinct structures of contact ion pairs in water are identified. Nonlinear infrared (IR) spectroscopy and theoretical calculations allow for the separation and assignment of s…
Impact of RNA Melting on Hydrating Water Structure Mapped by Femtosecond 2D-IR Spectroscopy
Benjamin P. Fingerhut, Achintya Kundu, Jakob Schauss +1
We discern hydration geometries around the sugar-phosphate-backbone of an RNA double helix at the molecular level. RNA disordering upon melting is connected with a transition from…
Phosphate Vibrations Probe Electric Fields in Hydrated Biomolecules: Spectroscopy, Dynamics, and Interactions
Thomas Elsaesser, Jakob Schauss, Achintya Kundu +1
Electric interactions have a strong impact on the structure and dynamics of biomolecules in their native water environment. Given the variety of water arrangements in hydration she…
Terahertz Polaron Oscillations of Electrons Solvated in Liquid Water
Ahmed Ghalgaoui, Benjamin P. Fingerhut, Klaus Reimann +2
The terahertz (THz) response of solvated electrons in liquid water is studied in nonlinear ultrafast pump-probe experiments. Free electrons with concentrations from c_e = 4 to 140…
Infrared and NMR Spectroscopic Fingerprints of the Asymmetric H7+O3 Complex in Solution
Eve Kozari, Mark Sigalov, Dina Pines +2
Infrared (IR) absorption in the 1000-3700 cm-1 range and 1H NMR spectroscopy reveal the existence of an asymmetric protonated water trimer, H7+O3, in acetonitrile. The core H7+O3 m…
Magnesium Contact Ions Stabilize the Tertiary Structure of Transfer RNA: Electrostatics Mapped by Two-Dimensional Infrared Spectra and Theoretical Simulations
Jakob Schauss, Achintya Kundu, Benjamin P. Fingerhut +1
Ions interacting with hydrated RNA play a central role in defining its secondary and tertiary structure. While spatial arrangements of ions, water molecules, and phosphate groups h…
On the Role of Non-Diagonal System-Environment Interactions in Bridge-Mediated Electron Transfer
Nirmalendu Acharyya, Roman Ovcharenko, Benjamin P. Fingerhut
Bridge-mediated electron transfer (ET) between a donor and an acceptor is prototypical for the description of numerous most important ET scenarios. While multi-step ET and the inte…
Coherent Dynamics of the Off-Diagonal Spin-Boson Model in the Ultra-Strong Coupling Regime
Nirmalendu Acharyya, Martin Richter, Benjamin P. Fingerhut
Quantum mechanics describes the unitary time evolution of closed systems. In practice, every quantum system interacts with the environment leading to an irreversible loss of cohere…
Field-Induced Tunneling Ionization and Terahertz-Driven Electron Dynamics in Liquid Water
Ahmed Ghalgaoui, Lisa-Marie Koll, Bernd Schütte +4
Liquid water at ambient temperature displays ultrafast molecular motions and concomitant fluctuations of very strong electric fields originating from the dipolar H2O molecules. We…
Aqueous Contact Ion Pairs of Phosphate Groups with Na, Ca and Mg -- Structural Discrimination by Femtosecond Infrared Spectroscopy and Molecular Dynamics Simulations
Benjamin P. Fingerhut, Jakob Schauss, Achintya Kundu +1
The extent of contact and solvent shared ion pairs of phosphate groups with Na, Ca and Mg ions in aqueous environment and their relevance for the stability of pol…
Change of Hydration Patterns upon RNA Melting Probed by Excitations of Phosphate Backbone Vibrations
Achintya Kundu, Jakob Schauss, Benjamin P. Fingerhut +1
The water hydration shell has decisive impact on the structural and functional properties of RNA. Changes of RNA structure upon melting and in biochemical processes are accompanied…
Contact Ion Pairs of Phosphate Groups in Water -- Two-Dimensional Infrared Spectroscopy of Dimethyl-Phosphate and Ab-Initio Simulations
Jakob Schauss, Achintya Kundu, Benjamin P. Fingerhut +1
The interaction of phosphate groups with ions in an aqueous environment has a strong impact on the structure and folding processes of DNA and RNA. The dynamic variety of ionic arra…
Noncovalent Interactions of Hydrated DNA and RNA Mapped by 2D-IR Spectroscopy
Benjamin P. Fingerhut, Thomas Elsaesser
Biomolecules couple to their aqueous environment through a variety of noncovalent interactions. Local structures at the surface of DNA and RNA are frequently determined by hydrogen…
Hydrated Excess Protons in Acetonitrile/Water Mixtures - Solvation Species and Ultrafast Proton Motions
Achintya Kundu, Fabian Dahms, Benjamin P. Fingerhut +3
The solvation structure of protons in aqueous media is highly relevant to electric properties and to proton transport in liquids and membranes. At ambient temperature, polar liquid…
Time-resolved broadband Raman spectroscopies; A unified six-wave-mixing representation
Konstantin E. Dorfman, Benjamin P. Fingerhut, Shaul Mukamel
Excited-state vibrational dynamics in molecules can be studied by an electronically off-resonant Raman process induced by a probe pulse with variable delay with respect to an actin…
Broadband infrared and Raman probes of excited-state vibrational molecular dynamics; Simulation protocols based on loop diagram
Konstantin E. Dorfman, Benjamin P. Fingerhut, Shaul Mukamel
Vibrational motions in electronically excited states can be observed by either time and frequency resolved infrared absorption or by off resonant stimulated Raman techniques. Multi…
Manipulation of two-photon fluorescence spectra of chromophore aggregates with entangled photons: A simulation study
Frank Schlawin, Konstantin Dorfman, Benjamin P. Fingerhut +1
The non-classical spectral and temporal features of entangled photons offer new possibilities to investigate the interactions of excitons in photosynthetic complexes, and to target…