SFB749 - Research Area C

Research Area C

Ultrafast photochemistry with two product channels: Wavepacket motion through two distinct conical intersections

Simulating the control of molecular reactions via modulated light fields: from gas phase to solution

Controlling Photorelaxation in Uracil with Shaped Laser Pulses: A Theoretical Assessment

Unravelling Photochemical Relationships Among Natural Products from Aplysia dactylomela

Substituent effects on the relaxation dynamics of furan, furfural and β-furfural: a combined theoretical and experimental approach

2016

Proximity-Induced H-Aggregation of Cyanine Dyes on DNA-Duplexes

Two New Methods To Generate Internal Coordinates for Molecular Wave Packet Dynamics in Reduced Dimensions

Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation

Deactivation pathways of thiophene and oligothiophenes: internal conversion versus intersystem crossing

Molecular features in complex environment: Cooperative team players during excited state bond cleavage

2015

Photochemische Synthese von Intricaren

Field-dressed orbitals in strong-field molecular ionization

A multi target approach to control chemical reactions in their inhomogeneous solvent environment

Hole-transfer induced energy transfer in perylene diimide dyads with a donor–spacer–acceptor motif

Kinetic and Theoretical Studies of Beta-Lactone Reactivity—A Quantitative Scale for Biological Application

A Base-Independent Repair Mechanism for DNA Glycosylase—No Discrimination Within the Active Site

Quantum Dynamics in an Explicit Solvent Environment: A Photochemical Bond Cleavage Treated with a Combined QD/MD Approach

Calculated Nuclear Magnetic Resonance Spectra of Polytwistane and Related Hydrocarbon Nanorods

A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level

Influence of a cis,syn-cyclobutane pyrimidine dimer damage on DNA conformation studied by molecular dynamics simulations

Stereoselective Synthesis and Reactions of Secondary Alkyllithium Reagents Functionalized at the 3-Position

Effect O6-guanine alkylation on DNA flexibility studied by comparative molecular dynamics simulations

2014

Making Fast Photoswitches Faster—Using Hammett Analysis to Understand the Limit of Donor–Acceptor Approaches for Faster Hemithioindigo Photoswitches

Total Synthesis of the Proposed Structure of Trichodermatide A

Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units

Ribose-Protonated DNA Base Excision Repair: A Combined Theoretical and Experimental Study

Cholesky-decomposed density MP2 with density fitting: Accurate MP2 and double-hybrid DFT energies for large systems

The Microscopic Physical Cause for the Density Maximum of Liquid Water

Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description

Electrostatics of proteins in dielectric solvent continua. II. Hamiltonian reaction field dynamics

Polarizable Six-Point Water Models from Computational and Empirical Optimization

2013

Linear-scaling symmetry-adapted perturbation theory with scaled dispersion

Ion-Pairing of Phosphonium Salts in Solution: C[BOND]H⋅⋅⋅Halogen and C[BOND]H⋅⋅⋅π Hydrogen Bonds

Ground and Excited State Surfaces for the Photochemical Bond Cleavage in Phenylmethylphenylphosphonium Ions

Norbornenes in Inverse Electron-Demand Diels–Alder Reactions

Charge Oscillation Controlled Molecular Excitation

Deamination, Oxidation, and C–C Bond Cleavage Reactivity of 5-Hydroxymethylcytosine, 5-Formylcytosine, and 5-Carboxycytosine

Polarizable Water Models from Mixed Computational and Empirical Optimization

Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations

A Comprehensive Microscopic Picture of the Benzhydryl Radical and Cation Photogeneration and Interconversion through Electron Transfer

A linear- and sublinear-scaling method for calculating NMR shieldings in atomic orbital-based second-order Møller-Plesset perturbation theory

Pre-selective screening for matrix elements in linear-scaling exact exchange calculations

2012

Mechanism of UV-induced Dewar lesion repair catalysed by DNA (6-4) photolyase

Conical intersection seams in polyenes derived from their chemical composition

Optimal control theory – closing the gap between theory and experiment

Molecular Model of the Ring-Opening and Ring-Closure Reaction of a Fluorinated Indolylfulgide

ONIOM approach for non-adiabatic on-the-fly molecular dynamics demonstrated for the backbone controlled Dewar valence isomerization

Dynamics of ultraviolet-induced DNA lesions: Dewar formation guided by pre-tension induced by the backbone

Buildup and Decay of the Optical Absorption in the Ultrafast Photo-Generation and Reaction of Benzhydryl Cations in Solution

Optimizing the Accuracy and Efficiency of Fast Hierarchical Multipole Expansions for MD Simulations

Vibrational Spectra of Phosphate Ions in Aqueous Solution Probed by First-Principles Molecular Dynamics

2011

Geometrical and substituent effects in conical intersections: Linking chemical structure and photoreactivity in polyenes

DFT/MM Description of Flavin IR Spectra in BLUF Domains

The First Picoseconds in the Life of Benzhydryl Cations: Ultrafast Generation and Chemical Reactions

IR Spectra of Flavins in Solution: DFT/MM Description of Redox Effects

The Stability of Cα Peptide Radicals: Why Glycyl Radical Enzymes?

Electron dynamics and its control in molecules: From diatomics to larger molecular systems

Mechanism of UV-Induced Formation of Dewar Lesions in DNA

Molecular mechanisms of the photostability of indigo

2010

Beyond the van der Lugt/Oosterhoff Model: When the Conical Intersection Seam and the S1 Minimum Energy Path Do Not Cross

Chemoselective quantum control of carbon bonds in Grignard reactions using shaped laser pulses

Molecular Driving Forces for Z/E Isomerization Mediated by Heteroatoms: The Example Hemithioindigo

First-principles study of photoinduced electron-transfer dynamics in a Mg–porphyrin–quinone complex

Radical stability and its role in synthesis and catalysis

Relaxation time prediction for a light switchable peptide by molecular dynamics

Highly polar environments catalyze the unfolding of PrPC helix 1

Radicals in enzymatic catalysis— a thermodynamic perspective

Comparison of the non-radiative decay mechanisms of 4-pyrimidinone and uracil: an ab initio study

2009

Pulse trains in molecular dynamics and coherent spectroscopy: a theoretical study

Photophysics of xanthine: computational study of the radiationless decay mechanisms

Efficieny of exchange schemes in replica exchange

Simulated solute tempering

Optimal temperature ladders in replica exchange simulations

Polarization effects stabilize bacteriorhodopsin's chromophore binding pocket: A molecular dynamics study

2008

Design criteria for optimal photosynthetic energy conversion

Ab Initio Studies on the Photophysics of Guanine Tautomers: Out-of-Plane Deformation and NH Dissociation Pathways to Conical Intersections

Nonradiative Decay Mechanisms of the Biologically Relevant Tautomer of Guanine

Accelerated and Efficient Photochemistry From Higher Excited Electronic States in Fulgide Molecules

Efficiency reduction and pseudo-convergence in replica exchange sampling of peptide folding-unfolding equilibria

Ultrafast dissociation pathways of diphenylmethyl chloride to generate reactive carbo cations

The polarizability of point-polarizable water models: DFT/MM results

The "Hot-Solvent/Cold-Solute" Problem Revisited

2007

Computational Studies of the Photophysics of Hydrogen-Bonded Molecular Systems

Conical intersections involving the dissociative 1πσ* state in 9H-adenine: a quantum chemical ab initio study