Related papers: Direct observation of structural heterogeneity and…
Tautomers are ubiquitous throughout chemistry, and typically considered inseparable in solution. Yet (bio)chemical activity is highly tautomer specific, with common examples being the amino and nucleic acids. While tautomers exist in an…
Deterministic control of excitonic properties is key to advancing nanoscale optoelectronic and quantum technologies and to understanding diverse physical, optical, chemical, and biological phenomena. At the molecular scale, these properties…
We present an ab initio molecular dynamics (MD) investigation of the tautomeric equilibrium for aqueous solutions of glycine and acetone at realistic experimental conditions. Metadynamics is used to accelerate proton migration among…
Molecular dimers are widely utilized as a tool to investigate the structure-property relationships behind the complex photophysical processes of condensed-phase systems, where structural tuning remains a challenge. This approach often…
Hypericin can be found in nature in Hypericum perforatum (St. John's Wort) and has become subject of intense biochemical research. Studies report of antidepressive, antineoplastic, antitumor and antiviral activity of hypericin. Among the…
Photo-ionization induced ultrafast electron dynamics is considered as a precursor to the slower nuclear dynamics associated with molecular dissociation. Here, using ab initio multielectron wave-packet propagation method, we study the…
Electronic excitation energy transfer along a molecular wire depends on the relative orientation of the electronic transition dipole moments of neighboring chromophores. In porphycenes this orientation is changed upon double proton transfer…
Proton-coupled electron transfer (PCET) is the underlying mechanism governing important reactions ranging from water splitting in photosynthesis to oxygen reduction in hydrogen fuel cells. The interplay of proton and electronic charge…
In addition to the biologically active monomer of the protein Insulin circulating in human blood, the molecule also exists in dimeric and hexameric forms that are used as storage. The Insulin monomer contains two distinct surfaces, namely…
Photoisomerization, i.e., a change of molecular structure after absorption of a photon, is one of the most fundamental photochemical processes. It can perform desirable functionality, e.g., as the primary photochemical event in human…
Large-amplitude molecular motions which occur during isomerization can cause significant changes in electronic structure. These variations in electronic properties can be used to identify vibrationally-excited eigenstates which are…
Over recent years, super-resolution and single-molecule imaging methods have delivered unprecedented details on the nanoscale organization and dynamics of individual molecules in different contexts. Yet, visualizing single-molecule…
The Hamiltonian dynamics of chains of nonlinearly coupled particles is numerically investigated in two and three dimensions. Simple, off-lattice homopolymer models are used to represent the interparticle potentials. Time averages of…
Many natural and artificial reactions including photosynthesis or photopolymerization are initiated by stimulating organic molecules into an excited state, which enables new reaction paths. Controlling light-matter interaction can influence…
Achieving long-range ferrimagnetic order in purely organic systems remains a major challenge in molecular magnetism. Here we report the synthesis and characterization of heterospin-coupling motifs, formed by covalently linking spin-1/2 and…
The photoisomerization reaction of the retinal chromophore in rhodopsin was computationally studied using a two-state two-mode model coupled to thermal baths. Reaction quantum yields at the steady state (10 ps and beyond) were found to be…
Tin-phthalocyanine molecules adsorbed on a NaCl ultrathin film on Au(111) exhibit electrofluorescence excited by a current across a scanning tunneling microscope junction. Exploring the dependence of the molecular monomer photon yield on…
Diketopyrrolopyrroles are a popular class of electron-withdrawing unit in optoelectronic materials. When combined with electron donating side-chain functional groups such as thiophenes, they form a very broad class of donor-acceptor…
We study the tautomeric transitions in base pairs of DNA considering elastic properties of DNA as classical and tunneling of protons as quantum, and show that the dynamics of the transitions admits of soliton like solutions whose shape and…
Theoretical investigations of the hyperfine structure of the hydrogen molecular ion (one electron and two protons) are discussed. The nuclear spin-rotation interaction has been found to be of the same sign as in the hydrogen molecule and…