A prebiotically plausible synthesis of pyrimidine β-ribonucleosides and their phosphate derivatives involving photoanomerization

A long-sought route through ribose aminooxazoline to the pyrimidine β-ribonucleosides and their phosphate derivatives that involves an extraordinarily efficient photoanomerization of α-2-thioribocytidine.

read more »

Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings

A new method to calculate excitation energy transfer (EET) coupling between electronically excited chromophores based on the transition density-derived cumulative atomic multipole moments (TrCAMM). Our results show that the TrCAMM approach is superior to other widely used schemes: the TrESP and the TDC methods.

read more »

Hydrogen bonding inside and outside carbon nanotubes: HF dimer as a case study

Analysis of the noncovalent interactions of molecular complexes formed between the hydrogen bonded HF dimer and single-walled carbon nanotubes (SWCNTs) of different diameters elucidates the influence of confining potential.

read more »

On the physical origins of interaction-induced vibrational (hyper)polarizabilities

A new scheme for analysis of the excess nuclear relaxation (hyper)polarizabilities which relies on the Bishop–Hasan–Kirtman method for determining the nuclear relaxation contributions to electric properties combined with either the variational–perturbational interaction-energy decomposition scheme or the extended transition state method.

read more »

Photorelaxation of imidazole and adenine via electron-driven proton transfer along H2O wires

Non-adiabatic molecular dynamics simulations and potential energy surface calculations of the photoexcited imidazole–(H2O)5 cluster using the ADC(2) Hamiltonian indicate that electron driven proton transfer (EDPT) along a wire of at least two water molecules may lead to the formation of a πσ*/S0 state crossing.

read more »

Scientific Collaboration