Unraveling the detailed mechanism of excited-state proton transfer
Conspectus As one of the most fundamental processes, excited-state proton transfer (ESPT)
plays a major role in both chemical and biological systems. In the past several decades …
plays a major role in both chemical and biological systems. In the past several decades …
QM/AMOEBA description of properties and dynamics of embedded molecules
We describe the development, implementation, and application of a polarizable QM/MM
strategy, based on the AMOEBA polarizable force field, for calculating molecular properties …
strategy, based on the AMOEBA polarizable force field, for calculating molecular properties …
Bioinspired Catalyst Design Principles: Progress in Emulating Properties of Enzymes in Synthetic Catalysts
Catalysis enables many aspects of modern life, including fuels, products, plastics, and
medicines. Recent advances in catalysis have enabled us to realize higher efficiencies and …
medicines. Recent advances in catalysis have enabled us to realize higher efficiencies and …
Map** the complete photocycle that powers a large Stokes shift red fluorescent protein
Large Stokes shift (LSS) red fluorescent proteins (RFPs) are highly desirable for bioimaging
advances. The RFP mKeima, with coexisting cis‐and trans‐isomers, holds significance as …
advances. The RFP mKeima, with coexisting cis‐and trans‐isomers, holds significance as …
Structural characterization of fluorescent proteins using tunable femtosecond stimulated Raman spectroscopy
The versatile functions of fluorescent proteins (FPs) as fluorescence biomarkers depend on
their intrinsic chromophores interacting with the protein environment. Besides X-ray …
their intrinsic chromophores interacting with the protein environment. Besides X-ray …
Nature of the ultrafast interligands electron transfers in dye-sensitized solar cells
Charge-transfer dynamics and interligand electron transfer (ILET) phenomena play a pivotal
role in dye-sensitizers, mostly represented by the Ru-based polypyridyl complexes, for TiO2 …
role in dye-sensitizers, mostly represented by the Ru-based polypyridyl complexes, for TiO2 …
An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables
An integration and assembly strategy for efficient evaluation of the exchange correlation
term in relativistic density functional theory within two-component Kohn–Sham framework is …
term in relativistic density functional theory within two-component Kohn–Sham framework is …
Ab‐initio molecular dynamics and hybrid explicit‐implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as …
U Raucci, F Perrella, G Donati, M Zoppi… - Journal of …, 2020 - Wiley Online Library
Solute–solvent interactions are proxies for understanding how the electronic density of a
chromophore interacts with the environment in a more exhaustive way. The subtle balance …
chromophore interacts with the environment in a more exhaustive way. The subtle balance …
Modeling excited-state proton transfer to solvent: A dynamics study of a super photoacid with a hybrid implicit/explicit solvent model
The rapid growth of time-resolved spectroscopies and the theoretical advances in ab initio
molecular dynamics (AIMD) pave the way to look at the real-time molecular motion following …
molecular dynamics (AIMD) pave the way to look at the real-time molecular motion following …
Multiresolution continuous wavelet transform for studying coupled solute–solvent vibrations via ab initio molecular dynamics
Vibrational analysis in solution and the theoretical determination of infrared and Raman
spectra are of key importance in many fields of chemical interest. Vibrational band dynamics …
spectra are of key importance in many fields of chemical interest. Vibrational band dynamics …