Photophysics and Photochemistry from First Principles
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With the increasing cognition of the importance of organic molecules, they are widely applied in printing, biological and pharmacological fields, because of their special capabilities of harvesting solar light, scavenging free radicals, and chelating metal ...
We have studied the influence of implicit solvent models, inclusion of explicit water molecules, inclusion of vibrational effects, and density functionals on the quality of the predicted pK a of small amino acid side chain models. We found that the inclusi ...
Time-resolved photoelectron spectroscopy can obtain detailed information about the dynamics of a chemical process on the femtosecond timescale. The resulting signal from such detailed experiments is often difficult to analyze and therefore theoretical calc ...
We introduce an improvement to the Hubbard U augmented density functional approach known as DFT+U that incorporates variations in the value of self-consistently calculated, linear-response U with changes in geometry. This approach overcomes the one major s ...
Polarization dependent vanadium L edge x-ray absorption spectra of BaVS3 single crystals are measured in the four phases of the compound. The difference between signals with the polarizations E perpendicular to c and E parallel to c ( linear dichroism) cha ...
The three-dimensional (3D) structures of proteins and peptides in vivo largely determine their biological functions. In vitro these native structures and their heterogeneity reflect a subtle balance between noncovalent intramolecular interactions and those ...
Picosecond and femtosecond X-ray absorption spectroscopy is used to probe the changes of the solvent shell structure upon electron abstraction of aqueous iodide using an ultrashort laser pulse. The transient L-1,L-3 edge EXAFS at 50 ps time delay points to ...
We use ab initio density functional calculations to investigate the structural stability and vibrational spectra of small boron aggregates in different charge states. In search of candidates for the largest stable 2D boron aggregates, we focus on systems w ...
Herein we present a theoretical investigation of the hyperfine coupling constants (HFCCs) on the inner-sphere water molecules of Gd(H2O)(8) and different Gd-III-based magnetic resonance imaging contrast agents such as Gd(DOTA)(H2O), [Gd(DTPA)(H2 ...
We investigate the mediation of symmetry-forbidden atomic transitions using plasmonic nanostructures. We show that the excitation of the electric dipole-forbidden, quadrupole-allowed 6 2S1/2 − 5 2D5/2 transition in cesium may be enhanced by more than 6 ord ...
