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We present a novel approach that allows us to calculate the dielectric response of periodic systems in the quantum Monte Carlo formalism. We employ a many-body generalization for the electric-enthalpy functional, where the coupling with the field is expres ...
Cyclic AMP response element binding protein (CREB) is involved in activation of transcriptional DNA machinery by binding to the coactivator CREB-binding protein (CBP). The interactions between CREB serine phosphate (pSer133) and specific CBP residues (Tyr6 ...
The Quantum-ESPRESSO package is a multipurpose and multi-platform software for ab-initio calculations of condensed matter (periodic and disordered) systems. Codes in the package are based on density functional theory and on a plane wave/pseudopotential des ...
Various methods exist to transfect mammalian cells in culture. It is generally accepted that individual methods have to be optimized for each of the cell lines or cell types used. Despitethe use of optimized protocols, significant day-to-day variationsin t ...
The pi-stacking between aromatic oligomers has been extensively studied for many years, although the notion of exploiting this phenomenon as the driving force for molecular actuation has only recently emerged. In this work we examine with MP2 and Car-Parri ...
A new potential energy surface and dipole moment surface were constructed for BrHI- by a 3-D spline interpolation of ab initio data at the MRCI/aVQZ level of theory and basis set, with ECP's for the halogens. "Exact"vibrational calcns. were performed on th ...
Clusters of metal atoms at a fixed size can assume different structural arrangements, known as isomers, which may have nearly the same energy. Therefore at given experimental conditions distribution of these isomers can be present. While the size selection ...
A simplified formulation of the harmonic reaction path Hamiltonian (RPH) approach is used to calculate mode specific tunneling splittings and stereomutation times in (CH3OH)-C-12 and (CH3OH)-C-13. The experimental torsional spectrum is very well reproduced ...
We report rotationally resolved spectra of jet-cooled methanol for the OH stretch overtones, 2v(1) and 3v(1), and for the torsional combinations, 2v(1)+v(12), 2v(1)+2v(12), 3v(1)+v(12), and 3v(1)+2v(12). The spectra are obtained by direct excitation from t ...
The electronic structure of a Pb overlayer on Ag(111) has been studied by angle-resolved photoemission spectroscopy. We identify three p bands. While the p(xy) bands are sharp and closely resemble the corresponding bands of a free-standing Pb layer, the p( ...