“…We present an open-system quantum-mechanical 3D real-space study of the conduction band structure and conductive properties of two semiconductor systems, interesting for their beyond-Moore and quantum computing applications: phosphorus [Formula: see text] -layers and P [Formula: see text] -layer tunnel junctions in silicon. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In the present work, the behavior of two BODIPY-appended monofunctional Pt(II) complexes, one mononuclear and one binuclear, recently synthesized and tested for their cytotoxicity have been explored both in the dark and under light irradiation. Quantum mechanical DFT calculations have been used to carry out the exploration of the key steps, aquation and guanine attack, of the mechanism of action of Pt(II) complexes in the dark. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Our results are based on quantum-mechanical simulations of the nonlinear optical response in atomically thin metal films that incorporate crucial electronic band structure features associated with vertical quantum confinement, electron spill-out, and surface states. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Interestingly, mass spectrometry studies and quantum mechanical calculations revealed different modes of action for active para- and ortho-derivatives, involving covalent or noncovalent interactions with β-amyloid. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Hemoglobin was separated quantitatively (95% recovery) from the remaining types of proteins remaining in the aqueous phase. Quantum mechanical calculations showed that the interaction of the iron atom in the heme group and the nitrogen atom of the ionic liquid cation is responsible for the transfer of hemoglobin whereas molecular dynamics simulations demonstrated that the non-covalent interactions between heme and solvent are more favorable in the case of OMIM BF(4) in comparison to water. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…We explore 46,388 organic materials from the Crystallography Open Database by extensive quantum mechanical calculations. Through photovoltaic-functionality-directed materials screening, we identify 5 organic ionic-type photovoltaic materials. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The carried out quantum-mechanical and rate theoretical calculations indicate the plausibility of such capping reactions, and kinetic Monte Carlo simulations demonstrate their frequent occurrence. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…We use combined quantum mechanical and molecular mechanical (QM/MM) calculations with the TPSS and B3LYP functionals. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Comparison of the two‐ and three‐electron pathways using quantum mechanical calculations reveals that not only does the absence of a strong oxidant shut down two‐electron pathways in favor of a three‐electron path but, paradoxically, weaker oxidants react faster with the upconverted reductants by avoiding the inverted Marcus region for electron transfer.…”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…To reveal the importance of metal identity on aqueous solvent effects in heterogeneous catalysis, we studied solvent effects on the activation free energies of the O–H and C–H bond cleavages of ethylene glycol over the (111) facet of six transition metals (Ni, Pd, Pt, Cu, Ag, Au) using an explicit solvation approach based on a hybrid quantum mechanical/molecular mechanical (QM/MM) description of the potential energy surface. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Similarly to the standard Born-Oppenheimer (BO) approximation, the system is partitioned and the electronic part of the system is treated quantum mechanically. This separation leads to CBO surfaces that depend on both nuclear and photonic coordinates. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…We investigate the electronic response of single-walled carbon nanotubes (SWCNTs) and a carbon nanobelt (CNB) to N-linked and O-linked SARS-CoV-2 spike glycoproteins, using ab initio quantum mechanical approach. The CNTs are selected from three zigzag, armchair, and chiral groups. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…[Image: see text] The accurate characterization of prototypical bricks of life can strongly benefit from the integration of high resolution spectroscopy and quantum mechanical computations. We have selected a number of representative amino acids (glycine, alanine, serine, cysteine, threonine, aspartic acid and asparagine) to validate a new computational setup rooted in quantum-chemical computations of increasing accuracy guided by machine learning tools. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The same constraint applies to any discrete gauge symmetry, as well as to other quantum-mechanically detectable black hole charges that are associated with the massive quantum hair of the black hole. …”
Enlace del recurso
Enlace del recurso

“…Key features of this textbook are: - Modern treatment of condensed matter based on quantum mechanisms and research methods common to magnetism and superconductivity. - Explains metallic and insulating states via the independent-electron approach to electronic structure and band gaps. - Presents the most prominent physical phenomena associated with superconductivity. - Explains metallic, insulating states and the peculier case of graphene via the independent electron approach. - Emphasizes physical behavior and high-tech applications while deemphasizing mathematical derivations. -  Learning reinforced by content-rich figures, chapter-end summaries, exercises and solutions. - Developed and class-tested in the eminent program of the Ecole Polytechnique.…”
Enlace del recurso
Enlace del recurso

“…In this work we describe the system as an open Lindblad-type quantum mechanical system due to Kaon decays. This approach, in terms of density matrices for initial and final states, provides a consistent probabilistic description, avoiding the standard problems because the width matrix becomes a composite operator not included in the Hamiltonian. …”
Enlace del recurso
Enlace del recurso

“…The multi-electron system is also discussed  theoretically, as a quantum-mechanical example, for superconductivity in metallic crystals. …”
Enlace del recurso
Enlace del recurso

“…Key ingredients for such computations are scattering amplitudes, the quantum-mechanical transition amplitudes between the incoming quarks and gluons and the outgoing produced particles. …”
Enlace del recurso

“…This century has seen the development of technologies for manipulating and controlling matter and light at the level of individual photons and atoms, a realm in which physics is fully quantum-mechanical. The dominant experimental technology is the laser, and the theoretical paradigm is quantum optics. …”
Enlace del recurso

“…The present book describes a quantitative theoretical method, or class of methods, that has been applied effectively to this problem. Quantum mechanical theory relevant to the scattering of an electron by an N-electron atom, which may gain or lose energy in the process, is summarized in Chapter 1. …”
Enlace del recurso
Enlace del recurso