“…[Image: see text] A projected hybrid orbital (PHO) method was described to model the covalent boundary in a hybrid quantum mechanical and molecular mechanical (QM/MM) system. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…We rationalized the enhanced reactivity of 5-fU compared to 5-fC via ab initio quantum mechanical calculations. We exploited this chemical tagging reaction to provide proof of concept for the enrichment of 5-fU containing DNA from a pool that contains 5-fC or no modification. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The dynamics of nonlinear systems qualitatively change depending on their parameters, which is called bifurcation. A quantum-mechanical nonlinear oscillator can yield a quantum superposition of two oscillation states, known as a Schrödinger cat state, via quantum adiabatic evolution through its bifurcation point. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…A quantum mechanical (QM) method rooted on density functional theory (DFT) has been employed to determine conformations of the methane-thiosulfonate spin label (MTSL) attached to a fragment extracted from the activation loop of Aurora-A kinase. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Using linear-scaling density functional theory and atoms-in-molecule electron density partitioning, environment-specific charges and Lennard-Jones parameters are derived directly from quantum mechanical calculations for use in biomolecular modeling of organic and biomolecular systems. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Here we show a new ground state of this compound at ambient conditions, Cmcm-B(6)O (β-B(6)O), which in all quantum-mechanical treatments that we tested comes out to be slightly but consistently more stable. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Ester arms—positioned above the planes of aromatic rings—enable it to distinguish between nearly identical, neighbouring reactive positions. Quantum mechanical calculations show that, in two competing reaction pathways, both [C–H···O]–hydrogen bonding and electrophile preorganization by coordination to a carbonyl group likely play a role in controlling the reaction. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…This is described by the Landau-Lifshitz-Gilbert equation and the well known damping parameter, which has been shown to be reproduced from quantum mechanical calculations. Recently the importance of inertia phenomena have been discussed for magnetisation dynamics. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Moreover, this experimental data set, supported by quantum mechanical calculations, has contributed to the understanding of the main driving forces that promote complex formation, underlining the key role played by coulombic and solvophobic forces on the stabilization of these complexes. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…H(3)O(+) forms hydrogen bonds (H‐bonds) with two histidine side‐chains and a backbone carbonyl group in PcyA, whereas H(3)O(+) forms H‐bonds with three acidic residues in XI. Using a quantum mechanical/molecular mechanical (QM/MM) approach, we analyzed stabilization of H(3)O(+) by the protein environment. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Quantum mechanical systems lose coherence through interacting with external environments—a process known as decoherence. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The method of Quantum Chemical Topology (QCT) provides an alternative, parameter‐free means to understand chemical phenomena directly from quantum mechanical principles. Representation of the topological elements of QCT has lagged behind the best tools available. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…We explain this by calculating the nonlinear response functions of 1L-MoS(2) with a continuum-model Hamiltonian and quantum mechanical diagrammatic perturbation theory, highlighting the role of trigonal warping. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Geometric phase, associated with holonomy transformation in quantum state space, is an important quantum-mechanical effect. Besides fundamental interest, this effect has practical applications, among which geometric quantum computation is a paradigm, where quantum logic operations are realized through geometric phase manipulation that has some intrinsic noise-resilient advantages and may enable simplified implementation of multi-qubit gates compared to the dynamical approach. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…From the first principle quantum-mechanical calculation, the high hole μ(FE) of SnO p-TFT is due to its considerably unique merit of the small effective mass and single hole band without the heavy hole band. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Our results may lead to the development of gate-controlled all-mechanical devices and open up the possibility of long-distance quantum mechanical experiments.…”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The observations were highly reproducible, and we conclude that the SAT is related to the quantum mechanical behaviour of water, in agreement of the characteristic acceptance of thermal displacement according to the Franck-Condon principle. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…However, our free energy calculations and molecular dynamics simulations showed that these Hbonds are not stable, and quantum mechanical calculations suggested that the reaction is not promoted by these Hbonds. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Theoretical works predicted quantum-mechanical tunneling of protons within water ices to occur at pressures above 30 GPa, and the H-bond symmetrisation transition to occur above 60 GPa. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…We use quantum-mechanical calculations to test a hypothesis of Glover et al. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso