“…Development of dilution refrigeration technology requires thorough understanding of the quantum mechanical processes that take place in liquid helium at ultra-low temperatures. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Here, we computationally discovered a novel ultrathin two-dimensional antiferromagnet V(3)S(4), which, in addition to stability and remarkable electronic properties, demonstrates a great potential to be applied in magnetic gas sensing devices. Quantum-mechanical calculations within the DFT + U approach show the antiferromagnetic ground state of V(3)S(4), which exhibits semiconducting electronic properties with a band gap of 0.36 eV. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…This finding supports a quantum mechanical, radical-pair-based mechanism of magnetoreception as observed for isolated cryptochrome 4, a protein found in birds’ retinas. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In addition, molecular dynamic simulations and quantum mechanical calculations were performed, proving to be coherent with the experimental results.…”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…For the Ru/H system, a ReaxFF force field which reproduces structures and energies obtained from quantum-mechanical calculations was parametrized. Molecular dynamics simulations have been performed with the newly developed force field to study the effect of tilt and twist grain boundaries on the overall diffusion behavior of H in Ru. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Structures were optimized with combined quantum mechanical and molecular mechanical (QM/MM) methods, and the redox potentials were calculated using the QM/MM energies, single-point QM methods in a continuum solvent or by QM/MM thermodynamic cycle perturbations. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Quantum computing is expected to play an important role in solving the problem of huge computational costs in various applications by utilizing the collective properties of quantum states, including superposition, interference, and entanglement, to perform computations. Quantum mechanical (QM) methods are candidates for various applications and can provide accurate absolute energy calculations in structure-based methods. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Furthermore, it is found that the Z-isomer derivatives have a stronger interaction with SARS-CoV-2, and the strongest interaction belongs to the (Z)-1-(1-(methylthio)propyl)-2-(prop-1-enyl)disulfane (ΔG = −18.672 kcal/mol). The quantum mechanical calculations demonstrated that the second-order perturbation stabilization energy and the electron density values for MET49-ligand interactions are higher than the other residue-ligand complexes. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The bulk photovoltaic effect (BPVE) in single-phase, noncentrosymmetric materials based on the shift current mechanism enables less-dissipative energy conversion endowed with instantaneous responsivity owing to the quantum-mechanical geometric phase of electronic states. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The previous estimations should be revisited by using the positive correlation derived in this study, as demonstrated by quantum mechanical/molecular mechanical calculations of ν(C=O) and electrostatic calculations of pK(a) on a key Asp85 in the proton-transfer pathway of bacteriorhodopsin.…”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…We have used combined quantum mechanical and molecular mechanical (QM/MM) calculations to study the reaction mechanism of nitrogenase, assuming that none of the sulfide ligands dissociates. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…This disorder may be described phenomenologically by a fractional generalization of ordinary quantum-mechanical oscillator problem. To be specific, this is accomplished by the introduction of a so-called fractional Laplacian (Riesz fractional derivative) to the Scrödinger equation with three-dimensional (3D) quadratic potential. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The results highlight not only the presence of an anharmonic shift of the frequencies in agreement with the experiments, but also complex quantum mechanical spectral signatures induced by the coupling of molecular vibrational modes with the surface ones, which are different in the hydrogenated case from the deuterated one. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Next, molecular dynamics simulation studies at 200 ns, ΔG calculations using molecular mechanics with generalized Born and surface solvation, and quantum mechanical calculations were performed with the selected compounds. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…We investigated the molecular mechanism of quinone exchange in PSII, conducting molecular dynamics (MD) simulations and quantum mechanical/molecular mechanical (QM/MM) calculations. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…This “leak” effect is partially quenched when deuterating the OH group, which further demonstrates the need for a quantum mechanical approach. Diffusion Monte Carlo and full-dimensional semiclassical dynamics calculations are employed. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Kinetic isotope effects combined with quantum mechanical calculations revealed that the transition states of both glucohydrolase and glucosyltransferase activities of TcdB are highly dissociative. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…These chiral isoserine derivatives undergo diastereoselective alkylation at the α position, proceeding with either retention or inversion of the configuration depending on the relative configuration of the stereocenters. Quantum mechanical calculations revealed that a concave-face alkylation is favored due to smaller torsional and steric interactions at the bicyclic scaffold. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Herein, we studied two surface-mounted dipolar rotors of a “caltrop-like” molecule and a “sandwich” molecule by using quantum–mechanical computations in combination with torque analyses. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The aim of this study is to explore the adsorption of 1-Adamantylamine drug on the pristine armchair boron nitride nanotubes (BNNTs) with BNNT(5,5), BNNT(6,6), and BNNT(7,7) chirality along with the P, As, Al and Ga-doped BNNTs, using the quantum mechanical density functional methods. Considering the fact that dispersion effects are important in the case of weak Van der Waals interactions, computations have been done using B3LYP hybrid functional with the implementation of the D3(BJ) empirical dispersion correction methods. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso