“…While ATB requires hours or days for the quantum mechanical accurate calculation and refinements, ContraDRG does its approximation within seconds.…”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The data here reported were calculated from ab initio quantum mechanical simulations at the DFT/B3LYP level, all-electron Gaussian-type orbitals basis sets and from the analysis of the phonon properties of the zinc sulphide polymorphs and of type-A CAp by means of the quasi-harmonic approximation. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The results are in very good agreement with full quantum‐mechanical calculations on the cross. Importantly, the choice of computing circular dichroism is arbitrary: Any kind of electromagnetic response of an object can be computed from its T‐matrix. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The regio‐ and stereoselectivities of TES/DHT hydroxylation were further evaluated by quantum mechanical and ONIOM calculations. For CYP19A1, we found that sites 1β, 2β and 19 can access the catalytic center, with the intrinsic reactivity 2β>1β>19. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…CV (Cyclic Voltammetry), DP-ASV (Differential Pulse-Anodic Stripping Voltammetry), ESI-MS experiments and quantum mechanical calculations have been also performed to derive information about the nature and possible structure of species formed. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Structural and energetic insights of the naphthylurea 5a and 5b complexes were also obtained using quantum mechanical calculations. The data showed that all receptors follow the same trend, the association constants increase with the anion basicity, and the strongest complexes were obtained with F(−), followed by the oxoanions AcO(−) and BzO(−). …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…We performed a quantum-mechanical study of the effect of antiphase boundaries (APBs) on structural, magnetic and vibrational properties of Fe [Formula: see text] Al compound. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…To understand the mechanisms underlying this effect, we performed docking simulations, fragment molecular orbital (FMO) calculations, and pair interaction energy decomposition analysis (PIEDA) at the quantum-mechanical level. As a result, kuwanon A had the strongest interaction with Arg120 and Tyr355 at the gate of the COX active site (−7.044 kcal/mol) and with Val89 in the membrane-binding domain (−6.599 kcal/mol). …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In this work we study the kinetics of this reaction at 200–2000 K using direct dynamics calculations in which the potential energy surface is obtained by quantum mechanical electronic structure calculations. The forward and reverse barrier heights and reaction energies obtained by the CCSD(T)-F12a/jun-cc-pVTZ coupled cluster calculations are used as a benchmark to select an accurate electronic structure method among 36 combinations of exchange-correlation functional and basis set. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…While machine learning has been widely adopted throughout computational chemistry as a lightweight alternative to costly quantum mechanical calculations, little research has been pursued which utilizes machine learning for transition state structure optimization. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Due to the importance of the accurate description for hydrogen bonding patterns, the employed models were studied by using quantum mechanical calculations. The results demonstrate that unfolding is energetically less favored in LP by ~0.3–0.5 kcal·mol(−1) per residue in which the difference further increased by the presence of explicit structural water molecules, where the folded state was preferred by ~1.2–2.3 kcal·mol(−1) per residue relative to that in W. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In this contribution, we present a framework to design CO(2) soluble thickeners, combining calculations using a quantum mechanical solvation model with direct laboratory viscosity testing. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Using the machine learning method kriging (aka Gaussian process regression), DL_FFLUX has access to atomic properties (energy, charge, dipole moment, etc.) with quantum mechanical accuracy. Newly optimized and parallelized using domain decomposition Message Passing Interface (MPI), DL_FFLUX is now able to deliver this rigorous methodology at scale while still in reasonable time frames. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…In an effort to thoroughly investigate such interactions, a plethora of quantum mechanical calculations, including molecular electrostatic potential (MEP), maximum positive electrostatic potential (V(s,max)), point-of-charge (PoC), interaction energy, symmetry adapted perturbation theory (SAPT), and reduced density gradient–noncovalent interaction (RDG–NCI) calculations, were applied. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…A topological distance-based electron interaction (TDEi) tensor has been developed in this study inspired by the quantum mechanical model of the molecule, which defines a molecule with electrons and protons. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…This review starts with an investigation of direction on the development of high-performance MRI CA in both T(2) and T(1) modal based on quantum mechanical outer sphere and Solomon–Bloembergen–Morgan (SBM) theory. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…Semi-empirical quantum mechanical studies revealed a correlation between corrosion inhibition efficiency and structural functionalities.…”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The applications of FMOLs to hexadeca-1,3,5,7,9,11,13,15-octaene in its equilibrium geometry, inter- and intra-molecular charge-transfer systems, and two transition states of a bifurcating reaction demonstrate that FMOLs can connect quantum mechanical treatments of chemical systems and chemical reactivities by locating the reactive region of large chemical systems. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…The reaction mechanism of GSNO with CrGAPA Cys149 was investigated by quantum mechanical/molecular mechanical calculations, which permitted to disclose the relative contribution of protein residues in modulating the activation barrier of the trans-nitrosylation reaction. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso

“…All these prerequisites can be easily verified by means of quantum‐mechanical (QM) calculations. In the present review, we shortly introduce the general principles that underpin the use of the ECM for configurational assignments and survey its applications, both classic ones and some reported in the recent literature. …”
Enlace del recurso
Enlace del recurso
Enlace del recurso