نتایج جستجو برای: quantum chemical calculations
تعداد نتایج: 749712 فیلتر نتایج به سال:
Mewlude Imam, Konstantin Gaul, Andreas Stegmueller, Carina Höglund, Jens Jensen, Lars Hultman, Jens Birch, Ralf Tonner and Henrik Pedersen, Gas phase chemical vapor deposition chemistry of triethylboron probed by boron-carbon thin film deposition and quantum chemical calculations, 2015, Journal of Materials Chemistry C, (3), 41, 10898-10906. http://dx.doi.org/10.1039/c5tc02293b Copyright: Royal...
This work outlines a new on-line database of quantum calculations for RNA catalysis (QCRNA) available via the worldwide web at http://theory.chem.umn.edu/QCRNA. The database contains high-level density functional calculations for a large range of molecules, complexes and chemical mechanisms important to phosphoryl transfer reactions and RNA catalysis. Calculations are performed using a strict, ...
It is experimentally challenging to directly obtain structural information of the transition state (TS), the high-energy bottleneck en route from reactants to products, for solution-phase reactions. Here, we use single-molecule experiments as well as high-level quantum chemical calculations to probe the TS of disulfide bond reduction, a bimolecular nucleophilic substitution (S N2) reaction. We ...
Proton and hydrogen-bonded motifs are amongst the most widely occurring patterns in chemistry and biology. Besides their intrinsic chemical significance, they also display a fascinating range of dynamical effects including highly quantum behavior or strong coupling between inter and intramolecular degrees of freedom. In chemical and biological systems, rates for proton transfer (PT) or hydrogen...
Sequential Monte Carlo/Quantum Mechanical (S-MC/QM) calculations of the dipole moment of liquid water using extensive and different quantum chemical methods and statistically converged results give an induced dipole moment of 0:74 0:14 D. This corresponds to a dipole moment of liquid water of 2:60 0:14 D, in excellent agreement with the value derived from the dielectric constant and other previ...
We study the properties of a polycarbonate melt near a nickel surface as a model system for the interaction of polymers with metal surfaces by employing a multiscale modeling approach. For bulk properties, a suitably coarse-grained bead-spring model is simulated by molecular dynamics methods with model parameters directly derived from quantum chemical calculations. The surface interactions are ...
in this study, the role of interaction of pi electrons on the strength of simultaneous σ-hole interactions (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. x-ben||taz∙∙∙y1,y2,y3 complexes (x = cn, f, cl, br, ch3 , oh and nh2, taz= s-triazine and y1,y2 and y3 denotes ph2f, hsf, and clf molecules) is introduced as a model. the results show that inte...
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