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Influence of Dielectric Environment upon Isotope Effects onGlycoside Heterolysis: Computational Evaluation and AtomicHessian Analysis
(American Chemical Society, 2019-12-30)
Isotope effects depend upon the polarity of the bulk medium in which a chemical process occurs. Implicit solvent calculations with molecule-shaped cavities show that the equilibrium isotope effect (EIE) for heterolysis of ...
Tuning intraband and interband transition rates via excitonic correlation in low-dimensional semiconductors
(ACS Publications, 2018-08)
We show that electron-hole correlation can be used to tune interband and intra-
band optical transition rates in semiconductor nanostructures with at least one weakly
confined direction. The valence-to-conduction band ...
Temperature dependence of dynamic, tunnelling and kinetic isotope effects in formate dehydrogenase
(Royal Society of Chemistry, 2018)
The origin of the catalytic power of enzymes has been a question of debate for a long time. In this regard, the possible contribution of protein dynamics in enzymatic catalysis has become one of the most controversial ...
Experimental and theoretical study to explain the morphology of CaMoO4 crystals
(Elsevier, 2018-03)
CaMoO4 crystals were prepared by a controlled co-precipitation method and processed in a domestic microwave-assisted hydrothermal system with two different surfactants (ethyl 4-dimethylaminobenzoate and 1,2,4,5-benzenete ...
Valence bond approach and Verma bases
(Springer, 2018-02)
The unitary group approach (UGA) to the many-fermion problem is based on the Gel’fand–Tsetlin (G–T) representation theory of the unitary or general linear groups. It exploits the group chain U(n)⊃U(n−1)⊃⋯⊃U(2)⊃U(1) and ...
Computational design of an amidase by combining the best electrostatic features of two promiscuous hydrolases
(The Royal Society of Chemistry, 2022-03-15)
While there has been emerging interest in designing new enzymes to solve practical challenges, computer-based options to redesign catalytically active proteins are rather limited. Here, a rational QM/MM molecular dynamics ...
Direct preparation of standard functional interfaces in oxide heterostructures for 2DEG analysis through beam-induced platinum contacts
(AIP Publishing, 2018-09-24)
Two-dimensional electron gas (2DEG) in SrTiO3/LaAlO3 heterostructures has been extensively studied in the last few years; however, little attention has been given to a practical way to contact electrically the low dimensional ...
Unconventional Magnetization Generated from Electron Beam and Femtosecond Irradiation on α-Ag2WO4: A Quantum Chemical Investigation
(American Chemical Society, 2020-04-21)
Novel magnetic metals and metal oxides that use both the spin and charge of an electron offer exciting technological applications. Their discovery could boost research on functional nanoscale materials. Here, for the first ...
An experimental and theoretical investigation on the optical and photocatalytic properties of ZnS nanoparticles
(Elsevier, 2017-04)
From the viewpoints of materials chemistry and physical chemistry, crystal structure directly determines the electronic structure and furthermore their optical and photocatalytic properties. Zinc sulfide (ZnS) nanoparticles ...
Critical evaluation of anharmonicity and configurational averaging in QM/MM modelling of equilibrium isotope effects
(Royal Society of Chemistry, 2020)
Anharmonic effects upon vibrational frequencies and isotopic partition function ratios are modelled
computationally by means of quantum mechanics/molecular mechanics (QM/MM) methods for two systems.
First, the methyl ...