Quantum Chemistry
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Recent papers in Quantum Chemistry
Novel flat crown ether molecules have been characterized in silico using DFT hybrid and hybrid-meta functionals. Monomer units of Si2C3 with a planar tetracoordinate carbon atom have been used as building blocks. Alkali (Li+, Na+, K+, Rb+,... more
The electric activities of cortical pyramidal neurons are supported by structurally stable, morphologically complex axo-dendritic trees. Anatomical differences between axons and dendrites in regard to their length or caliber reflect the... more
Using small angle x-ray scattering, we find that the correlation length of bulk liquid water shows a steep increase as temperature decreases at subzero temperatures (supercooling) and that it can, similar to the thermodynamic response... more
Definition of uncertainty (essay on analytical physics, philosophy and sociology). Second edition, supplemented.
Определение неопределённости (очерк аналитической физики, философии и социологии). Издание второе, дополненное.
Определение неопределённости (очерк аналитической физики, философии и социологии). Издание второе, дополненное.
Analytic potentials are built for all four 2S+1Πu/g states of Li2 dissociating to Li(2S) + Li(3P): 3b(33Πu), 3B(31Πu), 3C(31Πg), and 3d(33Πg). These potentials include the effect of spin-orbit coupling for large internuclear distances,... more
Photochromic compounds exhibit reversible transition between closed and open isomeric forms upon irradiation accompanied by change in their color. The two isomeric forms differ not only in absorption spectra, but also in various physical... more
This thesis contains a theoretical treatment of the time-dependent quantum transport of electrons through molecular junctions. In particular, the nonequilibrium Green's function (NEGF) method is used to obtain the time-dependent current... more
An optimized effective potential (OEP) approach based on density functional theory for individual excited states and a simple to implement method which takes the orthogonality constraints into account (TOCIA) for the Kohn–Sham... more
Prolate spheroidal two-center coordinates, which are often used in quantum-mechanical calculations of molecular structures, are discussed. The formulas and the method of computing the molecular two-center integrals with v = 1, 2, 3, 4 are... more
Some organic reactions with biological or commercial interest have been studied by using reactivity and selectivity indices proposed in the density functional theory. The reactions studied include the electrophilic additions, the... more
Nowadays, world is moving from conventional energy sources to non-conventional energy sources like solar energy, wind power, hydropower and those energy sources which can be regenerate as they are consumes. The current share of solar... more
A superluminal quantum-vortex model of the electron and the positron is produced from a superluminal double-helix model of the photon during electron-positron pair production. The two oppositely-charged (with Q = ±e sqrt (2/α) = 16.6e)... more
Dover Publications Inc., United States, 1996. Paperback. Book Condition: New. New edition. 212 x 138 mm. Language: English . Brand New Book. The aim of this graduate-level textbook is to present and explain, at other than a superficial... more
A researcher from The Australian National University (ANU) has used one of the most powerful supercomputers in the world to predict the quantum mechanical properties of large molecular systems with an accuracy that surpasses all previous... more