A series of hybrid quantum mechanical/molecular mechanical (QM/MM) calculations was performed on models of a DNA duplex with artificial silver(I)-mediated imidazole base pairs. The optimized structures were compared to the original experimental NMR structure (Nat. Chem. 2 (2010) 229-234). The metal⋯metal distances are significantly shorter (~0.5Å) in the QM/MM model than in the original NMR str...

(2+2)–dimensional quantum mechanical q–phase space which is the semi– direct product of the quantum planeEq(2)/U(1) and its dual algebra eq(2)/u(1) is constructed. Commutation and the resulting uncertainty relations are studied. ”Quantum mechanical q–Hamiltonian” of the motion over the quantum plane is derived and the solution of the Schrödinger equation for the q– semiclassical motion governed...

Quantum systems are dynamic systems restricted by the principles of quantum mechanics (linearity of dynamic equations, linear transformation of the wave function etc.). One suggests to investigate the quantum systems simply as dynamic systems, ignoring the quantum principles and constraints imposed by them. Such dynamic methods of investigation appear to be more adequate and effective, than the...

Quantum mechanically, there is a key difference. Consider the quantum mechanical equivalent of coin-tossing, namely letting an electron (or photon) “go through” a two-slit screen, with two detectors placed close to the screen on the other side. One and only one of the detectors will always fire. The top (bottom) detector firing would be the quantum mechanical equivalent of heads (tails). Quantu...

A vinylsilane-ketiminium ion cyclization involving iminium species derived from amines 6 and 7 was investigated experimentally as a possible approach to some biologically interesting 1-azaspirocycles. However, even under conditions of microwave irradiation at high temperatures no such cyclization was observed whereas (in line with previous results) the corresponding vinylsilane-aldiminium ion c...

Density functional theory calculations are performed to determine the nature of vibrational modes associated with carbon monoxide chemisorbed to the copper (100) surface. The electronic states and charge density are determined using a plane-wave pseudopotential method within the local density approximation. The surface is modeled using a periodic slab geometry, and the force constant matrix is ...

Quantum capacitance is a fundamental quantity that can directly reveal many-body interactions among electrons and is expected to play a critical role in nanoelectronics. One of the many tantalizing recent physical revelations about quantum capacitance is that it can possess a negative value, hence allowing for the possibility of enhancing the overall capacitance in some particular material syst...

A quantum mechanical search procedure to determine the real zeros of a polynomial is introduced. It is based on the construction of a spin observable whose eigenvalues coincide with the zeros of the polynomial. Subsequent quantum mechanical measurements of the observable output directly the numerical values of the zeros. Performing the measurements is the only computational resource involved. P...

Quantum systems are dynamic systems restricted by the principles of quantum mechanics (linearity of dynamic equations, linear transformation of the wave function etc.). One suggests to investigate the quantum systems simply as dynamic systems, ignoring the quantum principles and constraints imposed by them. Such dynamic methods of investigation appear to be more adequate and effective, than the...

A quantum-mechanical simulation is carried out to investigate the charge distribution and electrostatic potential along a 1 microm long (5,5) single-walled carbon nanotube under realistic field-emission experimental conditions. A single layer of carbon atoms is found sufficient to shield most of the electric field except at the tip where strong field penetration occurs. The penetration leads to...