A hierarchical quantitative structure-activity relationship (HiQSAR) approach was used to estimate toxicity and genetic toxicity for a set of 55 halocarbons using computed chemodescriptors. The descriptors consisted of topostructural (TS), topochemical (TC), geometrical, semiempirical (AM1) quantum chemical, and ab initio (STO-3G, 6-31G(d), 6-311G, 6-311G(d), and aug-cc-pVTZ) quantum chemical i...

Information systems are an essential part of everyday life. Standard computers rely on the detection of charge to process information; quantum computers use quantum states to represent information[15]. There are a few different techniques that can be used to complete quantum computations, including iontrap[3], quantum dots[1], and nuclear magnetic resonance (NMR) experiments. In the case of our...

Quantum simulation can beat current classical computers with minimally a few tens of qubits. Here we report an experimental demonstration that a small nuclear-magnetic-resonance quantum simulator is already able to simulate the dynamics of a prototype laser-driven isomerization reaction using engineered quantum control pulses. The experimental results agree well with classical simulations. We c...

Quantum walks of correlated particles offer the possibility of studying large-scale quantum interference; simulating biological, chemical, and physical systems; and providing a route to universal quantum computation. We have demonstrated quantum walks of two identical photons in an array of 21 continuously evanescently coupled waveguides in a SiO(x)N(y) chip. We observed quantum correlations, v...

We address the following inverse problem in quantum statistical physics: does the quantum free energy (von Neumann entropy + kinetic energy) admit a unique minimizer among the density operators having a given local density n(x)? We give a positive answer to that question, in dimension one. This enables to define rigourously the notion of local quantum equilibrium, or quantum Maxwellian, which i...

in this paper, we used quantum chemical approach to shed light on the catalytic mechanism of γ-carbonic anhydrase (γ-ca) to convert carbon dioxide to bicarbonate ion. density functional theory (dft) using b3lyp and ub3lyp functional and three split-valance including 6-31g*, 6-311g** and 6-311++g** basis sets were used to calculate the details of electronic structure and electronic energy of act...