Search results for "quantum theory"
showing 10 items of 234 documents
Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level
2015
International audience; Benzophenone, the parent of the diarylketone family, is a versatile compound commonly used as a UV blocker. It may also trigger triplet-based DNA photosensitization. Therefore, benzophenone is involved in DNA photodamage induction. In the absence of experimentally resolved structure, the mechanism of DNA damage production remains elusive. Employing a hybrid quantum mechanics/molecular mechanics approach, here we address the spin transfer mechanism between this drug and proximal thymine, that is, the DNA nucleobase most prone to suffer triplet damages.
Quantum Chemical Simulations of Excited-State Absorption Spectra of Photosynthetic Bacterial Reaction Center and Antenna Complexes
2011
The semiempirical ZINDO/S CIS configuration interaction method has been used to study the ground- and excited-state absorption spectra of wild type and heterodimer M202HL reaction centers from purple bacterium Rhodobacter sphaeroides as well as of peripheral LH2 and LH3 light harvesting complexes from purple bacterium Rhodopseudomonas acidophila. The calculations well reproduce the experimentally observed excited-state absorption spectra between 1000 and 17,000 cm(-1), despite the necessarily limited number of chromophores and protein subunits involved in the calculations. The electron density analysis reveals that the charge transfer between adjacent chromophores dominates the excited-stat…
Quantum effects in the capture of charged particles by dipolar polarizable symmetric top molecules. I. General axially nonadiabatic channel treatment
2013
The rate coefficients for capture of charged particles by dipolar polarizable symmetric top molecules in the quantum collision regime are calculated within an axially nonadiabatic channel approach. It uses the adiabatic approximation with respect to rotational transitions of the target within first-order charge-dipole interaction and takes into account the gyroscopic effect that decouples the intrinsic angular momentum from the collision axis. The results are valid for a wide range of collision energies (from single-wave capture to the classical limit) and dipole moments (from the Vogt-Wannier and fly-wheel to the adiabatic channel limit).
On the anomalous Stark effect in a thin disc-shaped quantum dot
2010
The effect of a lateral external electric field F on an exciton ground state in an InAs disc-shaped quantum dot has been studied using a variational method within the effective mass approximation. We consider that the radial dimension of the disc is very large compared to its height. This situation leads to separating the excitonic Hamiltonian into two independent parts: the lateral confinement which corresponds to a two-dimensional harmonic oscillator and an infinite square well in the growth direction. Our calculations show that the complete description of the lateral Stark shift requires both the linear and quadratic terms in F which explains that the exciton possess nonzero lateral dipo…
Direct perturbation theory in terms of energy derivatives: Fourth-order relativistic corrections at the Hartree–Fock level
2011
In this work, the quantum-chemical treatment of relativistic effects by means of direct perturbation theory is extended from its lowest order, DPT2, to the next higher order, DPT4. The required theory is given in terms of energy derivatives with the DPT4 energy correction defined as the corresponding second derivative with respect to the relativistic perturbation parameter λ(rel) = c(2) and c as the speed of light. To facilitate the implementation in standard quantum-chemical program packages, a general formulation of DPT starting from a nonrelativistic Lagrangian is developed, thereby expanding both wave function and operators in terms of λ(rel). The corresponding expressions, which incorp…
Reply to Comment on Measurement of quantum states of neutrons in the Earth's gravitational field
2003
Physical review / D 68(10), 108702 (2003). doi:10.1103/PhysRevD.68.108702
Vacuum induced spin-1/2 Berry's phase.
2002
We calculate the Berry phase of a spin-1/2 particle in a magnetic field considering the quantum nature of the field. The phase reduces to the standard Berry phase in the semiclassical limit and eigenstate of the particle acquires a phase in the vacuum. We also show how to generate a vacuum induced Berry phase considering two quantized modes of the field which has a interesting physical interpretation.
Measuring the heat exchange of a quantum process
2014
Very recently, interferometric methods have been proposed to measure the full statistics of work performed on a driven quantum system [Dorner et al. Phys. Rev. Lett. 110 230601 (2013)] and [Mazzola et al. Phys. Rev. Lett. 110 230602 (2013)]. The advantage of such schemes is that they replace the necessity to make projective measurements by performing phase estimation on an appropriately coupled ancilla qubit. These proposals are one possible route to the tangible experimental exploration of quantum thermodynamics, a subject which is the centre of much current attention due to the current control of mesoscopic quantum systems. In this Letter we demonstrate that a modification of the phase es…
Porphyrin amino acids-amide coupling, redox and photophysical properties of bis(porphyrin) amides.
2013
New trans-AB2C meso-substituted porphyrin amino acid esters with meso-substituents of tunable electron withdrawing power (B = mesityl, 4-C6H4F, 4-C6H4CF3, C6F5) were prepared as free amines 3a-3d, as N-acetylated derivatives Ac-3a-Ac-3d and corresponding zinc(II) complexes Zn-Ac-3a-Zn-Ac-3d. Several amide-linked bis(porphyrins) with a tunable electron density at each porphyrin site were obtained from the amino porphyrin precursors by condensation reactions (4a-4d) and mono- and bis(zinc(II)) complexes Zn(2)-4d and Zn(1)Zn(2)-4d were prepared. The electronic interaction between individual porphyrin units in bis(porphyrins) 4 is probed by electrochemical experiments (CV, EPR), electronic abso…
More Than Meets the Eye: Toward a Post-Materialist Model of Consciousness.
2015
Commonly accepted models of human consciousness have substantial shortcomings, in the sense that they cannot account for the entire scope of human experiences. The goal of this article is to describe a model with higher explanatory power, by integrating ideas from psychology and quantum mechanics. In the first part, the need for a paradigm change will be justified by presenting three types of phenomena that challenge the materialistic view of consciousness. The second part is about proposing an alternative view of reality and mind–matter manifestation that is able to accommodate these phenomena. Finally, the ideas from the previous parts will be combined with the psychological concepts deve…