Physics of Smell - Department of Theoretical Physics
... of mirror molecules that according to vibration theory should smell the same but in reality they smell differs. It turns out, that because of the molecule’s shape (and subsequently its attachment to the receptor) in one instance not all vibrations are present and structurally same (but mirror) molec ...
... of mirror molecules that according to vibration theory should smell the same but in reality they smell differs. It turns out, that because of the molecule’s shape (and subsequently its attachment to the receptor) in one instance not all vibrations are present and structurally same (but mirror) molec ...
Document
... degeneracy, so that secular determinants of that order must be solved. In addition, while the perturbation splits some of the degenerate levels, the brute force diagonalization of the secular determinant does not give the physical reason for the nature of the splitting. Thus, the n = 2 level of the ...
... degeneracy, so that secular determinants of that order must be solved. In addition, while the perturbation splits some of the degenerate levels, the brute force diagonalization of the secular determinant does not give the physical reason for the nature of the splitting. Thus, the n = 2 level of the ...
Ground- and Excited-State Properties of DNA Base Molecules from
... and allows for a qualitative identification of binding sites. In Table 6 we compile the calculated dipole values for the DNA bases. Because of them being almost planar, we find the dipole moments perpendicular to the molecular planes (z-direction in Table 6) nearly negligible. In the case of adenine ...
... and allows for a qualitative identification of binding sites. In Table 6 we compile the calculated dipole values for the DNA bases. Because of them being almost planar, we find the dipole moments perpendicular to the molecular planes (z-direction in Table 6) nearly negligible. In the case of adenine ...
The Dance of Molecules - American Chemical Society
... complementary.3 Access to temporal dynamics in frequency-domain spectroscopy comes through interpretation of complex spectra, rather than through monitoring of a relatively simple time-dependent signal. Because of the exquisite detail of frequency-domain spectra, if one can learn to decode their mea ...
... complementary.3 Access to temporal dynamics in frequency-domain spectroscopy comes through interpretation of complex spectra, rather than through monitoring of a relatively simple time-dependent signal. Because of the exquisite detail of frequency-domain spectra, if one can learn to decode their mea ...
Five ways to the nonresonant dynamic Stark effect
... formalism. We first discuss a classical harmonic oscillator with resonant frequency i, driven in a field E共t兲 = E cos共 t兲. If there is more than one resonance i, the result below will be summed over i. The interaction potential depends on the component of the electric field directed along the dip ...
... formalism. We first discuss a classical harmonic oscillator with resonant frequency i, driven in a field E共t兲 = E cos共 t兲. If there is more than one resonance i, the result below will be summed over i. The interaction potential depends on the component of the electric field directed along the dip ...
Phys. Rev. Lett. 103, 023601 (2009).
... Two-photon emission (TPE) is a single electron transition accompanied by the emission of a photon pair. A possible second-order perturbation calculation of such TPE spectra requires summation over all system states, which span the virtual state. The energy of each individual photon of the pair is no ...
... Two-photon emission (TPE) is a single electron transition accompanied by the emission of a photon pair. A possible second-order perturbation calculation of such TPE spectra requires summation over all system states, which span the virtual state. The energy of each individual photon of the pair is no ...
TiberCAD: towards multiscale simulation of optoelectronic devices
... ill-conditioned Jacobian as the diffusion coefficients in the linearized continuity equations are proportional to the particle densities. The conditioning is improved by an appropriate diagonal scaling. The linear system is solved by means of iterative solvers (bi-conjugate gradient with ...
... ill-conditioned Jacobian as the diffusion coefficients in the linearized continuity equations are proportional to the particle densities. The conditioning is improved by an appropriate diagonal scaling. The linear system is solved by means of iterative solvers (bi-conjugate gradient with ...
application of the variational principle to quantum
... method’ It is a useful tool for situations where you are unable to solve the Schrodinger equation because of its mathematical complexity. A variational principle is a scientific principle used within the calculus of variations, which develops general methods for finding functions which minimize or m ...
... method’ It is a useful tool for situations where you are unable to solve the Schrodinger equation because of its mathematical complexity. A variational principle is a scientific principle used within the calculus of variations, which develops general methods for finding functions which minimize or m ...
Head-Gordon`s
... determination of the electron density, without the intermediary of a wave function, by developing approximate functional forms. DFT is an increasingly significant branch of molecular quantum mechanics with its primary virtue being the fact that it can be applied to larger chemical systems than the s ...
... determination of the electron density, without the intermediary of a wave function, by developing approximate functional forms. DFT is an increasingly significant branch of molecular quantum mechanics with its primary virtue being the fact that it can be applied to larger chemical systems than the s ...
Electronic Structure of Multi-Electron Quantum Dots
... Multiplying one-electron functions together (e.g., F = y1,0 y1,0 y2,0 y2,0 y2,1 ) allows us to form multi-electron spatial wavefunctions that can be combined with the spin eigenfunctions. However, the combinations of spin and spatial wavefunctions must obey Pauli’s exclusion principle as described i ...
... Multiplying one-electron functions together (e.g., F = y1,0 y1,0 y2,0 y2,0 y2,1 ) allows us to form multi-electron spatial wavefunctions that can be combined with the spin eigenfunctions. However, the combinations of spin and spatial wavefunctions must obey Pauli’s exclusion principle as described i ...
Two-Center Gaussian potential well for studying light nucleus in
... well (Fig. 2a) can describe their energy levels. But in light nucleus with almost half full shells N=2, the nucleons have been observed to cluster structure with a two-center structure. For example 8Be isotope at the ground state has two alpha cluster structure and decays to alpha particles by 92 ke ...
... well (Fig. 2a) can describe their energy levels. But in light nucleus with almost half full shells N=2, the nucleons have been observed to cluster structure with a two-center structure. For example 8Be isotope at the ground state has two alpha cluster structure and decays to alpha particles by 92 ke ...
Full Text PDF
... In calculations we used two ab initio codes: OpenMx [4] and Quantum Espresso [5]. The first one uses atomic orbitals, the second one uses plane waves as the basis set for wave functions. The fully relativistic pseudopotentials are distributed only with OpenMx package. However, due to a very large nu ...
... In calculations we used two ab initio codes: OpenMx [4] and Quantum Espresso [5]. The first one uses atomic orbitals, the second one uses plane waves as the basis set for wave functions. The fully relativistic pseudopotentials are distributed only with OpenMx package. However, due to a very large nu ...
Laser Light amplification by stimulated emission of
... Optical excitation of atoms Atomic level population achieved by light irradiation (N2(t=0)=0) Thin cavity crossed by a light beam (negligible light intensity losses) d N1 d N 2 N1BW N 2 BW N 2 A21 dt dt N N1 N 2 ...
... Optical excitation of atoms Atomic level population achieved by light irradiation (N2(t=0)=0) Thin cavity crossed by a light beam (negligible light intensity losses) d N1 d N 2 N1BW N 2 BW N 2 A21 dt dt N N1 N 2 ...
Franck–Condon principle
The Franck–Condon principle is a rule in spectroscopy and quantum chemistry that explains the intensity of vibronic transitions. Vibronic transitions are the simultaneous changes in electronic and vibrational energy levels of a molecule due to the absorption or emission of a photon of the appropriate energy. The principle states that during an electronic transition, a change from one vibrational energy level to another will be more likely to happen if the two vibrational wave functions overlap more significantly.