A Sequential Molecular Mechanics/Quantum Mechanics Study of the
... Abstract: We report gas-phase electronic spectra of formamide, N-methyformamide, acetamide, and Nmethylacetamide at 300 K calculated using a combination of classical molecular dynamics and timedependent density functional theory (TDDFT). In comparison to excitation energies computed using the global ...
... Abstract: We report gas-phase electronic spectra of formamide, N-methyformamide, acetamide, and Nmethylacetamide at 300 K calculated using a combination of classical molecular dynamics and timedependent density functional theory (TDDFT). In comparison to excitation energies computed using the global ...
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... trend is observed again that use of the Lee–Yang–Parr correlation functional slightly increases both the average absolute difference and the standard deviation, compared with the other two hybrid functionals, although the effect is small. The performance of MP2 is between the local and hybrid functi ...
... trend is observed again that use of the Lee–Yang–Parr correlation functional slightly increases both the average absolute difference and the standard deviation, compared with the other two hybrid functionals, although the effect is small. The performance of MP2 is between the local and hybrid functi ...
TELESCOPING, RATIONAL-VALUED SERIES, AND ZETA
... shown that the first sum in part (ii) is a rational differential. It remains to prove both uniqueness and that the second sum is not a rational differential. It suffices to show, for both, that the only way the second sum is a rational differential is when it is zero. Indeed, if the representative part of ...
... shown that the first sum in part (ii) is a rational differential. It remains to prove both uniqueness and that the second sum is not a rational differential. It suffices to show, for both, that the only way the second sum is a rational differential is when it is zero. Indeed, if the representative part of ...
Controlled Coupling and Occupation of Silicon Atomic Quantum Dots
... lattice, as through-space covalent bonding is negligible beyond DB separations of ~4 Å. Calculations at zero temperature were performed on a silicon cluster model containing two P (dopant) atoms using hybrid density function theory.26,27,28 The calculations reveal that the DB electrons are partially ...
... lattice, as through-space covalent bonding is negligible beyond DB separations of ~4 Å. Calculations at zero temperature were performed on a silicon cluster model containing two P (dopant) atoms using hybrid density function theory.26,27,28 The calculations reveal that the DB electrons are partially ...
Spin-orbit coupling effects, interactions and superconducting
... coupling (SOI) and Coulomb interaction in carbon nanotubes (CNTs) as well as quantum wires. We derive low energy theories for both systems, using the bosonization technique and obtain analytic expressions for the correlation functions that allow us to compute basically all observables of interest. W ...
... coupling (SOI) and Coulomb interaction in carbon nanotubes (CNTs) as well as quantum wires. We derive low energy theories for both systems, using the bosonization technique and obtain analytic expressions for the correlation functions that allow us to compute basically all observables of interest. W ...
Lectures on Quantum Mechanics (nonlinear PDE point of view)
... recent progress in the theory of global attractors of nonlinear hyperbolic PDEs. Namely, we suggest that i) the quantum stationary states form a global attractor of the coupled Maxwell-Schrödinger or Maxwell-Dirac equations, in the presence of an external confining potential, and ii) the wave-partic ...
... recent progress in the theory of global attractors of nonlinear hyperbolic PDEs. Namely, we suggest that i) the quantum stationary states form a global attractor of the coupled Maxwell-Schrödinger or Maxwell-Dirac equations, in the presence of an external confining potential, and ii) the wave-partic ...
Excited-State Intramolecular Proton Transfer in 3
... by scanning the detection monochromator manually in 5-nm steps. The spectral sensitivity of the detection system was calibrated with a tungsten-halogen standard lamp (Optronic). Temporal Resolution of Tautomer Fluorescence. Two sets of time-resolved fluorescence measurements were performed, with exc ...
... by scanning the detection monochromator manually in 5-nm steps. The spectral sensitivity of the detection system was calibrated with a tungsten-halogen standard lamp (Optronic). Temporal Resolution of Tautomer Fluorescence. Two sets of time-resolved fluorescence measurements were performed, with exc ...
Compatibility of Quark and Resonant Picture Excited Baryon
... patterns [1, 6, 7], and thus capture at least some nontrivial QCD dynamics. Specifically, in Ref. [1] we demonstrated these degeneracies for the case of the mixed-symmetry ℓ = 1 negative-parity states in the simple quark-shell model, where ℓ denotes the orbital angular momentum of a single quark exc ...
... patterns [1, 6, 7], and thus capture at least some nontrivial QCD dynamics. Specifically, in Ref. [1] we demonstrated these degeneracies for the case of the mixed-symmetry ℓ = 1 negative-parity states in the simple quark-shell model, where ℓ denotes the orbital angular momentum of a single quark exc ...
Practice Test_final_161_F2015
... 37. Which of the following is included as a postulate in the kinetic molecular theory of an ideal gas? A) Collisions between molecules are all elastic. B) All molecules move randomly in zigzag directions. C) The distance between gas molecules is small compared with the size of the molecule. D) All t ...
... 37. Which of the following is included as a postulate in the kinetic molecular theory of an ideal gas? A) Collisions between molecules are all elastic. B) All molecules move randomly in zigzag directions. C) The distance between gas molecules is small compared with the size of the molecule. D) All t ...
