Zobrazeno 1 - 10
of 63
pro vyhledávání: '"Konstantin N. Kudin"'
Publikováno v:
The Leading Edge. 39:828-833
The U.S. Gulf of Mexico (GoM) geology is well known for prolific structural hydrocarbon traps created by salt tectonics. In many areas, these structures lie below salt overhangs or thick canopies, requiring advanced seismic imaging to identify prospe
Autor:
Maksym Kryvohuz, Ailin Yin, Henning Kuehl, Christian Theriot, William H. Butler, Michael F. Selim, Konstantin N. Kudin
Publikováno v:
The Leading Edge. 37:223-229
Subsalt imaging in the Gulf of Mexico often suffers from illumination problems where various steep geologic features are not captured with conventional imaging techniques due to the lack of a direct wave path from the source to the steep reflector an
Publikováno v:
The Journal of Physical Chemistry C. 112:1396-1400
We present a comprehensive theoretical study of the polarizability of nanotubes and nanotube bundles modeled as periodic systems. Both static and dynamic fields are considered via our recent implementation of analytical methods for polarizability. Th
Publikováno v:
ESAIM: Mathematical Modelling and Numerical Analysis. 41:281-296
This paper reviews popular acceleration techniques to converge the non-linear self-consistent field equations appearing in quantum chemistry calculations with localized basis sets. The different methodologies, as well as their advantages and limitati
Publikováno v:
The Journal of Physical Chemistry B. 110:12860-12864
The longitudinal polarizabilities of carbon nanotubes are determined using first principles density functional theory. These results demonstrate that the polarizability per atom of a nanotube in the axial direction is primarily determined by the band
A comparison of hybrid density functional theory with photoemission of surface oxides of δ-plutonium
Autor:
M. T. Butterfield, I. D. Prodan, K.S. Graham, John J. Joyce, Richard L. Martin, D. P. Moore, Gustavo E. Scuseria, A. J. Arko, E. Guziewicz, Luis A. Morales, Konstantin N. Kudin, Tomasz Durakiewicz, José A. Sordo
Publikováno v:
Surface Science. 600:1637-1640
We carried out high resolution photoelectron spectroscopy (PES) studies on a gallium stabilized δ-phase plutonium sample cleaned by laser ablation and gas dosed with O 2 . The measurements were made at a sample temperature of 77 K with an overall in
Publikováno v:
Molecular Physics. 104:701-714
Geometry optimization of large QM/MM systems is usually carried out by alternating a second-order optimization of the QM region using internal coordinates (‘macro-iterations’), and a first-order optimization of the MM region using Cartesian coord
Publikováno v:
Journal of the American Ceramic Society. 88:2143-2151
The effects of lanthanide co-dopants on oxygen diffusion in yttria-stabilized zirconia (YSZ) are studied using a combined first principles density functional theory (DFT)/kinetic Monte Carlo (kMC) modeling approach. DFT methods are used to calculate
Autor:
Giovanni Scalmani, Konstantin N. Kudin, Michael J. Frisch, Gustavo E. Scuseria, Christian Silvio Pomelli, Vincenzo Barone
Publikováno v:
Theoretical Chemistry Accounts. 111:90-100
This work describes a new and low-scaling implementation of the polarizable continuum model (PCM) for computing the self-consistent solvent reaction field. The PCM approach is both general and accurate. It is applicable in the framework of both quant
Publikováno v:
The Journal of Chemical Physics. 118:5364-5368
The numerical solution of the electronic structure problem in Kohn–Sham density functional theory may in certain cases yield fractional occupancy of the single-particle orbitals. In this paper, we propose a quadratically convergent approach for sim