murat keçeli
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Optimized coordinates for anharmonic vibrational structure theories
K Yagi, M Keçeli, S Hirata
The Journal of Chemical Physics 137 (20), 204118, 2012
The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers
S Sarikurt, D Çakır, M Keçeli, C Sevik
Nanoscale 10 (18), 8859-8868, 2018
Fermi resonance in solid CO2 under pressure
O Sode, M Keçeli, K Yagi, S Hirata
The Journal of Chemical Physics 138 (7), 074501, 2013
Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics
M Keçeli, SN Elliott, YP Li, MS Johnson, C Cavallotti, Y Georgievskii, ...
Proceedings of the Combustion Institute 37 (1), 363-371, 2019
Size-extensive vibrational self-consistent field method
M Keçeli, S Hirata
The Journal of chemical physics 135 (13), 134108, 2011
Coupled‐cluster and many‐body perturbation study of energies, structures, and phonon dispersions of solid hydrogen fluoride
O Sode, M Keçeli, S Hirata, K Yagi
International Journal of Quantum Chemistry 109 (9), 1928-1939, 2009
First-principles theories for anharmonic lattice vibrations
S Hirata, M Keçeli, K Yagi
The Journal of chemical physics 133 (3), 034109, 2010
Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO, CH3 +, and …
M Keceli, T Shiozaki, K Yagi, S Hirata
Molecular Physics 107 (8-12), 1283-1301, 2009
RMG-reaction mechanism generator v4. 0.1
WH Green, JW Allen, BA Buesser, RW Ashcraft, GJ Beran, CA Class, ...
RMG, Cambridge, MA, accessed Apr 9, 2018, 2013
RMG-Reaction Mechanism Generator
WH Green
http://rmg. sourceforge. net/, 2011
Tkachenko modes and structural phase transitions of the vortex lattice of a two-component Bose-Einstein condensate
M Keçeli, MÖ Oktel
Physical Review A 73 (2), 023611, 2006
ELSI—An open infrastructure for electronic structure solvers
VW Yu, C Campos, W Dawson, A García, V Havu, B Hourahine, WP Huhn, ...
Computer Physics Communications 256, 107459, 2020
Benchmark calculations of Energetic properties of Groups 4 and 6 transition metal oxide nanoclusters Including comparison to density functional theory
Z Fang, J Both, S Li, S Yue, E Apra, M Keceli, AF Wagner, DA Dixon
Journal of chemical theory and computation 12 (8), 3689-3710, 2016
Shift‐and‐invert parallel spectral transformation eigensolver: Massively parallel performance for density‐functional based tight‐binding
M Keçeli, H Zhang, P Zapol, DA Dixon, AF Wagner
Journal of computational chemistry 37 (4), 448-459, 2016
Extensivity of energy and electronic and vibrational structure methods for crystals
S Hirata, M Keçeli, Y Ohnishi, O Sode, K Yagi
Annual Review of Physical Chemistry 63, 131-153, 2012
Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections
MR Hermes, M Keçeli, S Hirata
The Journal of Chemical Physics 136 (23), 234109, 2012
First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the approximation
M Keçeli, S Hirata, K Yagi
The Journal of chemical physics 133 (3), 034110, 2010
From NWChem to NWChemEx: Evolving with the computational chemistry landscape
K Kowalski, R Bair, NP Bauman, JS Boschen, EJ Bylaska, J Daily, ...
Chemical reviews 121 (8), 4962-4998, 2021
Accurate Condensed Phase Quantum Chemistry
S Hirata, O Sode, M Keçeli, T Shimazaki
Taylor and Francis, 2011
SIESTA‐SIPs: Massively parallel spectrum‐slicing eigensolver for an ab initio molecular dynamics package
M Keçeli, F Corsetti, C Campos, JE Roman, H Zhang, ...
Journal of Computational Chemistry 39 (22), 1806-1814, 2018
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