| 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 | 159 | 2018 |
| Optimized coordinates for anharmonic vibrational structure theories K Yagi, M Keçeli, S Hirata The Journal of Chemical Physics 137 (20), 2012 | 121 | 2012 |
| 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 | 86 | 2019 |
| 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 | 64 | 2021 |
| Fermi resonance in solid CO2 under pressure O Sode, M Keçeli, K Yagi, S Hirata The Journal of Chemical Physics 138 (7), 2013 | 62 | 2013 |
| Size-extensive vibrational self-consistent field method M Keçeli, S Hirata The Journal of chemical physics 135 (13), 2011 | 53 | 2011 |
| Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis SN Elliott, KB Moore III, AV Copan, M Keçeli, C Cavallotti, Y Georgievskii, ... Proceedings of the Combustion Institute 38 (1), 375-384, 2021 | 52 | 2021 |
| First-principles theories for anharmonic lattice vibrations S Hirata, M Keçeli, K Yagi The Journal of chemical physics 133 (3), 2010 | 48 | 2010 |
| 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 | 47 | 2020 |
| 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 | 47 | 2009 |
| 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 | 46 | 2009 |
| 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 | 37 | 2016 |
| RMG-Reaction mechanism generator WH Green http://rmg. sourceforge. net/, 2011 | 35* | 2011 |
| 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 | 33* | 2013 |
| 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 | 29 | 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 (1), 131-153, 2012 | 26 | 2012 |
| Tkachenko modes and structural phase transitions of the vortex lattice of a two-component Bose-Einstein condensate M Keçeli, MÖ Oktel Physical Review A—Atomic, Molecular, and Optical Physics 73 (2), 023611, 2006 | 25 | 2006 |
| Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections MR Hermes, M Keçeli, S Hirata The Journal of Chemical Physics 136 (23), 2012 | 23 | 2012 |
| High-accuracy heats of formation for alkane oxidation: From small to large via the automated CBH-anl method SN Elliott, M Keçeli, MK Ghosh, KP Somers, HJ Curran, SJ Klippenstein The Journal of Physical Chemistry A 127 (6), 1512-1531, 2023 | 20 | 2023 |
| Systematically derived thermodynamic properties for alkane oxidation SN Elliott, KB Moore III, AV Copan, Y Georgievskii, M Keçeli, KP Somers, ... Combustion and Flame 257, 112487, 2023 | 17 | 2023 |
So HirataMarvin T. Schmidt Professor, University of Illinois at Urbana-Champaign確認したメール アドレス: illinois.edu
