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Murat Keceli, Ph.D. - Publications

Affiliations: 
2012 Chemical Physics University of Illinois, Urbana-Champaign, Urbana-Champaign, IL 
Area:
Theoretical and Computational Chemistry
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22 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Elliott SN, Keçeli M, Ghosh MK, Somers KP, Curran HJ, Klippenstein SJ. High-Accuracy Heats of Formation for Alkane Oxidation: From Small to Large via the Automated CBH-ANL Method. The Journal of Physical Chemistry. A. PMID 36695527 DOI: 10.1021/acs.jpca.2c07248  0.473
2021 Ruiz J, Misa K, Seshappan A, Keçeli M, Sode O. Exploring the anharmonic vibrational structure of carbon dioxide trimers. The Journal of Chemical Physics. 154: 144302. PMID 33858169 DOI: 10.1063/5.0039793  0.733
2020 Yu VW, Campos C, Dawson W, García A, Havu V, Hourahine B, Huhn WP, Jacquelin M, Jia W, Keçeli M, Laasner R, Li Y, Lin L, Lu J, Moussa J, et al. ELSI — An open infrastructure for electronic structure solvers Computer Physics Communications. 256: 107459. DOI: 10.1016/J.Cpc.2020.107459  0.356
2019 Maystrovsky S, Keçeli M, Sode O. Understanding the anharmonic vibrational structure of the carbon dioxide dimer. The Journal of Chemical Physics. 150: 144302. PMID 30981225 DOI: 10.1063/1.5089460  0.752
2019 Fletcher GD, Bertoni C, Keçeli M, D'Mello M. Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond Method. Journal of Computational Chemistry. PMID 30919485 DOI: 10.1002/Jcc.25818  0.399
2019 Keçeli M, Elliott SN, Li Y, Johnson MS, Cavallotti C, Georgievskii Y, Green WH, Pelucchi M, Wozniak JM, Jasper AW, Klippenstein SJ. Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics Proceedings of the Combustion Institute. 37: 363-371. DOI: 10.1016/j.proci.2018.07.113  0.386
2018 Keçeli M, Corsetti F, Campos C, Roman JE, Zhang H, Vázquez-Mayagoitia Á, Zapol P, Wagner AF. SIESTA-SIPs: Massively parallel spectrum-slicing eigensolver for an ab initio molecular dynamics package. Journal of Computational Chemistry. 39: 1806-1814. PMID 30141534 DOI: 10.1002/Jcc.25350  0.578
2018 Sarikurt S, Çakır D, Keçeli M, Sevik C. The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers. Nanoscale. PMID 29714796 DOI: 10.1039/C7Nr09144C  0.316
2016 Fang Z, Both J, Li S, Yue S, Aprà E, Keçeli M, Wagner AF, Dixon DA. Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory. Journal of Chemical Theory and Computation. PMID 27384926 DOI: 10.1021/Acs.Jctc.6B00464  0.575
2015 Keçeli M, Zhang H, Zapol P, Dixon DA, Wagner AF. Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-binding. Journal of Computational Chemistry. PMID 26576689 DOI: 10.1002/Jcc.24254  0.57
2014 Hirata S, Sode O, Keçeli M, Yagi K, Li J. Response to "Comment on 'Fermi resonance in solid CO2 under pressure'" [J. Chem. Phys. 140, 177101 (2014)]. The Journal of Chemical Physics. 140: 177102. PMID 24811670 DOI: 10.1063/1.4873692  0.688
2013 Sode O, Keçeli M, Yagi K, Hirata S. Fermi resonance in solid CO2 under pressure. The Journal of Chemical Physics. 138: 074501. PMID 23445018 DOI: 10.1063/1.4790537  0.743
2012 Yagi K, Keçeli M, Hirata S. Optimized coordinates for anharmonic vibrational structure theories. The Journal of Chemical Physics. 137: 204118. PMID 23205992 DOI: 10.1063/1.4767776  0.582
2012 Hermes MR, Keçeli M, Hirata S. Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections. The Journal of Chemical Physics. 136: 234109. PMID 22779583 DOI: 10.1063/1.4729602  0.604
2012 Hirata S, Keçeli M, Ohnishi YY, Sode O, Yagi K. Extensivity of energy and electronic and vibrational structure methods for crystals. Annual Review of Physical Chemistry. 63: 131-53. PMID 22224701 DOI: 10.1146/Annurev-Physchem-032511-143718  0.731
2011 Keçeli M, Hirata S. Size-extensive vibrational self-consistent field method. The Journal of Chemical Physics. 135: 134108. PMID 21992283 DOI: 10.1063/1.3644895  0.602
2010 Keçeli M, Hirata S, Yagi K. First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Gamma approximation. The Journal of Chemical Physics. 133: 034110. PMID 20649311 DOI: 10.1063/1.3462238  0.663
2010 Hirata S, Keçeli M, Yagi K. First-principles theories for anharmonic lattice vibrations. The Journal of Chemical Physics. 133: 034109. PMID 20649310 DOI: 10.1063/1.3462237  0.621
2010 Keçeli M, Hirata S. Fast coupled-cluster singles and doubles for extended systems: Application to the anharmonic vibrational frequencies of polyethylene in the Γ approximation Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.115107  0.601
2009 Keceli M, Shiozaki T, Yagi K, Hirata S. Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO-, CH3+, and CH3 Molecular Physics. 107: 1283-1301. DOI: 10.1080/00268970902889626  0.686
2009 Sode O, Keçeli M, Hirata S, Yagi K. Coupled-cluster and many-body perturbation study of energies, structures, and phonon dispersions of solid hydrogen fluoride International Journal of Quantum Chemistry. 109: 1928-1939. DOI: 10.1002/Qua.22022  0.754
2006 Keçeli M, Oktel MÖ. Tkachenko modes and structural phase transitions of the vortex lattice of a two-component Bose-Einstein condensate Physical Review A. 73. DOI: 10.1103/Physreva.73.023611  0.363
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