Search Results - "Keçeli, Murat"

High-Accuracy Heats of Formation for Alkane Oxidation: From Small to Large via the Automated CBH-ANL Method by Elliott, Sarah N., Keçeli, Murat, Ghosh, Manik K., Somers, Kieran P., Curran, Henry J., Klippenstein, Stephen J.

“…It is generally challenging to obtain high-accuracy predictions for the heat of formation for species with more than a handful of heavy atoms, such as those of…”
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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape by Kowalski, Karol, Bair, Raymond, Bauman, Nicholas P, Boschen, Jeffery S, Bylaska, Eric J, Daily, Jeff, de Jong, Wibe A, Dunning, Thom, Govind, Niranjan, Harrison, Robert J, Keçeli, Murat, Keipert, Kristopher, Krishnamoorthy, Sriram, Kumar, Suraj, Mutlu, Erdal, Palmer, Bruce, Panyala, Ajay, Peng, Bo, Richard, Ryan M, Straatsma, T. P, Sushko, Peter, Valeev, Edward F, Valiev, Marat, van Dam, Hubertus J. J, Waldrop, Jonathan M, Williams-Young, David B, Yang, Chao, Zalewski, Marcin, Windus, Theresa L

“…Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the…”
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Computation of the Thermal Expansion Coefficient of Graphene with Gaussian Approximation Potentials by Demiroğlu, İlker, Karaaslan, Yenal, Kocabaş, Tuğbey, Keçeli, Murat, Vázquez-Mayagoitia, Álvaro, Sevik, Cem

“…Direct experimental measurement of thermal expansion coefficient without substrate effects is a challenging task for two-dimensional (2D) materials, and its…”
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Size-extensive vibrational self-consistent field method by Keçeli, Murat, Hirata, So

“…The vibrational self-consistent field (VSCF) method is a mean-field approach to solve the vibrational Schrödinger equation and serves as a basis of vibrational…”
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Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis by Elliott, Sarah N., Moore, Kevin B., Copan, Andreas V., Keçeli, Murat, Cavallotti, Carlo, Georgievskii, Yuri, Schaefer, Henry F., Klippenstein, Stephen J.

“…Large scale implementation of high level computational theoretical chemical kinetics offers the prospect for dramatically improving the fidelity of combustion…”
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Systematically derived thermodynamic properties for alkane oxidation by Elliott, Sarah N., Moore, Kevin B., Copan, Andreas V., Georgievskii, Yuri, Keçeli, Murat, Somers, Kieran P., Ghosh, Manik K., Curran, Henry J., Klippenstein, Stephen J.

“…Key combustion properties, such as ignition delay time, show strong sensitivity to the thermochemistry of the main species in the standard radical oxidation…”
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Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory by Fang, Zongtang, Both, Johan, Li, Shenggang, Yue, Shuwen, Aprà, Edoardo, Keçeli, Murat, Wagner, Albert F, Dixon, David A

“…The heats of formation and the normalized clustering energies (NCEs) for the group 4 and group 6 transition metal oxide (TMO) trimers and tetramers have been…”
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Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond Method by Fletcher, Graham D., Bertoni, Colleen, Keçeli, Murat, D'Mello, Michael

“…This work describes the software package, Valence, for the calculation of molecular energies using the variational subspace valence bond (VSVB) method. VSVB is…”
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Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-binding by Keçeli, Murat, Zhang, Hong, Zapol, Peter, Dixon, David A., Wagner, Albert F.

“…The Shift‐and‐invert parallel spectral transformations (SIPs), a computational approach to solve sparse eigenvalue problems, is developed for massively…”
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Extensivity of energy and electronic and vibrational structure methods for crystals by Hirata, So, Keçeli, Murat, Ohnishi, Yu-ya, Sode, Olaseni, Yagi, Kiyoshi

“…A pedagogical proof is presented for the extensivity of energies of metallic and nonmetallic crystals that proceeds by elucidating the asymptotic distance…”
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Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO-, CH3 +, and CH3 by Keçeli, Murat, Shiozaki, Toru, Yagi, Kiyoshi, Hirata, So

“…A general scheme to predict anharmonic vibrational frequencies and vibrationally-averaged structures and rotational constants of molecules is presented with…”
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Coupled-cluster and many-body perturbation study of energies, structures, and phonon dispersions of solid hydrogen fluoride by Sode, Olaseni, Keçeli, Murat, Hirata, So, Yagi, Kiyoshi

“…A linear‐scaling electron‐correlation method based on a truncated many‐body expansion of the energies of molecular crystals has been applied to solid hydrogen…”
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Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics by Keçeli, Murat, Elliott, Sarah N., Li, Yi-Pei, Johnson, Matthew S., Cavallotti, Carlo, Georgievskii, Yuri, Green, William H., Pelucchi, Matteo, Wozniak, Justin M., Jasper, Ahren W., Klippenstein, Stephen J.

“…Large-scale implementation of high level computational theoretical chemical kinetics offers the prospect for dramatically improving the fidelity of combustion…”
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ELSI — An open infrastructure for electronic structure solvers by Yu, Victor Wen-zhe, Campos, Carmen, Dawson, William, García, Alberto, Havu, Ville, Hourahine, Ben, Huhn, William P., Jacquelin, Mathias, Jia, Weile, Keçeli, Murat, Laasner, Raul, Li, Yingzhou, Lin, Lin, Lu, Jianfeng, Moussa, Jonathan, Roman, Jose E., Vázquez-Mayagoitia, Álvaro, Yang, Chao, Blum, Volker

“…Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case…”
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Fast coupled-cluster singles and doubles for extended systems: Application to the anharmonic vibrational frequencies of polyethylene in the Γ approximation by Keçeli, Murat, Hirata, So

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SIESTA‐SIPs: Massively parallel spectrum‐slicing eigensolver for an ab initio molecular dynamics package by Keçeli, Murat, Corsetti, Fabiano, Campos, Carmen, Roman, Jose E., Zhang, Hong, Vázquez‐Mayagoitia, Álvaro, Zapol, Peter, Wagner, Albert F.

“…Integration of Shift‐and‐Invert Parallel Spectral Transformation (SIPs) eigensolver (as implemented in the SLEPc library) into an ab initio molecular dynamics…”
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Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond Method by Fletcher, Graham D., Bertoni, Colleen, Keçeli, Murat, D'Mello, Michael

“…This work describes the software package, Valence, for the calculation of molecular energies using the variational subspace valence bond (VSVB) method. VSVB is…”
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Computation of the Thermal Expansion Coefficient of Graphene with Gaussian Approximation Potentials by Demiroğlu, İlker, Karaaslan, Yenal, Kocabaş, Tuğbey, Keçeli, Murat, Vázquez-Mayagoitia, Álvaro, Sevik, Cem

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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape by Kowalski, Karol, Bair, Raymond, Bauman, Nicholas P., Boschen, Jeffery S., Bylaska, Eric J., Daily, Jeff, de Jong, Wibe A., Dunning, Thom, Govind, Niranjan, Harrison, Robert J., Keçeli, Murat, Keipert, Kristopher, Krishnamoorthy, Sriram, Kumar, Suraj, Mutlu, Erdal, Palmer, Bruce, Panyala, Ajay, Peng, Bo, Richard, Ryan M., Straatsma, T. P., Sushko, Peter, Valeev, Edward F., Valiev, Marat, van Dam, Hubertus J., Waldrop, Jonathan M., Williams-Young, David B., Yang, Chao, Zalewski, Marcin, Windus, Theresa L.

“…Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the…”
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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape by Kowalski, Karol, Bair, Raymond, Bauman, Nicholas P., Boschen, Jeffery S., Bylaska, Eric J., Daily, Jeff, de Jong, Wibe A., Dunning, Jr., Thom, Govind, Niranjan, Harrison, Robert J., Keçeli, Murat, Keipert, Kristopher, Krishnamoorthy, Sriram, Kumar, Suraj, Mutlu, Erdal, Palmer, Bruce, Panyala, Ajay, Peng, Bo, Richard, Ryan M., Straatsma, T. P., Sushko, Peter, Valeev, Edward F., Valiev, Marat, van Dam, Hubertus J. J., Waldrop, Jonathan M., Williams-Young, David B., Yang, Chao, Zalewski, Marcin, Windus, Theresa L.

“…Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the…”
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