M. Keçeli

发表

Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics

W. Green, S. Klippenstein, C. Cavallotti, 2019, Proceedings of the Combustion Institute.

SIESTA‐SIPs: Massively parallel spectrum‐slicing eigensolver for an ab initio molecular dynamics package

J. E. Román, Á. Vázquez-Mayagoitia, P. Zapol, 2018, J. Comput. Chem..

Understanding the anharmonic vibrational structure of the carbon dioxide dimer.

M. Keçeli, O. Sode, Samuel Maystrovsky, 2019, The Journal of chemical physics.

Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis

Kevin B. Moore, H. Schaefer, S. Klippenstein, 2020 .

ELSI - An open infrastructure for electronic structure solvers

Mathias Jacquelin, Yingzhou Li, Weile Jia, 2019, Comput. Phys. Commun..

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.

Jonathan M Waldrop, Edward F. Valeev, Jeffery S. Boschen, 2021, Chemical reviews.

Large-Scale Benchmark of Electronic Structure Solvers with the ELSI Infrastructure

Chao Yang, Mathias Jacquelin, Yingzhou Li, 2019 .

Optimized coordinates for anharmonic vibrational structure theories.

S. Hirata, M. Keçeli, K. Yagi, 2012, The Journal of chemical physics.

First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Gamma approximation.

S. Hirata, M. Keçeli, K. Yagi, 2010, The Journal of chemical physics.

The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers.

C. Sevik, S. Sarikurt, M. Keçeli, 2018, Nanoscale.

Fermi resonance in solid CO2 under pressure.

S. Hirata, M. Keçeli, K. Yagi, 2013, The Journal of chemical physics.

Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO–, CH3 +, and CH3

So Hirata, Toru Shiozaki, Murat Keçeli, 2009 .

Systematically derived thermodynamic properties for alkane oxidation

Kevin B. Moore, H. Curran, S. Klippenstein, 2023, Combustion and Flame.

Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory.

D. Dixon, E. Aprá, A. Wagner, 2016, Journal of chemical theory and computation.

Computation of the Thermal Expansion Coefficient of Graphene with Gaussian Approximation Potentials

Á. Vázquez-Mayagoitia, C. Sevik, M. Keçeli, 2021, The Journal of Physical Chemistry C.

Ansatz from nonlinear optics applied to trapped Bose-Einstein condensates

F. Ilday, M. Keçeli, M. Oktel, 2007, cond-mat/0703779.

Extensivity of energy and electronic and vibrational structure methods for crystals.

S. Hirata, M. Keçeli, K. Yagi, 2012, Annual review of physical chemistry.

Valence : A Massively Parallel Implementation of the Variational Subspace Valence Bond Method

Colleen Bertoni, Murat Keçeli, Graham D. Fletcher, 2018, J. Comput. Chem..

Shift‐and‐invert parallel spectral transformation eigensolver: Massively parallel performance for density‐functional based tight‐binding

Hong Zhang, Albert F. Wagner, David A. Dixon, 2016, J. Comput. Chem..

Ab Initio Ice, Dry Ice, and Liquid Water

S. Hirata, M. Keçeli, K. Yagi, 2017 .

ELSI - An open infrastructure for electronic structure solvers

Chao Yang, Yingzhou Li, Alberto García, 2019, Comput. Phys. Commun..

High-Accuracy Heats of Formation for Alkane Oxidation: From Small to Large via the Automated CBH-ANL Method.

H. Curran, S. Klippenstein, K. Somers, 2023, The journal of physical chemistry. A.

Fast coupled-cluster singles and doubles for extended systems: Application to the anharmonic vibrational frequencies of polyethylene in the Γ approximation

S. Hirata, M. Keçeli, 2010 .

Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections.

S. Hirata, M. Hermes, M. Keçeli, 2012, The Journal of chemical physics.

Coupled-cluster and many-body perturbation study of energies, structures, and phonon dispersions of solid hydrogen fluoride†

So Hirata, Murat Keçeli, Olaseni Sode, 2009 .

First-principles theories for anharmonic lattice vibrations.

S. Hirata, M. Keçeli, K. Yagi, 2010, The Journal of chemical physics.

Computational interstellar chemistry

Edward F. Valeev, M. Head‐Gordon, P. Fan, 2010 .

Tkachenko modes and structural phase transitions of the vortex lattice of a two component Bose-Einstein condensate

M. Keçeli, M. Oktel, 2005, cond-mat/0511512.

Extensivity of energy and electronic and vibrational structure methods for crystals.

S. Hirata, M. Keçeli, K. Yagi, 2012, Annual review of physical chemistry.

Size-extensive vibrational self-consistent field method.

So Hirata, Murat Keçeli, S. Hirata, 2011, The Journal of chemical physics.