Murat Keçeli

Argonne National Laboratory — United States

Physics and Astronomy · Physical Sciences

18h-index1.1kcitations65works0.42yr avg
OpenAlex↗ORCID↗Google Scholar↗Lab page↗

Accepting Students?

No reports yet. Know if this professor is taking students?

Research Topics

Advanced Chemical Physics Studies(25), Machine Learning in Materials Science(11), Quantum, superfluid, helium dynamics(9), Spectroscopy and Quantum Chemical Studies(8), Scientific Computing and Data Management(5)

Publications65 total

From Atomistic Models to Machine Learning: Predictive Design of Nanocarbons under Extreme Conditions
Carbon·2026
ChemGraph as an agentic framework for computational chemistry workflows
Communications Chemistry·2026· 1 citedOpen Access
Thermal conductivity limits of MoS2 and MoSe2: Revisiting high-order anharmonic lattice dynamics with machine learning potentials
Applied Physics Reviews·2025
AskHPC: A ChatBot for High Performance Computing User Support
2025· 1 citedOpen Access
Thermal Conductivity Limits of MoS$_2$ and MoSe$_2$: Revisiting High-Order Anharmonic Lattice Dynamics with Machine Learning Potentials
arXiv (Cornell University)·2025Open Access
AI Assistants to Enhance and Exploit the PETSc Knowledge Base
2025Open Access
Photochemical CO<sub>2</sub> Reduction by a Postsynthetically Modified Zr-MOF
Inorganic Chemistry·2025· 2 cited
AI Assistants to Enhance and Exploit the PETSc Knowledge Base
arXiv (Cornell University)·2025Open Access
ChemGraph: An Agentic Framework for Computational Chemistry Workflows
arXiv (Cornell University)·2025Open Access
EAIRA: Establishing a Methodology for Evaluating AI Models as Scientific Research Assistants
arXiv (Cornell University)·2025Open Access
Product Selectivity in Photochemical CO2 Reduction by a Post-synthetically Modified Zr-MOF
2025· 1 cited
AuroraGPT Data Collection Interface
OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)·2025Open Access
From Atomistic Models to Machine Learning: Predictive Design of Nanocarbons under Extreme Conditions
SSRN Electronic Journal·2025Open Access
Intro to HPC Bootcamp: Engaging New Communities Through Energy Justice Projects
The Journal of Computational Science Education·2024· 1 citedOpen Access
PluginPlay: Enabling exascale scientific software one module at a time
The Journal of Chemical Physics·2023· 8 citedOpen Access
High-Accuracy Heats of Formation for Alkane Oxidation: From Small to Large via the Automated CBH-ANL Method
The Journal of Physical Chemistry A·2023· 26 citedOpen Access
Gaussian Approximation Potentials for Accurate ThermalProperties of Two-Dimensional Materials
2023Open Access
Systematically derived thermodynamic properties for alkane oxidation
Combustion and Flame·2023· 24 citedOpen Access
NWChemEx-Project/PluginPlay
OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)·2023Open Access
Gaussian approximation potentials for accurate thermal properties of two-dimensional materials
Nanoscale·2023· 14 citedOpen Access
page 1 of 4Next →

Frequent Co-authors

So Hirata(13), Kiyoshi Yagi(10), Olaseni Sode(7), Cem Sevik(6), Sarah N. Elliott(5), Stephen J. Klippenstein(5), Álvaro Vázquez‐Mayagoitia(5), Yuri Georgievskii(4), Peter Zapol(4), Tuğbey Kocabaş(4), Rafael Vescovi(4), Hanyu Li(4), Narayanan Kasthuri(4), Nicola Ferrier(4), Graham D. Fletcher(4), Colleen Bertoni(4), Michael D’Mello(4), Carlo Cavallotti(3), Wibe A. de Jong(3), Kristopher Keipert(3)