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Papers matching “energy simulation” 12

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Simulation of Unconventional Resonator Cavity Geometries for a Novel and Efficient Microwave-Based Heating Method in False-Twist Texturing
2026 Research Square preprint Chemistry Microwave-Assisted Synthesis and Applications Open access

M. Ortega, Ruitao Shi, Lukáš Balon, Lars Musiol, Victor Bechthold, Roman Funk, +5 more

0

citations
Methyl substituted β –lactam framework based antibiotics and β -lactamase inhibitors: Proof of concept by computations
2024 bioRxiv (Cold Spring Harbor Laboratory) preprint Chemistry Synthesis of β-Lactam Compounds Open access

Vaishali Thakkur, Chandan Kumar Das, Shivani Verma, Suman Saha, Nisanth N. Nair

0

citations
Topology-Controlled Solvent Eviction and Co-Occupation in Liquid-Filled Zeolite Micropores
2026 Research Square preprint Chemistry Zeolite Catalysis and Synthesis Open access

Jian Zhi Hu, Wenda Hu, Princy Jarngal, Nicholas Jaegers, Benjamin Jackson, Iljun Chung, +12 more

0

citations
Dissociation behavior of photocatalyst-substrate complexes investigated with quantum mechanically derived force-fields
2026 ChemRxiv preprint Chemistry Photochemistry and Electron Transfer Studies Open access

Gereon Feldmann, Christoph Bannwarth

0

citations
To Be or Not to Be: The Elusive Nature of Wheland-type Intermediates in Zeolite-Catalyzed Aromatic Alkylation Revealed by CCSD(T)-quality Metadynamics
2026 ChemRxiv preprint Chemistry Zeolite Catalysis and Synthesis Open access

Chintu Das, Princy Jarngal, Fabian Berger, GiovanniMaria Piccini

0

citations
Time-resolved investigation of photocatalytic allene deracemization with kinetic modeling and force-field-based molecular dynamics
2026 ChemRxiv preprint Chemistry Photochemistry and Electron Transfer Studies Open access

Gereon Feldmann, Christoph Bannwarth

0

citations
Heating of CeO₂ surfaces under microwave irradiation using non-equilibrium molecular dynamics
2025 ChemRxiv preprint Chemistry Microwave-Assisted Synthesis and Applications Open access

Sahar Koritisani, Kazem Zhour, Gunjana Yadav, Abhishek Khetan

1

citations
Heating of CeO₂ surfaces under microwave irradiation using non-equilibrium molecular dynamics
2025 ChemRxiv preprint Chemistry Microwave-Assisted Synthesis and Applications Open access

Sahar Koritisani, Gunjana Yadav, Abhishek Khetan

0

citations
Heating of CeO₂ surfaces under microwave irradiation using non-equilibrium molecular dynamics
2025 ChemRxiv preprint Chemistry Microwave-Assisted Synthesis and Applications Open access

Sahar Koritisani, Gunjana Yadav, Abhishek Khetan

0

citations
Understanding the heating of ceria surfaces under microwave irradiation using non-equilibrium molecular dynamics
2025 ChemRxiv preprint Chemistry Microwave-Assisted Synthesis and Applications Open access

Sahar Koritisani, Gunjana Yadav, Abhishek Khetan

0

citations
Achieving one-step molecular photogearing in a minimal light-driven molecular motor
2025 ChemRxiv preprint Chemistry Supramolecular Chemistry and Complexes Open access

Enrique M. Arpa, Bo Durbeej

0

citations
Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A QM/MM Study
2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Chemistry Mass Spectrometry Techniques and Applications Open access

Mirko Paulikat, Juan Aranda, Emiliano Ippoliti, Modesto Orozco, Paolo Carloni

0

citations

12 results