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Chemistry 論文レビュー
Chemistry 分野の主要論文を動機・手法・結果に構造化した AI 論文レビュー一覧です。
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829 results
Extending numerical simulations in SIMPSON: Electron paramagnetic resonance, dynamic nuclear polarisation, propagator splitting, pulse transients, and quadrupolar cross terms
David L. Goodwin, José P. Carvalho, +5
arXiv (Cornell University)
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2026
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0 citations
HBAT 2: A Python Package to Analyse Hydrogen Bonds and Other Non-covalent Interactions in Macromolecular Structures
Tiwari, Abhishek
arXiv (Cornell University)
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2026
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0 citations
Hierarchical Crystal Structure Prediction of Zeolitic Imidazolate Frameworks Using DFT and Machine-Learned Interatomic Potentials
Yizhi Xu, Jordan Dorrell, +5
arXiv (Cornell University)
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2026
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0 citations
High-Resolution Electron Paramagnetic Resonance
Colin J. Stephen, Anton Tcholakov, +8
arXiv (Cornell University)
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2026
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0 citations
In situ Learning-Based Spin Engineering of Pulsed Dynamic Nuclear Polarization
Filip Jensen, José P. Carvalho, +7
arXiv (Cornell University)
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2026
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0 citations
Learning to Dock: Geometric Deep Learning for Predicting Supramolecular Host-Guest Complexes
Zidi Wang, Tao Zhang, +8
arXiv (Cornell University)
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2026
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0 citations
Molecular origin of 31P-NMR chemical shifts of phosphate groups with bivalent counter ions
Leo Christanell, Karl-Jakob König, +3
arXiv (Cornell University)
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2026
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0 citations
On the challenge of simulating dipolar contributions to spin relaxation with generalized cluster correlation expansion methods
C. Ryan, Alessandro Lunghi
arXiv (Cornell University)
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2026
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0 citations
Phaseless auxiliary-field quantum Monte Carlo method with spin-orbit coupling
Zheng Liu, Shiwei Zhang, +1
arXiv (Cornell University)
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2026
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0 citations
Quantitative study of Silicon Waveguides for the Generation of Quantum Correlated Photon Pairs Bridging Mid-Infrared and Telecom Bands
Abhishek Pandey, Deepak Jain, +1
arXiv (Cornell University)
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2026
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0 citations
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