Research Articleposted 2025-11-24 10:57:39
Quantum Product-state Resolved Dynamics Investigation for the Vibrationally Excited H + F2 Reaction
Xue Yin, Wentao Li, Zhigang Sun
Under Review
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Research Articleposted 2025-11-11 13:47:08
Insight into [3+2]-dehydration Cycloaddition Reaction Catalyzed by Brønsted Acid: A Theoretical Study
Yan Zhang, Jia-Xing Yu, Ying Xue, Cui Wei, Wen-Jun Zhou
Under Review
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Research Articleposted 2025-10-22 11:16:02
Calcium Metal Anchoring on Graphitic Carbon Nitride: d-Orbital Effects and Electronic Stabilization - A DFT Investigation
Nithya Devi Ramasamy, Karthik Krishnasamy, Thangavel Subramani
Published
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Research Articleposted 2025-10-10 09:46:23
In Silico Evaluation of Anti-Inflammatory Flavonoids from Marrubium vulgare L.: DFT Reactivity, Molecular Docking with COX Isozymes, Molecular Dynamic Simulation and Toxicity Prediction
Fatima Kadri, Sofiane Benmetir, Mohammed Arab Ait Tayeb, Khadidja Smail, Fatima Zohra Fadel, Karim Ouadah, Noureddine Tchouar, and 1 more authors
Under Review
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Research Articleposted 2025-09-16 16:19:41
Quantum-computing within a bosonic context: Assessing finite basis effects on prototypical vibrational Hamiltonian spectra
Joachim Knapik, Bruno Senjean, Benjamin Lasorne, Yohann Scribano
Published
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Research Articleposted 2025-09-15 11:11:45
Occupancies vs Embeddings: Internal representations of Ab Initio and Graph Probabilistic Models*
Ince Amina Husain, Amer Marwan El Samman, Stijn De Baerdemacker
Under Review
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Research Articleposted 2025-08-12 05:35:02
Calculation of level alignments at dye-semiconductor interfaces: the role of exact exchange in density functional theory
Natalia Belen, Hilke Bahmann
Published
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Research Articleposted 2025-07-29 18:07:15
Study of Structural Stability, Mechanical and Optoelectronic Properties of New Earth-Abundant Cu2Ni(Sn,Ge,Si)Se4 Kesterites for Photovoltaic Applications
Iskandar Raufov, Dilshod Nematov, Saidjafar Murodzoda, Anushervon Ashurov, Sakhidod Sattorzoda, Kodir Boturov
Published
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Research Articleposted 2025-07-16 17:08:39
Dielectric and Structural Properties of Aqueous NaCl Solutions: A Molecular Dynamics Study Using the Novel Flexible TIP4P/ϵ Flex Model of water
Raúl Fuentes-Azcatl
Published
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Research Articleposted 2025-06-30 11:29:47
Stark-Enhanced Frenkel Exciton Dissociation in Plant-Derived Quercetin-Al- TiO₂ Hybrids Photocatalysts for Enhanced Environmental Remediation
Moses Udoisoh
Published
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