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Chemical physics

Graph former-CL: A novel graph transformer with contrastive learning framework for enhanced drug-drug interaction prediction

Masoud Amiri, Oliya Zare

Global profiling of α-glucosidase inhibitors from Citri Reticulatae Pericarpium based on affinity ultrafiltration screening coupled with UPLC-ESI-Orbitrap-MS method

Hongping Wang, Qiong Yin, [ ... ], Jun Jia

Vinyl chloride oligomers: On the road to understand the potential toxicity of PVC nanoplastics

Esperanza Quevedo, Emiliano Perez-Sanchez, Alexis Caballero, Ana Martínez

Research on the evolution mechanism of main control factors for coalbed methane extraction

Ting Xia, Enyu Xu, Xijian Li, Shoukun Chen

Quantitative structure activity relationship (QSAR) modeling for adsorption of organic compounds by activated carbon based on Freundlich adsorption isotherm

Siyi Ding, Yefan Yang, [ ... ], Christopher W.K. Chow

Tracing low-level structures in cryo-electron tomography

Pelayo Alvarez Brecht, Francisco Aguilar-Martínez, [ ... ], Antonio Martinez-Sanchez

Optimizing glycine concentration to enhance gibbsite-catalyzed abiotic humification of catechol and glucose

Kai Li, Qi Han, [ ... ], Shuai Wang

Synthesis of 3-(arylamino) quinazoline-2,4(1H,3H)-dione derivatives via TBHP/I₂: Molecular docking, MD simulation, DFT, and pharmacological evaluation as MTH1 inhibitors

Moeid Goudarzi Karim, Morteza Mehrdad, Davood Gheidari, Nazanin Zahra Gheidari

Comprehensive analysis of effect of high-acid-value waste cooking oil on adhesion between aged asphalt and aggregates

Zhiyu Wang, Qiang Pei, [ ... ], Shaoqi Kong

Geometric modelling of 3D pore space using curve skeleton: Application to computational microbiology of soil organic matter mineralization

Zakaria Belghali, Olivier Monga, [ ... ], Philippe C. Baveye

Plant-recycling of waste tyre rubber into asphalt binder for sustainability: Insight into physicochemical behavior during terminal production

Hongwei Zhang, Xiaoxing Zhang, Haifeng Wang, Xiong Xu

Spectroscopic and DFT techniques on the mechanism of scavenging •OH radicals by crocin

Minglei Qu, Wenhui Fang, Zhiwei Men

Re-weighted estimation of the transition probability density for second-order diffusion processes

Yue Li, Yunyan Wang, Mingtian Tang

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