Results 171 to 180 of about 176,963 (294)

Dual‐Ligand Metal‐Organic Frameworks via In Situ Amidoxime Engineering for Selective Ion Separation

Advanced Functional Materials, EarlyView.
Inspired by microbial ion‐trapping mechanisms, a mild and universal strategy is developed to construct highly porous amidoxime‐functionalized MOFs. DFT calculations and molecular force measurements reveal that the dual‐ligand amidoxime configuration significantly strengthens Ga(III) affinity.
Zhifang Lv, Guixia Fan, Yun Bai, Guosheng Li, Peng Li, Wenjihao Hu, Yijun Cao, Wenshuai Yang, Daoguang Teng, Hongbo Zeng   +9 more
wiley   +1 more source

Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules in Optical Cavities. [PDF]

J Chem Theory Comput
Aklilu Y, Shepherd M, Covington CL, Varga K.   +3 more
europepmc   +1 more source

Kinetic and mechanistic DFT study on the oxidation of 2-aminophenol and 3,5-di-tert-butylcatechol by (diacetoxyiodo)benzene in protic and aprotic solution

Mihály Purgel, József Kaizer
openalex   +1 more source

Aktuelles von der DFT [PDF]

openalex   +1 more source

Unraveling Quantitative Sensing Mechanism and Predictive Molecular Metrics for High‐Performance OFET Amine Sensors

Advanced Functional Materials, EarlyView.
This study introduces a novel chloro boron subphthalocyanine/polymer blend OFET sensor achieving 0.005 ppb limit of detection for ammonia at room temperature and high selectivity against similar amines. An original theoretical framework is proposed to describe the sensing mechanism, relating analyte molecular volume and Lewis basicity to sensor ...
Kavinraaj Ella Elangovan, Matthew P. Confer, Rui Zhang, Siqing Wang, Jeffrey S. Moore, Rohit Bhargava, Ying Diao   +6 more
wiley   +1 more source

Simulating enzyme catalysis with electrostatically embedded machine learning potentials. [PDF]

Chem Sci
Gradisteanu V, Chan EW, Hedges L, Malagarriga M, David R, de la Puente M, Laage D, Tuñón I, van der Kamp MW, Zinovjev K.   +9 more
europepmc   +1 more source

Exploring the Antioxidant and Degradation Mechanisms of Hydroxy‐α‐sanshool as the Key Pungent Dietary Component in Sichuan Peppers and Pungent Foods: A DFT Study [PDF]

K. Chen, Yongtao WANG, Xinyu Wang
openalex   +1 more source

Organometallic Precursor‐Induced Gradient Architecture on Multilayer Nanoporous Graphene Membranes for Precise Organic Solvent Nanofiltration

Advanced Functional Materials, EarlyView.
Alumina growth narrows surface pores and seals non‐selective defects, enhancing selectivity while preserving the nanoporous graphene architecture. Additionally, the deposition enables gradient‐controlled structural modification, with intergrown alumina acting as a physical cross‐linker that stabilizes the laminar structure.
Junhyeok Kang, Hwayong Lee, Suseong Hyun, Jiwon Kim, Ju Yeon Kim, Jeongyeob Oh, Yunseong Ji, Byungchan Han, Dae Woo Kim   +8 more
wiley   +1 more source

Challenges and Opportunities of Pretrained Machine Learning Interatomic Potentials in Heterogeneous Catalysis. [PDF]

ACS Catal
Loveday O, Kaźmierczak K, López N.
europepmc   +1 more source

Unraveling the Propene Selectivity in Isopropanol Conversion on Graphene-Enhanced WO3 Superacids: An Integrated Experimental and DFT Study [PDF]

Hussein Khalaf, Abeer A. Elssawy, Mohsen M.T. El-Tahawy   +2 more
openalex   +1 more source