Results 291 to 300 of about 655,640 (396)

Estimation of Absolute Binding Free Energies for Drugs That Bind Multiple Proteins. [PDF]

J Chem Inf Model
Lindahl E, Friedman R.
europepmc   +1 more source

Rational Fine‐Tuning of MOF Pore Metrics: Enhanced SO2 Capture and Sensing with Optimal Multi‐Site Interactions

Advanced Functional Materials, EarlyView.
A pore tuning strategy to amplify the multi‐site MOF‐SO2 interactions is proposed to achieve an enhanced trace SO2 capture and chemiresistive sensing in highly stable isostructural DMOFs by annelating benzene rings. This work provides a facile strategy to achieve tailor‐made stable MOF materials for specific multifunctional applications.
Shanghua Xing, Abdulrahman Mohabbat, István Boldog, Jens Möllmer, Marcus Lange, Yulyan Haiduk, Tobias Heinen, Vladimir Pankov, Oliver Weingart, Christoph Janiak   +9 more
wiley   +1 more source

Addressing Anharmonic Effects with Density-Fitted Multicomponent Density Functional Theory. [PDF]

J Phys Chem A
Hasecke L, Breitenbach M, Gimferrer M, Oswald R, Mata RA.   +4 more
europepmc   +1 more source

Tailoring the Microstructure of B‐Cation Octahedra in Halide Double Perovskites for Efficient Selective CO2‐to‐CO Photoreduction

Advanced Functional Materials, EarlyView.
The thermodynamic obstacle of CO2‐to‐CO conversion over metal halide perovskite photocatalysts is addressed by modulating the local electronic structure. A 13‐fold improvement in selective CO2 photoreduction to CO is achieved, with ≈100% selectivity.
Chunhua Wang, Wenjing Shen, Zhirun Xie, Yannan Wang, Yang Ding, Ning Han, Michael K.H. Leung, Biao Liu, Zhi Zhu, Yun Hau Ng   +9 more
wiley   +1 more source

Rapid Acquisition of ¹⁰³Rh Solid-State NMR Spectra by ³¹P Detection and Sideband Selective Methods. [PDF]

J Am Chem Soc
Atterberry BA, Paluch P, Lamkins AR, Huang W, Rossini AJ.   +4 more
europepmc   +1 more source

Beyond standard DFT

EPJ Web of Conferences, 2011
openaire   +3 more sources

Thermodynamic and Kinetic Stability of Anthocyanidin: DFT and TD-DFT Calculation

INTERNATIONAL JOURNAL OF ADVANCED SCIENTIFIC AND TECHNICAL RESEARCH, 2018
Nobuaki Koga, Asmaa B. El-Meligy, Ahmed M. El-Nahas, Kumi Yoshida, Ahmed H. Mangood   +4 more
openaire   +1 more source

Engineering Active CeO2/Fe3C Interfacial Sites to Generate High‐Charge‐Density Fe for Enhanced Oxygen Reduction Reaction Efficiency

Advanced Functional Materials, EarlyView.
A well‐modulated CeO2/Fe3C heterostructure is successfully constructed. The electron redistribution induced by CeO2 not only enhances the formation energy of Fe vacancies and hinders the dissolution of Fe but also reduces the energy barrier of the ORR.
Peng Wang, Yao Xu, Yan Li, Puyang Xie, Haitao Li, Yanhong Zhao, Yuhai Dou, Fengyu Li, Jian Liu   +8 more
wiley   +1 more source

Discovery of a molecular adsorbent for efficient CO₂/CH₄ separation using a computation-ready experimental database of porous molecular materials. [PDF]

Chem Sci
Yang S, Mao Q, Ji H, Hu D, Zhang J, Chen L, Liu M.   +6 more
europepmc   +1 more source

Spectral Calculations with DFT

, 2018
Ataf Ali Altaf, Amin Badshah, Samia Kausar   +2 more
openaire   +4 more sources