Results 201 to 210 of about 13,478,919 (312)

Experimental Evidence for the Missing and Theoretically Predicted [5,5] C₁₅₀-D_5h Fullertube and Isolation of a Second C₁₅₀ Isomer. [PDF]

ACS Omega
Liu X, Cover K, Huang R, Koenig RM, Franklin HM, Feng X, Stevenson S, Dorn HC.   +7 more
europepmc   +1 more source

From Pores to Pavement: Advanced Modeling of Aluminosilicates for Scalable Carbon Capture in Concrete

Advanced Science, EarlyView.
This study presents a transferable modeling framework for carbon capture using aluminosilicates, integrating Universal Isotherm Modeling with experimental data. It reveals how ultramicropores, alumina content, and amine functionalization influence CO2 adsorption energetics.
Pooja Anil Kumar Nair, Jéssica de O. N. Ribeiro, Murilo Daniel de Mello Innocentini, Kevin Paine, Juliana Calabria‐Holley   +4 more
wiley   +1 more source

Analyzing the Azorubine (E122) Adsorption Mechanism on Alumina Using Molecular Dynamics Simulation and the Density Functional Theory Approach. [PDF]

ChemistryOpen
Ameziane El Hassani A, Khnifira M, Ameziane El Hassani I, Adadi M, ALSaeedy M, Benjelloun AT, Abdennouri M.   +6 more
europepmc   +1 more source

Phase Diagrams and Piezoelectric Properties of Wurtzite Al1−x−yScxGdyN Heterostructural Alloys

Advanced Science, EarlyView.
This study demonstrates ferroelectricity and piezoelectric properties improvement of quaternary wurtzite Al1−x−yScxGdyN${\rm Al}_{1-x-y}{\rm Sc}_x{\rm Gd}_y{\rm N}$ films, guided by density functional theory calculations. Wurtzite Al1−x−yScxGdyN${\rm Al}_{1-x-y}{\rm Sc}_x{\rm Gd}_y{\rm N}$ films have a high optical bandgap, enhanced piezoelectric ...
Julia L. Martin, Cheng‐Wei Lee, Nate S.P. Bernstein, Thi Nguyen, Ande Bryan, Eli Cooper, John S. Mangum, Sage R. Bauers, Andriy Zakutayev, Keisuke Yazawa, Prashun Gorai, Rebecca W. Smaha   +11 more
wiley   +1 more source

Coupled-cluster treatment of complex open-shell systems: the case of single-molecule magnets.

Phys Chem Chem Phys
Alessio M, Paran GP, Utku C, Grüneis A, Jagau TC.   +4 more
europepmc   +1 more source

A critical review of degradation pathways and stability engineering for high-efficiency non-fullerene acceptor-based organic solar cells <i>via</i> multiscale computational approaches. [PDF]

RSC Adv
Qurat-Ul-Ain, Majid A, Raza MT, Ahmad S.
europepmc   +1 more source

STUDY ON PRODUCT MODELING METHOD FOR DFT

Chinese Journal of Mechanical Engineering, 2002
openaire   +1 more source

Atomic Defects in Layered Transition Metal Dichalcogenides for Sustainable Energy Storage and the Intelligent Trends in Data Analytics

Advanced Science, EarlyView.
This review comprehensively summarizes the atomic defects in TMDs for their applications in sustainable energy storage devices, along with the latest progress in ML methodologies for high‐throughput TEM data analysis, offering insights on how ML‐empowered microscopy facilitates bridging structure–property correlation and inspires knowledge for precise ...
Zheng Luo, Ying Yang, Zizhen Fu, Fengqi Liu, Susu Fang, Kele Xu, Shanshan Wang   +6 more
wiley   +1 more source

Structure and photophysical properties of copper(I) photosensitizers: a computational study of substituent effects. [PDF]

J Mol Model
Severino BC, Ramos VM, de Lima Batista AP.   +2 more
europepmc   +1 more source

Atomic Tuning of Metal‐Support Interactions for Pathway‐Selective CO2 Photoreduction on TiO2

Advanced Science, EarlyView.
Single‐atom Fe and Cu catalysts anchored on TiO2 steer photocatalytic CO2 reduction toward distinct pathways. Fe sites favor rapid *CO desorption and selective CO formation, whereas Cu sites stabilize *CHO intermediates, enabling deep reduction and C─C coupling. Combined spectroscopy and DFT calculations reveal how metal–support interactions and oxygen
Dongyun Kim, Wonjae Ko, Byoung‐Hoon Lee, Sanghoon Kim, Yun Do Kim, Hyunsoo Ahn, Yoon Jung, Chan Woo Lee, Kug‐Seung Lee, Eunhee Gong, Junho Lee, Minho Kim, Taeghwan Hyeon, Su‐Il In   +13 more
wiley   +1 more source