Results 161 to 170 of about 10,809,308 (293)

Molecular modeling characterization of cellulose and chitosan metal oxide hybrid interfaces. [PDF]

Sci Rep
Tiama TM, Ali IG, Samer AE, Gabriel MF, Elhaes H, Ibrahim MA.   +5 more
europepmc   +1 more source

Perspectives on the Density Functional Theory of Chemical Reactivity

, 2008
"A brief perspective of the development of the densityfunctional theory of chemical reactivity since the identification of thechemical potential with the electronegativity in 1978 is presented.The reactivity concepts are examined together with the chemicalprinciples associated with them.
openaire   +1 more source

Electrostatic Superlattices Beyond 1:1 Stoichiometry

Advanced Functional Materials, EarlyView.
Polymer‐mediated charge regulation drives two hierarchical routes to higher‐stoichiometry nanoparticle superlattices. Tuning the polymer's molecular weight promotes progressive interstitial filling, transforming ZnS into the fully occupied CaF2${\rm CaF}_2$ lattice. Exchanging polymer assignment between large and small nanoparticles instead breaks CsCl
Binay P. Nayak, Prapti Kakkar, Wesley P. Korba, Honghu Zhang, Wenjie Wang, Surya K. Mallapragada, Alex Travesset, David Vaknin   +7 more
wiley   +1 more source

Identifying Quantum Tunneling at Ambient Temperature through Rate-Driving Force Responsiveness. [PDF]

J Am Chem Soc
Barasits F, Qiu G.
europepmc   +1 more source

Coordination‐Modulated Catalytic Pathways at Carbon Dots‐Supported Single‐Atom Sites Revealed by Thiol Interactions

Advanced Functional Materials, EarlyView.
Carbon dots‐supported single‐atom catalysts provide a model platform for uncovering how coordination interactions regulate catalytic reactivity. Thiol binding at Ru‒N4 centers reshapes the reaction energy landscape of H2O2 activation, dynamically modulating ROS‐generation pathways through electronic‐structure perturbation.
Yihong Chen, Li Zhang, Qian Dong, Qingshi Liu, Kun Wang, Huiping Wang, Shaomin Shuang, Chuan Dong, Jin‐Chang Guo, Xiaojuan Gong, Zhuo Chen, Yingfu Li   +11 more
wiley   +1 more source

Impact of combined acidic and oxidative stress on guanine DNA damage. [PDF]

Sci Rep
Ali IG, Khaled NA, Elhaes H, Ibrahim MA.
europepmc   +1 more source

Programming Nanoscale Reaction Environments via Peptide Localization for Gold Nanoparticle Growth in Liposomal Nanoreactors

Advanced Functional Materials, EarlyView.
The liposome nanoreactor method enables uniform metal nanoparticle synthesis using the interior as a reaction environment. We demonstrate that peptide sequences and lipid compositions act as a functional molecular switch to control reaction environments in liposome nanoreactors.
Yuya Abe, Joseph Fox, Zabeada Aslam, Kevin Critchley, Stephen D. Evans, Mina Okochi, Masayoshi Tanaka   +6 more
wiley   +1 more source

Modulating the Electronic Structure and Global Reactivity of Nitrogen/Boron Co-Doped Graphene Oxide: A Density Functional Theory Study for Enhanced Gas Sensing Applications. [PDF]

Molecules
Bakry AM, El-Sherif LS, Rezk H, Hassaballa S, Elhaes H, Ibrahim MA.   +5 more
europepmc   +1 more source

Multifunctional Neutrophil Nanovesicles Induce Remodeling of Tumor Immune Microenvironment and Synergistic Multimodal Tumor Therapy

Advanced Functional Materials, EarlyView.
Schematic illustration of the engineered RN@FDT for multimodal tumor therapy. a) Fabrication of FD&DOX/TFA‐loaded RGD‐NNV (RN@FDT) and the light‐triggered disassemble of RN@FDT. b) After internalized by tumor cells, RN@FDT are disintegrated under NIR‐II laser irradiation to boost PTT and induce cell apoptosis.
Jiahui Zhang, Cheng Ji, Xin‐Jian Fang, Yu Qian, Jiayuan Shi, Wenhui Liu, Baiyuan Fan, Yuan Zhong, Jiayi Wang, Dan Yu, Maoye Wang, Min Fu, Xiaoxin Zhang, Runbi Ji, Hélder A. Santos, Hongbo Zhang, Xu Zhang   +16 more
wiley   +1 more source

Fluorine-engineered thienyl-fused non-fullerene acceptors based on as-indacene for high-performance organic solar cells: a DFT study. [PDF]

RSC Adv
Kumar S, Singh A, Mishra M, Yadav A.
europepmc   +1 more source