Results 241 to 250 of about 176,963 (294)

Development of a ReaxFF Reactive Force Field for the Crystallization of van der Waals-Layered Bismuth Selenide. [PDF]

J Phys Chem C Nanomater Interfaces
Jeong GU, Morelock R, Bagchi S, Nayir N, van Duin ACT, Ganesh P.   +5 more
europepmc   +1 more source

Establishing a Model Precursor System: Over a Decade of Research on Carbon Dots from the Citric Acid‐Urea System

Advanced Functional Materials, EarlyView.
The citric acid/urea (CA‐Urea) precursor system offers a versatile, scalable route to carbon dots with tunable luminescence and multifunctionality. Mechanistic insights into precursor chemistry and reaction parameters have enabled doping, surface modification, and hybridization strategies, yielding CDs for luminescent devices, sensing, catalysis ...
Yupeng Liu, Zhiqi Cai, Xiangxin Sun, Hanyi Zhang, Yiming Hao, Jun Wu, Zekun Yan, Xue Wu, Yiqi Liang, Liming Wang, Songnan Qu   +10 more
wiley   +1 more source

Meta^QM: Exploring the Role of QM Calculations in Drug Metabolism Prediction. [PDF]

Int J Mol Sci
Macorano A, Vittorio S, Mazzolari A, Pedretti A, Vistoli G.   +4 more
europepmc   +1 more source

Constructing Ionic Fast Diffusion Channels on LiNi0.5Mn1.5O4 for Lithium‐Ion Batteries

Advanced Functional Materials, EarlyView.
A dual‐modification strategy is developed for LNMO cathode, where bulk Ti doping stabilizes the oxygen framework and simultaneously drives the in situ formation of LaTi2O6 nano‐islands as ion diffusion channels on (111) surfaces, enabling high‐rate capacity (∼100 mAh g−1 at 30 C) and excellent cycling retention (87.8% after 1000 cycles).
Xinyi Zhang, Sicheng Wu, Xuzhao Liu, Haocheng Guo, Jian Peng, Xia Huang, Xiaobo Zhu, Yuhui Ge, Haochen Lu, Shuhao Wang, Lianzhou Wang   +10 more
wiley   +1 more source

Extensions to Extended Tight-Binding Methods for Transition-Metal Containing Systems. [PDF]

J Comput Chem
Moradi S, Tomann R, Head-Gordon M, Stein CJ.   +3 more
europepmc   +1 more source

Inducing Ferromagnetism by Structural Engineering in a Strongly Spin‐Orbit Coupled Oxide

Advanced Functional Materials, EarlyView.
ABSTRACT Magnetic materials with strong spin‐orbit coupling (SOC) are essential for the advancement of spin‐orbitronic devices, as they enable efficient spin‐charge conversion, complex magnetic structures, spin‐valley physics, topological phases and other exotic phenomena.
Ji Soo Lim, Carmine Autieri, Merit Spring, Martin Kamp, Amar Fakhredine, Pavel Potapov, Daniel Wolf, Sergii Pylypenko, Axel Lubk, Johannes Schultz, Nicolas Perez, Börge Mehlhorn, Louis Veyrat, Mario Cuoco, Fadi Choueikan, Philippe Ohresser, Bernd Büchner, Giorgio Sangiovanni, Ralph Claessen, Michael Sing   +19 more
wiley   +1 more source

Infrared Spectral Descriptors for Reaction Yield Prediction: Toward Redefining Experimental Spaces. [PDF]

Mol Inform
Endo Y, Kaneko H.
europepmc   +1 more source

From MAX to MXene: Unveiling Robust Magnetism and Half-Metallicity in Cr₂ZnC and Its Half-Metallic 2D Cr₂C Through Ab-Initio Investigation. [PDF]

Nanomaterials (Basel)
Lokbaichi A, Gueddouh A, Gueribiz D, Rougab M, Lagoun B, Elhamra F, Mahammedi A, Marfoua B.   +7 more
europepmc   +1 more source

Modern Quantum Chemistry Methodology for Predicting ³¹P Nuclear Magnetic Resonance Chemical Shifts. [PDF]

Int J Mol Sci
Rusakova IL, Rusakov YY.
europepmc   +1 more source

DFT Investigation of PFOS Interaction with 4H-SiC: A Feasibility Study for Environmental Sensing Applications. [PDF]

ACS Omega
Sookhak Lari K, Brown JJ, Reinhardt A, Qian B, Rayner JL, Davis GB.   +5 more
europepmc   +1 more source