Results 341 to 350 of about 655,640 (396)

Efficient Training of Neural Network Potentials for Chemical and Enzymatic Reactions by Continual Learning. [PDF]

J Chem Theory Comput
Lei YK, Yagi K, Sugita Y.
europepmc   +1 more source

Polyphenol‐Derived Carbonaceous Frameworks with Multiscale Porosity for High‐Power Electrochemical Applications

Advanced Materials, EarlyView.
This review examines the fluid dynamic behavior within carbonaceous porous structures, linking structural characteristics to electrolyte transport and electrochemical performance. Specifically, it quantitatively assesses the effect of polyphenol derivatives‐harnessed multiscale pore structures on active surface utilization and electrochemical activity ...
Minjun Kim, Joon Ho Jang, Myeong Gyun Nam, Pil J. Yoo   +3 more
wiley   +1 more source

Advancing nonadiabatic molecular dynamics simulations in solids with E(3) equivariant deep neural hamiltonians. [PDF]

Nat Commun
Zhang C, Zhong Y, Tao ZG, Qin X, Shang H, Lan Z, Prezhdo OV, Gong XG, Chu W, Xiang H.   +9 more
europepmc   +1 more source

Synthetic Control of Water‐Stable Hybrid Perovskitoid Semiconductors

Advanced Materials, EarlyView.
Hybrid metal‐halide perovskites are promising semiconductors for optoelectronics, yet their water stability is problematic. A new synthesis method is developed using lead iodide and cysteamine under various pH conditions, forming stable perovskitoid structures.
Jiyoon Kim, Soumyadeep Ghosh, Nicholas W. G. Smith, Sunhao Liu, Yixuan Dou, Carla Slebodnick, Giti A. Khodaparast, Jin Qian, Lina Quan   +8 more
wiley   +1 more source

Modeling Solvent Effects in Quantum Chemical Calculation of Relative Energies and NMR Chemical Shifts for Azithromycin. [PDF]

J Phys Chem A
Da Silva HC, Hernandes IS, De Almeida WB.   +2 more
europepmc   +1 more source

Emerging Opportunities of Colloidal Quantum Dots for Photocatalytic Organic Transformations

Advanced Materials, EarlyView.
Colloidal quantum dots (QDs) have gained significant attention as photocatalysts in organic transformations in recent years. This review highlights QDs’ distinctive features, including the quantum size effect, compositional and structural diversity, tunable surface chemistry, and photophysics.
Qinxuan Cao, Jianning Feng, Kin Ting Chang, Wenfei Liang, Haipeng Lu   +4 more
wiley   +1 more source

Advancing the Understanding of Oxygen Vacancies in Ceria: Insights into Their Formation, Behavior, and Catalytic Roles. [PDF]

JACS Au
Han ZK, Liu W, Gao Y.
europepmc   +1 more source

DFT-metadynamics insights on the origin of the oxygen evolution kinetics at the (100)-WSe₂ surface. [PDF]

iScience
Creazzo F, Sivula K, Luber S.
europepmc   +1 more source

Complexions at the iron-magnetite interface. [PDF]

Nat Commun
Zhou X, Bienvenu B, Wu Y, Kwiatkowski da Silva A, Ophus C, Raabe D.   +5 more
europepmc   +1 more source

Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine-Based BODIPY Photosensitizer. [PDF]

J Comput Chem
Wasif Baig M, Pederzoli M, Kývala M, Pittner J.   +3 more
europepmc   +1 more source