Results 251 to 260 of about 170,778 (310)

Bridged h‐BN Nanosheets Coatings: Simultaneous Shielding Atomic‐Oxygen Irradiation and Achieving Superior Friction Performance

Advanced Science, EarlyView.
ABSTRACT To confront extreme space environments, a combination of inorganic and organic coatings can provide a pathway for offering highly durable radiation resistance and anti‐friction simultaneously. Herein, a strong interfacial 3D hydrogen‐bonding network is designed to create robust hexagonal boron nitride (h‐BN) based polymer coatings with ...
Zhuoyi Li, Changning Bai, Xingkai Zhang, Yusheng Liang, Wei Wu, Dingrui Zhou, Tao Du, Chunjin Wang   +7 more
wiley   +1 more source

Chemical Bonding in Monosubstituted Aromatic Molecules from Full-Valence Modern Ab Initio Valence Bond Calculations. [PDF]

J Phys Chem A
Barbosa AGH, Monteiro JGS.
europepmc   +1 more source

2D Inorganic Electrides: Interstitial Electrons as Key Drivers of Multifunctional Properties and Applications

Advanced Science, EarlyView.
Eight AB‐type 2D inorganic electrides with negatively charged transition metals are theoretically designed. Their monolayers exhibit intrinsic magnetic ordering, rich topological phases, and ultralow work functions. Supported metal Ru on these 2D inorganic electrides effectively alleviates hydrogen poisoning and enables efficient ammonia synthesis ...
Qianwen Zhang, Xia Cheng, Zhenzhou Guo, Weiyao Jia, Ying Yang, Zhenxiang Cheng, Weizhen Meng   +6 more
wiley   +1 more source

Ab-initio amino acid sequence design from protein text description with ProtDAT. [PDF]

Nat Commun
Guo XY, Li YF, Liu Y, Pan X, Shen HB.
europepmc   +1 more source

Redefining LiF as a Nanostructured Building Block for Interphase Engineering in Lithium Metal Batteries

Advanced Science, EarlyView.
LiF‐rich solid electrolyte interphases in lithium metal batteries are redefined as controllable nanostructured building blocks rather than homogeneous protective films. This review shows how LiF distribution, grain boundaries, and heterogeneous interfaces govern electron blocking and Li ion transport, and compares fluorinated electrolytes, artificial ...
Gwangsik Kim, JinHyeok Cha
wiley   +1 more source

Simulating Molecular Single Vibronic Level Fluorescence Spectra with Ab Initio Hagedorn Wavepacket Dynamics. [PDF]

J Chem Theory Comput
Zhang ZT, Vaníček JJL.
europepmc   +1 more source

Ab Initio Chemical Kinetics for Self- and Cross-Reactions of <i>anti</i>- and <i>syn</i>-CH₃CHOO Conformers. [PDF]

J Phys Chem A
Trac HP, Raghunath P, Lin MC.
europepmc   +1 more source

Molecular Design of H₂ Storage/Release Devices: A Direct Ab Initio MD Study. [PDF]

Nanomaterials (Basel)
Tachikawa H.
europepmc   +1 more source

Ab Initio Accuracy Neural Network Potential for Drug-Like Molecules. [PDF]

Research (Wash D C)
Yang M, Zhang D, Wang X, Li B, Zhang L, E W, Zhu T, Wang H.   +7 more
europepmc   +1 more source

Accelerated Free Energy Estimation in <i>Ab Initio</i> Path Integral Monte Carlo Simulations. [PDF]

J Phys Chem Lett
Svensson P, Kalkavouras F, Hernandez Acosta U, Moldabekov ZA, Tolias P, Vorberger J, Dornheim T.   +6 more
europepmc   +1 more source