Results 231 to 240 of about 170,778 (310)

Quantum Calculation of the Collision-Induced Line-Shape Effects in Antiprotonic Helium and the New Accurate Ab Initio p¯He+-He Potential Energy Surface. [PDF]

J Chem Theory Comput
Jóźwiak HJ, Bakalov D, Przybytek M, Stoilov M, Wcisło P.   +4 more
europepmc   +1 more source

Lattice Distortion‐Driven Metal Exsolution in Perovskite Oxides

Advanced Science, EarlyView.
This study elucidates the mechanism of lattice distortion‐driven exsolution through a combination of computational simulations and experimental approaches. Lattice distortion facilitates the formation of oxygen vacancies and subsequent metal segregation, thereby enhancing the exsolution behavior.
Yo Han Kim, Uchan Jeon, Hyeongwon Jeong, Bo‐Ram Won, Jeong Woo Han, Jae‐ha Myung   +5 more
wiley   +1 more source

Atomic and Electronic Properties of Doped CsPbBr₃ Perovskite: An Ab Initio Study. [PDF]

ACS Omega
Loh SM, Blundell SA.
europepmc   +1 more source

Beyond d‐Band Catalysis: A Critical Review and Descriptor Framework for Rare‐Earth Engineering in Lithium–Sulfur Batteries

Advanced Science, EarlyView.
Rare‐earth catalysts regulate lithium–sulfur battery chemistry through f‐orbital–mediated interactions, enabling simultaneous polysulfide adsorption and catalytic conversion on conductive carbon hosts. This synergistic control suppresses the shuttle effect, accelerates redox kinetics, and guides stable Li2S nucleation, providing a mechanistic framework
Fan Wang, Shihzad Shakil, Guozhi Wu, Jiarui Huang, Hanhui Lei, Terence Xiaoteng Liu   +5 more
wiley   +1 more source

Performance of α‑, β- and γ‑GeSe Monolayers for Near-Field Radiative Heat Transfer: An Ab Initio Study. [PDF]

ACS Omega
Gusso A, Sánchez-Ochoa F, Esquivel-Sirvent R.   +2 more
europepmc   +1 more source

Sparse Pd–Te Covalent Bridges Drive Anomalous Bulk‐to‐Monolayer Electronic and Magnetic Evolution in FePd2Te2

Advanced Science, EarlyView.
Bulk FePd2Te2 contains sparse interlayer Pd–Te covalent bonds, giving it unexpectedly low exfoliation energy and enabling van der Waals‐like exfoliation. Cleaving these bonds during exfoliation makes the monolayer magnetically distinct from the bulk: magnetic anisotropy energy increases, and the strain‐response coefficient of the magnetic moment ...
Huaiyuan Zhao, Jianwen Fang, Mohan Luo, Yinuo Ye, Yulin Wang, Jianhui Yang, Hongwen Zhang, Peng Cheng   +7 more
wiley   +1 more source

Elucidation of the Ro-Vibrational Band Structures in the Silicon Tetrafluoride Spectra from Accurate Ab Initio Calculations. [PDF]

Molecules
Egorov O, Rey M.
europepmc   +1 more source

AI‐Physics‐Experiment Trinity for Integrated Protein Dynamics Modeling

Advanced Science, EarlyView.
This review unites experiments, physics‐based simulations, and AI as a synergistic triad for protein dynamics modeling. It highlights integrative strategies, resolves sampling and forcefield bottlenecks, and outlines challenges and future directions for accurate, interpretable conformational ensemble prediction.
Chen Shi, Minying Low, Peng Xiu, Kresten Lindorff‐Larsen, Yong Wang   +4 more
wiley   +1 more source

Predictive modelling of multi-functional properties in XCuSO (X = Nd, Pr) oxychalcogenides <i>via</i> an <i>ab initio</i> approach. [PDF]

RSC Adv
Alharbi SAR, Khan MS.
europepmc   +1 more source

Allosteric Inhibition of Polycomb Repressive Complex 2 by an EZH2‐Selective Small Molecule Inhibitor

Advanced Science, EarlyView.
The study characterizes C36, a highly selective EZH2/PRC2 inhibitor that acts via a novel allosteric mechanism. Unlike previous inhibitors, C36 inhibits EZH2/PRC2 by disrupting the allosteric communication between EZH2 and EED in a SAM‐noncompetitive manner.
Ting Cao, Dongdong Liu, Haishan Gao, Chenyang Qin, Wen Zhang, Ziyun Lu, Dongxia Tan, Yuxiu Qu, Yusong Liu, Zhiran Zou, Hongtao Yu, Wei Qi   +11 more
wiley   +1 more source