Results 191 to 200 of about 205,731 (294)

Relativistic ab initio calculations of isotope shifts / Calculs ab initio relativistes de déplacements isotopiques

, 2012
info:eu-repo/semantics ...
openaire   +1 more source

The Importance of Metal‐Organic Framework Linker Atoms for CO2 Reduction: A DFT Study

Advanced Science, EarlyView.
Using DFT, we examine the role of linker atoms in CO2 reduction on copper‐based metal organic frameworks (Cu MOFs). Our calculations reveal that linker atoms may serve as both CO2 and H‐shuttling sites and suggest linker electrostatics as a descriptor for linker activity. ABSTRACT Although the metal within the secondary building unit of a metal‐organic
Ugochukwu Nwosu, Samira Siahrostami
wiley   +1 more source

Theoretical Study of Ground-State Barium-Rare Gas Van der Waals Complexes: Combining Rule Modeling and Ab Initio Calculations. [PDF]

ACS Omega
Saidi S, Bejaoui M, Berriche H.
europepmc   +1 more source

Superradiance and Broadband Emission Driving Fast Electron Dephasing in Open Quantum Systems

Advanced Science, EarlyView.
We uncover the physical origin of ultrafast electron dephasing in solid‐state high‐harmonic generation by simulating the Lindblad equation for the dissipative Hubbard model. Coexistence of Dicke superradiance and broadband emission is revealed, whose destructive interference shortens the effective scattering time and provides a unified picture of ...
Gimin Bae, Youngjae Kim, Jae Dong Lee
wiley   +1 more source

Dynamics Studies of Nitrogen Interstitial in GaN from Ab Initio Calculations. [PDF]

Materials (Basel), 2020
He H, Liu W, Zhang P, Liao W, Tong D, Yang L, He C, Zang H, Zong H.   +8 more
europepmc   +1 more source

S100A14 in Tumor‐Derived EVs Targets PIAS3 to Reprogram Astrocytes and Induce Immunosuppressive Microenvironment Promoting Brain Metastasis and Germacrone Reversal Effect

Advanced Science, EarlyView.
This study identifies S100A14 in tumor‐derived exosomes as a key driver of brain metastasis. S100A14 targets PIAS3 in astrocytes, activating STAT3 signaling and promoting immunosuppressive MDSCs recruitment via chemokine secretion. Germacrone, a natural compound, binds S100A14 to disrupt this axis, effectively inhibiting brain metastasis with low ...
Qian Feng, Xia Yang, Lin An, Xue‐Yu Wang, Ming‐Rui Wang, Zhuo‐Hong Cai, Cai‐Jun Xie, Li‐Jun Qiao, You‐Bi Shen, Xi‐Min Liang, Rong Zhang, Cai‐Yan Wang, Zhong‐Qiu Liu, Rong‐Rong Zhang   +13 more
wiley   +1 more source

Improved Approach for ab Initio Calculations of Rate Coefficients for Secondary Reactions in Acrylate Free-Radical Polymerization. [PDF]

Polymers (Basel)
Lugo FA, Edeleva M, Van Steenberge PHM, Sabbe MK.   +3 more
europepmc   +1 more source

Ab initio calculations of conduction band effective mass parameters of thermoelectric [Formula: see text] (X, Y = Si, Ge, Sn) alloys. [PDF]

Sci Rep, 2020
Guerra JM, Mahr C, Giar M, Czerner M, Heiliger C.   +4 more
europepmc   +1 more source

Tunable Negative Thermal Expansion in Fe/Cr‐Substituted Nd2Co17 Compounds via Magnetoelastic Coupling

Advanced Science, EarlyView.
This study achieves anisotropic thermal expansion tuning in Nd2(Co1‐xFex)17‐yCry compounds via a magnetoelastic strategy. Variable‐temperature synchrotron X‐ray diffraction reveals that increased Fe content induces switchable lattice responses. Compositional control reduces the volume expansion coefficient αV by 20% (x═0.7) and modulates TC (442–625 K),
Jiayuan Li, Chenfei Qv, Haoran Tu, Qinfen Gu, Wayne D. Hutchison, Stewart J. Campbell, Zhenxiang Cheng, Wenquan Wang, Jianli Wang   +8 more
wiley   +1 more source

Crystal structure of rare earth and group III nitride alloys by ab initio calculations. [PDF]

Sci Rep, 2020
Winiarski MJ, Kowalska DA.
europepmc   +1 more source