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Behatha(A),Tomar(S),Jeong(H),Choi(JH),Lee(... Phys Chem Chem Phys 2026-03-11

...NEB) calculations, to determine activation barriers. A systematic assessment of various aluminum (Al) distributions and ...

Liu(Z),Ezernieks(V),Hemsworth(JE),Reich(CM... Metabolites 2026-01-30

Negative energy balance (NEB) during the transition period is associated with profound changes in the body condition and...

Da Silva(WDAB),Da Silva(JAB),Freitas(JCR),... J Mol Model 2026-08-05

...NEB) method. Geometry optimizations, frequency analyses, electronic structure evaluations, and NEB calculations were car...

Desmoutier(AW),Guan(J),Abdul Nasir(J),Keal... Phys Chem Chem Phys 2026-08-19

...NEB) calculations, we determine the energy barriers for both mechanisms in chabazite. Our results reveal a negative (fav...

Bühler(M),Röhr(MIS) Phys Chem Chem Phys 2026-08-19

...NEB) calculations and pathway energetics were refined with state-averaged XMS-CASPT2. In addition, azaborine was examine...

Boda(A),MusharafAli(S) Chemphyschem 2026-07-29

...NEB) calculations show that the predicted diffusion barriers of hydrogen isotopes increase with Cr content and thus redu...

Rabuffetti(M),Boverio(A),Kirss(I),Wijma(HJ... Enzyme Microb Technol 2026-07-31

...NEB 10-beta cells, purified (35-157 mg L-1 yield) and characterized. Steady-state kinetics revealed significant rubber l...

Faulconnier(Y),Pires(JAA),Ye(T),Pawlowski(... Comp Biochem Physiol Part D... 2026-08-25

...NEB). MicroRNAs are known to influence many biological processes including inflammation. This study aimed to evaluate th...

Jia(M),Yu(R),Zheng(H),Zhang(Q),Yan(H),An(Y... Inorg Chem 2026-09-14

...NEB calculations reveal a multistep Li-ion migration network, in which the three-dimensional bottleneck decreases from 0...

Zhu(X),Liu(Y),Huang(Z),Wang(L),Wang(L),Li(... RSC Adv 2026-09-02

...NEB) study on the adsorption and dissociation behavior of MgH2 on rare-earth (RE = Ce, La, Sm, Y) doped TiO2(001) surfac...