Spin-state bifurcation between hydrogenation and oxygen activation in [Fe(Cp)(CO)₂]: a DFT study toward a spin-aware molecular d-manifold descriptor [0.03%]
[铁(Cp)(CO)₂]中铁自旋态在加氢和活化氧过程中的分裂：基于DFT的自旋感知分子d轨MANFOLD描述符研究
Frans Augusthinus Asmuruf,Supeno Supeno,Ilham Salim et al.
Frans Augusthinus Asmuruf et al.
Context: Spin-state effects can reshape the thermodynamic accessibility of molecular iron intermediates, but their incorporation into descriptor-based catalyst models remains challenging because molecular complexes exhibi...
Comment on "Bound state solutions of Schrödinger equation with modified Mobius square potential (MMSP) and its thermodynamic properties" [0.03%]
关于“Schrödinger方程修改Mobius平方势(MMSP)有界态解及其热力学性质”的评论
Francisco M Fernández
Francisco M Fernández
Okorie et al. (J. Mol. Model. 24, 289 (2018)) obtained approximate bound-state energies for the Schrödinger equation with the so-called modified Mobius square potential (MMSP) by means of the Greene-Aldrich approximation and a modified fac...
Size and solvent effects on cellulose transverse anisotropy and toughening design [0.03%]
尺寸和溶剂对纤维素横向各向异性及增强设计的影响
Xu Dong
Xu Dong
Context: Cellulose nanocrystals (CNCs) are a promising class of materials derived from the most abundant natural polymer resource on Earth. Hydroxyl-induced polarity is a crucial advantage of CNCs, making them promising f...
DFT-based analysis of the effects of porphin substitution on the electronic and optical properties of C60 fullerene [0.03%]
基于DFT的卟啉取代对C60富勒烯电子及光学性质影响分析
Abdelhafid Najim,Lhouceine Moulaoui,Omar Bajjou et al.
Abdelhafid Najim et al.
Context: This study employs density functional theory (DFT) to examine how porphin (PP) chains affect the electronic structure and optical properties of fullerene (C60). Combining pristine C60 with a PP chain (C60-PP), ac...
A-site cation engineering in lead-free halide double perovskites A2AgSbBr6 (A = Na, K, Rb): a comprehensive first-principles study [0.03%]
无铅卤化物双钙钛矿A2AgSbBr6(A=Na，K，Rb)的A位阳离子工程：第一性原理全面研究
Abdelkebir Ejjabli,Mohamed Karouchi,Hamza Errahoui et al.
Abdelkebir Ejjabli et al.
Context: Lead-free halide double perovskites have emerged as promising alternatives to toxic lead-based perovskites for optoelectronic and photovoltaic applications due to their structural stability and tunable physical p...
Investigation of miscibility, acoustical parameters and molecular interactions in PVA-PVP polymer blends through viscosity, ultrasonic velocity, DFT, and molecular docking approaches [0.03%]
基于粘度、声速、DFT和分子对接的PVA-PVP共混物相容性及分子相互作用研究
Preeti Yadav,Indu Saxena,Divyanshi Mishra
Preeti Yadav
Context: Water-soluble polyvinyl alcohol (PVA) and polyvinylpyrrolidone (PVP) blends are extensively used in pharmaceutical, paper, and food packaging industries. Miscibility of PVA/PVP blends was first indicated by posit...
Mechanistic basis of G595R-mediated resistance to entrectinib in TRK kinase: a structural-energetic perspective [0.03%]
构象熵理论解析恩曲替尼耐药突变G595R的分子机制
Minyu Li,Xu Jiang,Tingting Du et al.
Minyu Li et al.
Context: The tropomyosin receptor kinase (TRK) family regulates key oncogenic signaling pathways, and genetic alterations in NTRK genes are implicated in a broad spectrum of malignancies. Although TRK inhibitors such as e...
Effects of Zn substitution on the mechanical and thermal transport properties of calcium silicate hydrate: a molecular dynamics study [0.03%]
Zn取代对硅酸钙水合物力学和热输运性质的影响：分子动力学研究
Jiaxin Wang,Guili Liu,Lin Wei
Jiaxin Wang
Context: Calcium silicate hydrate (C-S-H) was selected as the model system in this study. Pristine C-S-H and Zn-substituted C-S-H models, in which Zn replaced Si at either Q1 or Q2 sites, were constructed to investigate s...
Mechanistic elucidation of the uncatalyzed allylation of carbonyl compounds: a combined DFT and nudged elastic band study [0.03%]
酮化合物的无催化剂烯丙基化反应的机理研究：DFT与NEB相结合的方法
William D A B Da Silva,Juliana A B Da Silva,Juliano C R Freitas et al.
William D A B Da Silva et al.
Context: The uncatalyzed allylation of carbonyl compounds is a significant challenge in synthetic organic chemistry because of the high activation barriers often associated with non-activated substrates. This study examin...
Agnieszka Łapczuk
Agnieszka Łapczuk
Context: The isomerization of substituted cyclopentadienyl systems plays an important role in understanding substituent effects on sigmatropic rearrangements and proton transfer processes. In this work, R- and proton-shif...