Modeling molecular environment of allomorphic N-salicylidene-4-halo-aniline crystals through iterative QM/QM' structural optimization [0.03%]
基于迭代QM/MM'结构优化的N-水杨醛-4-卤代苯胺亚胺型同分异构晶体分子环境构建及分析
Mingge Xu,Masahiro Suzuki,Ryo Koibuchi et al.
Mingge Xu et al.
Context: Two allomorphic crystals, photochromic N-salicylidene-4-bromoaniline (α-SA4B) and non-photochromic N-salicylidene-4-chloroaniline (β-SA4C), were simulated using a hierarchical hybrid quantum mechanical (QM/QM')...
Nonlinear optical response of Pristine and Halogen-Doped Diisopropylammonium Bromide: a theoretical approach [0.03%]
纯的和卤素掺杂的二异丙基溴化铵的非线性光学响应：一种理论方法
Ekramul Kabir,Mamataj Khatun
Ekramul Kabir
Context: Recently, newly developed organic ferroelectric materials have garnered significant interest due to their suitability for electronic applications. Among these materials, diisopropylammonium bromide (dipaBr) stand...
Engineering drug-protein kinetics via intrinsic quantum Stark fields in binding motifs [0.03%]
工程学中的药物蛋白质动力学：通过结合基序中的内在量子斯塔克场实现
Moses Udoisoh,Mujahid Usman Yahuza,Patience Folashade Olabinri et al.
Moses Udoisoh et al.
Context: Intrinsic, oriented electric fields inside protein active sites, quantified by vibrational Stark effect (VSE) measurements and electrostatic calculations have been implicated in catalytic preorganization, yet the...
The high-pressure study of furazan-based energetic material 3,4-bis(3-nitrofuazan-4-yl)furoxan (DNTF): structural, electronic, and mechanical properties [0.03%]
高压下研究含能材料3,4-双(3-硝基呋咱-4-基)叠氮基呋喃(DNTF)的结构、电子及力学性质
Ya Huang,Qian Zheng,He Su et al.
Ya Huang et al.
Context: The furazan-based energetic material 3,4-bis(3-nitrofuazan-4-yl)furoxan (DNTF) is widely utilized in mixed explosives such as melt-cast explosives, high-power warheads, and propellants. The high-pressure response...
Structural, electronic, NLO, UV-Vis, and vibrational studies of Schiff base liquid crystals TBnA (n = 4-8) via DFT/TD-DFT with alkyl-chain modulation [0.03%]
基于DFT/TD-DFT的Schiff碱液晶TBnA（n = 4-8）的结构、电子、NLO、UV-Vis和振动研究及烷基链调节
Rimpee Kumari Sah,Ayon Bhattacharjee
Rimpee Kumari Sah
Context: The unique combination of fluidity like liquids and directional organization like solids in liquid crystals (LCs) gives rise to their special properties. This article presents a theoretical study on Schiff's base...
Exploring the potential of vanadium(IV) complex in autophagy activation: structural modifications, NMR calculations, and novel interactions with PI3Kγ [0.03%]
探讨钒（IV）配合物在自噬激活中的潜力：结构修饰、NMR计算和与PI3Kγ的新型相互作用
Taináh M R Santos,Gustavo A Andolpho,Artur G Nogueira et al.
Taináh M R Santos et al.
Context: The modulation of autophagy - inhibition or induction - has emerged as a promising strategy in cancer treatment, offering significant advantages over conventional chemotherapy. Previously, we demonstrated that th...
Molecular simulations of the early structural development of normal alkanes with different chain lengths and structural configurations upon immediately cooling from their melts [0.03%]
不同链长和构型的正烷烃从熔体快速冷却时早期结构形成的研究——分子模拟计算
Patcharaporn Teeranontmongkol,Go Matsuba,Visit Vao-Soongnern
Patcharaporn Teeranontmongkol
Context: The development of ordered structures upon immediately quenching from 473 K to different crystallization temperatures (Tc = 300 K, 320 K, 340 K, and 360 K) of three n-alkanes (n-eicosane (C20H42), n-tetracontane ...
Combining data-driven and quantum chemical approaches to evaluate Minnesota functionals (M06-2X, MN12-SX, and MN15) for the enthalpy of formation predictions [0.03%]
结合数据驱动和量子化学方法评估Minnesota泛函(M06-2X,MN12-SX和MN15)预测形成焓性能
Ali A Khairbek,Ali Moulhim,Homam Ibraheem et al.
Ali A Khairbek et al.
Context: The accurate prediction of the standard enthalpy of formation (ΔHf°) is crucial for understanding molecular stability and reaction energetics, yet reliable experimental data are often unavailable for unstable o...
Modelling double proton tunneling along low-barrier hydrogen bonds through time-dependent Fourier grid Hamiltonian method [0.03%]
利用时间依赖傅立叶网格哈密顿方法研究低能垒氢键上的双质子隧穿现象
Luca Nanni
Luca Nanni
Context: Proton tunneling via hydrogen bonds is a widespread quantum phenomenon in chemistry and biochemistry. Modeling the dynamics of proton transfer is a challenging task due to the multidimensional nature of the probl...
First-principles study of lutetium-based double hydride perovskites (Cs₂CaLuH₆, Cs₂SrLuH₆, Cs₂BaLuH₆) as promising materials for hydrogen energy fuel cells: a DFT study [0.03%]
基于镥的双氢化物钙钛矿(Cs₂CaLuH₆，Cs₂SrLuH₆，Cs₂BaLuH₆)作为氢能燃料电池的潜在材料：一种DFT研究
Malik Shafqat Hayat,R M Arif Khalil,Rizwan Ul Hassan et al.
Malik Shafqat Hayat et al.
Context: The double hydride Cs2XLuH6 (X = Ca, Sr, Ba) perovskites are explored to determine the scope of these materials in hydrogen fuel cells and related applications. The DFT-based physical properties like thermoelectr...