Theoretical modeling of the liquid-phase chlorination of 4-nitroaniline catalyzed by dimethyl sulfoxide [0.03%]
关于六亚甲基四胺热解的研究进展综述及展望
Andrey A Degtyarev,Mariya E Zvereva,Elizaveta I Krovyakova et al.
Andrey A Degtyarev et al.
The mechanism of interaction of molecular chlorine with 4-nitroaniline in the aqueous medium, leading to the production of 2-chloro-4-nitroaniline, was studied. The simulation was carried out using high-level quantum chemistry methods DFT/...
Exploration of the aminomethylene linkage in carbazole-based donor-pi-acceptor molecules for AIE and hydrazine sensing [0.03%]
含氨基甲基链接构的并咔唑类供体-π-受体分子用于聚集诱导发光及胲检测的研究
Jay Patel,Rina Soni,Divyesh Patel
Jay Patel
Carbazole-based donor-pi-acceptor molecules with various active methylene compounds attached via aminomethylene and azo linkages are designed. All the compounds are synthesized and characterized and their photophysical properties are studie...
Sean D Lawley
Sean D Lawley
Various biophysical processes require a diffusing particle to escape from a large bulk volume through one of several narrow tubes. In this paper, we extend recent estimates of this average escape time by analyzing a more general model of pa...
Terahertz insights into liquid water physics from an experimental perspective [0.03%]
从实验角度透视液态水的太赫兹光谱特性
Zheng Yu,Jingyin Xu,Rong Liu et al.
Zheng Yu et al.
Terahertz (THz) spectroscopy provides unique access to low-frequency molecular motions, enabling detailed investigation of hydrogen-bond networks, collective solvent dynamics, and ultrafast solvation processes-key phenomena in liquid behavi...
Multistate coupled diabatic neural network potential for the quantum non-adiabatic photofragmentation of CH2 [0.03%]
用于CH2量子非绝热光解离的多态耦合非绝热线性势能模型
Pablo Del Mazo-Sevillano,Susana Gómez-Carrasco,Alfredo Aguado et al.
Pablo Del Mazo-Sevillano et al.
Tracking the complex non-adiabatic transitions in far-ultraviolet photodissociation demands highly accurate diabatic potential energy matrices (PEMs) across numerous excited states. To address this, we introduce a fully automated diabatizat...
Mechanistic insight into sodium intercalation dynamics and dual-functional electrocatalysis in 2D-FeS2 [0.03%]
二维FeS2中钠插入动力学和双功能电催化的机理研究
Cheng-Dong Wei,Xue-Jiao Wei,Zhong-Lin Hu et al.
Cheng-Dong Wei et al.
The practical deployment of sodium-sulfur (Na-S) batteries, though economically attractive due to low material costs and high energy capacity, is compromised by two intrinsic limitations: the sodium-polysulfides (NaPSs) shuttle effect and i...
Xiaopeng Song,Jie Liu,Junjie Chen et al.
Xiaopeng Song et al.
DFT calculations reveal that Pt single atoms anchored at a 4-carbon ring defect in graphene exhibit enhanced adsorption stability and superior catalytic activity for H2O dissociation, offering a new strategy for stable and active single-ato...
In vivo 2D-IR spectroscopy of [NiFe] hydrogenases: a shielding role of the protein matrix [0.03%]
[NiFe]氢化酶的体内二维红外光谱研究：蛋白质基质的屏蔽作用
Mathesh Vaithiyanathan,Cornelius C M Bernitzky,Denise Poire et al.
Mathesh Vaithiyanathan et al.
Hydrogenases are metalloenzymes that catalyze the cleavage and evolution of dihydrogen (H2), a perfectly clean fuel. Thus, they represent ideal model catalysts for sustainable energy conversion approaches utilizing H2. Due to the presence o...
Catalytic decomposition of ammonium perchlorate at BpyNO interfaces: a neural network potential perspective [0.03%]
基于神经网络势的BpyNO界面催化分解高氯酸铵研究
Wenjuan Li,Samie Salehi,Mingjie Wen et al.
Wenjuan Li et al.
The catalytic promotion effect of 4,4'-bipyridine 1,1'-dioxide (BpyNO) on the thermal decomposition of ammonium perchlorate (AP) is investigated using combined thermal analysis and neural network potential (NNP)-based molecular dynamics sim...
Theoretical evidence for enhanced piezoelectric properties of BY- or NaV-codoped wurtzite AlN [0.03%]
BY或NaV共掺杂纤锌矿氮化铝的增强压电性能的理论证据
Yingtao Wu,Xinguo Ma,Jiaqi Wang et al.
Yingtao Wu et al.
Enhancing the piezoelectric properties of wurtzite aluminum nitride (w-AlN) without compromising its structural stability presents a significant experimental and theoretical challenge. This study employs first-principles calculations to com...