Comparison of predictive approaches to the dynamics of activated catalytic processes [0.03%]
活性催化过程动力学预测方法比较
Giorgio Conter,Thantip Roongcharoen,David J Wales et al.
Giorgio Conter et al.
We compare two systematic approaches for constructing the kinetic transition network associated with a catalytic reaction, namely reactive global optimization (RGO) and discrete path sampling (DPS). We test convergence of pathways for selec...
Mechanism and pathway of the energy transfer between luminescent silver clusters and Tb3+ or Dy3+ ions in silica-based glass [0.03%]
硅基玻璃中发光银簇与Tb3+或Dy3+离子间的能量转移机理及途径研究
L Yu Mironov,S V Puzyryova,I E Kolesnikov
L Yu Mironov
Luminescent silver clusters (LSCs) stabilized in inorganic glasses have attracted considerable attention because of their bright white luminescence. The energy transfer between LSCs and lanthanide ions was utilized to change the emission of...
NLO-based nitrobenzene sensing using defective BN nanosheets: a DFT study [0.03%]
基于缺陷BN纳米片的硝基苯分子检测：DFT研究
Maryam Souri
Maryam Souri
This is a study to survey the structural, electronic, and nonlinear optical (NLO) characteristics of pristine and defective boron nitride (BN) nanosheets, along with their adsorption tendencies and interactions with nitrobenzene (NB). Emplo...
Clustering effects on the reactivity of alkoxy radicals: rate coefficients of 3(RO⋯OR) complexes accounting for multiple conformers [0.03%]
聚集效应对醇氧自由基反应性的影响：多重构象异构体的3(RO⋯OR)复合物的反应速率系数
Hongye Fraise Zhao,Lauri Franzon,Severi Juttula et al.
Hongye Fraise Zhao et al.
Atmospheric peroxy (RO2˙) and alkoxy (RO˙) radical species are crucial intermediates in the formation of secondary organic aerosol (SOA). Recent computational work has demonstrated that recombination reactions of peroxy radicals (RO2˙ + ...
Ab initio study of the ground and excited electronic states of the SiNa+ molecular ion [0.03%]
从头算研究硅钠分子离子的基态和激发态电子结构
N Abbassi,J Dhiflaoui,M Bejaoui et al.
N Abbassi et al.
Potential energy curves for the 1,3Σ+, 1,3Π, and 1,3Δ electronic states of the SiNa+ system were computed using high-level quantum chemical methods, including RHF, SA-CASSCF, and configuration interaction (CI) with the Pople and Davidson...
Improved SABRE hyperpolarisation using pulse sequences to reduce effective coupling [0.03%]
采用脉冲序列减少有效耦合以改进SABRE超极化
Vitaly P Kozinenko,Bogdan A Rodin,James Eills et al.
Vitaly P Kozinenko et al.
Hyperpolarisation using signal amplification by reversible exchange (SABRE) is a convenient method for high repeatability studies. The core of this technique is polarisation transfer to the target substrate during an ongoing chemical exchan...
Ramkhelavan Kanaujiya,Atanu K Metya,Rajnish Kumar et al.
Ramkhelavan Kanaujiya et al.
Gas hydrates are crystalline compounds formed when water (H2O) molecules encapsulate guest gas molecules under high pressure and low temperatures. They have gained significant interest due to their potential as alternative energy resources ...
Generation and benchmarking of a diverse reaction database of quantum mechanical liquid-phase activation Gibbs free energies [0.03%]
量子力学液相活化吉布斯自由能的生成与基准多样化反应数据库
Lingfeng Gui,Alan Armstrong,Claire S Adjiman et al.
Lingfeng Gui et al.
Many chemical reactions occur in the liquid phase, making the accurate prediction of the liquid-phase activation Gibbs free energy, Δ≠G°,L, crucial for numerous applications. Quantum mechanical (QM) methods with implicit solvation models...
Direct three-body dynamics govern ion-atom recombination and barrierless termolecular reactions [0.03%]
直接三体动力学主导离子与原子的复合及无势垒三体反应
Rian Koots,Marjan Mirahmadi,Jesús Pérez-Ríos
Rian Koots
For over a century, termolecular (third-order) chemical reactions have been explained by the Lindemann-Hinshelwood mechanism, assuming sequential stabilization via bimolecular encounters. Here, we demonstrate that barrierless termolecular r...
Michal Michalski,Slawomir Berski
Michal Michalski
Chemical bonding can be characterized within quantum chemical topology (QCT), which provides a real-space description via the topological analysis of the electron density and the electron localization function (ELF). While QCT has tradition...