Chang Liu,Patrick Watkins,Samuel J P Marlton et al.
Chang Liu et al.
Electronic and infrared spectra of HC2nO+ (n = 3-7) chains contained in a cryogenically cooled ion trap are measured using resonance-enhanced photodissociation spectroscopy. The HC2nO+ chains, which possess X̃3Σ- ground electronic states,...
From Atomic Interactions to Molecular Miscibility and Philicity: Deciphering Enthalpic Driving Forces [0.03%]
从原子相互作用到分子混溶性和亲素性：揭秘焓驱动因素
Anna Luisa Upterworth,Daniel Sebastiani
Anna Luisa Upterworth
We present a numerical analysis on the nature of the interactions that determine the philicity of a molecule based on molecular dynamics simulations. Specifically, the focus is on a binary mixture of alkanes and perfluoroalkanes representin...
Substitution Effects on the S1-T1 Energy Gap and the S1-S0 Oscillator Strength in Pentaazaphenalene Derivatives: A Computational Study [0.03%]
关于五氮杂菲并烯衍生物S1-T1能隙和S1-S0振荡强度的取代效应的计算研究
Magdalena W Duszka,Wolfgang Domcke,Andrzej L Sobolewski
Magdalena W Duszka
A major bottleneck in organic light-emitting diode (OLED) devices is that up to 75% of electrically generated excitons are nonemissive, arising from the 1:3 formation ratio of singlet (S1) to triplet (T1) excitons, with triplets typically b...
Nitro-Induced Electronic Tuning and Intermediate Stabilization for Enhanced Solution-Phase Reactions in Li-O2 Batteries [0.03%]
硝基诱导的电子调节和中间体稳定化增强锂氧电池溶液相反应性能
Bibhuti Bhusan Behera,Bhabani S Mallik
Bibhuti Bhusan Behera
Utilizing redox mediators (RMs) in aprotic Li-O2 batteries as catalysts provides promising solutions to several challenges, including high overpotential, cathode passivation, and electrolyte instability, while enabling the solution-phase ca...
Simulating Steady-State Spectra of Acrolein while Accounting for Nuclear Quantum Effects [0.03%]
计入核量子效应的丙烯醛稳态光谱的模拟计算
Mukul Dhiman,Isabelle Navizet,Simon Huppert et al.
Mukul Dhiman et al.
This study investigates the photoabsorption cross-section spectra of the atmospheric volatile organic compound acrolein in both gas and aqueous phases by incorporating nuclear quantum effects (NQEs) at the cost of classical molecular dynami...
The Cooperative Double Helicenyl Fragment Model: Efficiently Predicting Stereochemical Stability of Triphenylene-Cored Multiple Helicenes [0.03%]
合作双螺旋烯片段模型：.triphenylene核多螺旋烯立体化学稳定性的高效预测方法
Wei-Kai Shao,Mu-Jeng Cheng
Wei-Kai Shao
Predicting the stereochemical stability of complex multiple helicenes (MHs) is conventionally hindered by the combinatorial explosion of stereoisomers and the prohibitive O(N4) computational scaling of density functional theory (DFT). Herei...
Mapping the Energy Flow of Cooperativity: Real-Space Energy Decomposition Analysis of the Three-Body Effect [0.03%]
合作效应的能量流向映射：三体效应的实空间能量分解分析
Yueyang Zhang,Qiang Zhang,Fuming Ying et al.
Yueyang Zhang et al.
Many-body effects play a governing role in molecular assembly and recognition, yet their physical origins are not fully elucidated. In this work, we extend the recently developed real-space energy decomposition analysis method, called DM-ED...
Time-Dependent Relativistic Two-Component Equation-of-Motion Coupled Cluster for Open-Shell Systems: TD-EA/IP-EOMCC [0.03%]
时间依赖的相对论性二组件方程-of-运动耦合簇开壳层系统：TD-EA / IP-EOMCC
P D Varuna S Pathirage,Stephen H Yuwono,Xiaosong Li et al.
P D Varuna S Pathirage et al.
We present a combined imaginary-time/real-time time-dependent (TD) approach for evaluating linear absorption spectra of open-shell systems at the electron attachment (EA) and ionization potential (IP) equation-of-motion coupled-cluster (EOM...
Effects of Pyridine Ligands on the Structure and Reactivity of Cu3O+ Clusters toward CO2 [0.03%]
吡啶配体对Cu3O+团簇与CO2反应性的影响
Rui-Ze Hui,Ya-Ke Li,Gao-Lei Hou et al.
Rui-Ze Hui et al.
Understanding the ligand effects of organic ligand-protected copper clusters toward CO2 is a prerequisite for improving their rational design for CO2 capture and conversion. In this work, the regulatory roles of pyridine ligands on the stru...
Lucas Lang,Bryan Lauw,Letizia Fiorucci
Lucas Lang
We generalize and unify Bleaney's theory and related inverse-temperature expansions of magnetic properties of paramagnetic species. Our approach is valid for different properties, including NMR chemical shifts beyond the point-dipole approx...