Dual Singlet Excited-State Quenching Mechanisms in an Artificial Caroteno-Phthalocyanine Light Harvesting Antenna [0.03%]
人工胡萝卜素酞菁光捕获天线中单重态激发态淬灭的双机制
Janneke Ravensbergen,Smitha Pillai,Dalvin D Méndez-Hernández et al.
Janneke Ravensbergen et al.
Under excess illumination, photosystem II of plants dissipates excess energy through the quenching of chlorophyll fluorescence in the light harvesting antenna. Various models involving chlorophyll quenching by carotenoids have been proposed...
Toward Targeted Kinetic Trapping of Organic-Inorganic Interfaces: A Computational Case Study [0.03%]
朝向有针对性的动力学捕获有机-无机界面的计算案例研究
Anna Werkovits,Andreas Jeindl,Lukas Hörmann et al.
Anna Werkovits et al.
Properties of inorganic-organic interfaces, such as their interface dipole, strongly depend on the structural arrangements of the organic molecules. A prime example is tetracyanoethylene (TCNE) on Cu(111), which shows two different phases w...
Robbie T Ireland,Peter Jeszenszki,Edit Mátyus et al.
Robbie T Ireland et al.
A recently developed lower bound theory for Coulombic problems (E. Pollak, R. Martinazzo, J. Chem. Theory Comput. 2021, 17, 1535) is further developed and applied to the highly accurate calculation of the ground-state energy of two- (He, Li...
Miguel Jorge,Andrew W Milne,Maria Cecilia Barrera et al.
Miguel Jorge et al.
In this paper, we present a new molecular model that can accurately predict thermodynamic liquid state and phase-change properties for organosilicon molecules including several functional groups (alkylsilane, alkoxysilane, siloxane, and sil...
Visualization of Ion|Surface Binding and In Situ Evaluation of Surface Interaction Free Energies via Competitive Adsorption Isotherms [0.03%]
基于竞争吸附等温线的离子-表面结合可视化及界面相互作用自由能的原位评价
Pierluigi Bilotto,Alexander M Imre,Dominik Dworschak et al.
Pierluigi Bilotto et al.
Function and properties at biologic as well as technological interfaces are controlled by a complex and concerted competition of specific and unspecific binding with ions and water in the electrolyte. It is not possible to date to directly ...
Performing Molecular Dynamics Simulations and Computing Hydration Free Energies on the B3LYP-D3(BJ) Potential Energy Surface with Adaptive Force Matching: A Benchmark Study with Seven Alcohols and One Amine [0.03%]
基于B3LYP-D3（BJ）势能面的自适应力匹配法进行分子动力学模拟及溶剂化自由能计算研究——七种醇和一种胺的基准测试
Dong Zheng,Feng Wang
Dong Zheng
The potential energy surfaces at the B3LYP-D3(BJ) level for eight solutes in dilute aqueous solutions were mapped into simple pairwise additive force field expressions using the adaptive force matching (AFM) method. The quality of the fits ...
A comprehensive theoretical investigation involving electron collisions with cyanoacetylene is reported. Differential cross sections (DCSs), integral cross sections (ICSs), and momentum-transfer cross sections (MTCSs) for the elastic electr...