Exploring Solvent Effects on the Proton Transfer Processes of Selected Benzoxazole Derivatives by Femtosecond Time-Resolved Fluorescence and Transient Absorption Spectroscopies [0.03%]
飞秒时间分辨荧光和瞬态吸收光谱法研究溶剂效应在某些苯并恶唑衍生物质子转移过程中的作用
Runhui Liang,Yuanchun Li,Zhiping Yan et al.
Runhui Liang et al.
Excited-state intramolecular proton transfer (ESIPT) is of great importance due to the large Stokes shift emission that can be observed in some ESIPT molecules. Although steady-state spectroscopies have been employed to study the properties...
Nonpolymer Organic Solar Cells: Microscopic Phonon Control to Suppress Nonradiative Voltage Loss via Charge-Separated State [0.03%]
非聚合物有机太阳能电池：通过电荷分离态控制微观声子以抑制非辐射电压损耗
Takaaki Nagatomo,Ajendra K Vats,Kyohei Matsuo et al.
Takaaki Nagatomo et al.
Recent remarkable developments on nonfullerene solar cells have reached a photoelectric conversion efficiency (PCE) of 18% by tuning the band energy levels in small molecular acceptors. In this regard, understanding the impact of small dono...
Revisiting the Conformational Isomerism of Dihaloethanes: A Hybrid Computational and Experimental Laboratory for the Undergraduate Curriculum [0.03%]
重新审视二卤乙烷的构象异构现象：本科生课程中的杂化计算和实验实验室
Blake I Armstrong,Meg Willans,Emma L Pearson et al.
Blake I Armstrong et al.
The conformational isomerism of disubstituted ethanes is a well-known concept that is part of every chemistry curriculum. Due to the species' simplicity, studying the (free) energy difference between the gauche and anti isomers has been the...
Accurate Determination of Motional Amplitudes in Biomolecules by Solid-State NMR [0.03%]
利用固态NMR精确确定生物分子的动力学幅度
Veniamin Chevelkov,Sascha Lange,Henry Sawczyc et al.
Veniamin Chevelkov et al.
Protein dynamics are an intrinsically important factor when considering a protein's biological function. Understanding these motions is often limited through the use of static structure determination methods, namely, X-ray crystallography a...
Assessing Recent Time-Dependent Double-Hybrid Density Functionals on Doublet-Doublet Excitations [0.03%]
近期评价双重态-双重态激发的时变双杂化密度泛函
Joshua Van Dijk,Marcos Casanova-Páez,Lars Goerigk
Joshua Van Dijk
This work is the first thorough investigation of time-dependent double-hybrid density functionals (DHDFs) for the calculation of doublet-doublet excitation energies. It sheds light on the current state-of-the-art techniques in the field and...
Understanding Explosive Sensitivity with Effective Trigger Linkage Kinetics [0.03%]
有效的触发连接动力学对爆炸敏感性的理解
Marc J Cawkwell,Jack Davis,Nicholas Lease et al.
Marc J Cawkwell et al.
We present a simple linear model for ranking the drop weight impact sensitivity of organic explosives that is based explicitly on chemical kinetics. The model is parameterized to specific heats of explosion, Q, and Arrhenius kinetics for th...
Toward Computing Accurate Free Energies in Heterogeneous Catalysis: a Case Study for Adsorbed Isobutene in H-ZSM-5 [0.03%]
迈向异质催化中精确计算自由能：H-ZSM-5中吸附异丁烯的实例研究
Kristof De Wispelaere,Philipp N Plessow,Felix Studt
Kristof De Wispelaere
Herein, we propose a novel computational protocol that enables calculating free energies with improved accuracy by combining the best available techniques for enthalpy and entropy calculation. While the entropy is described by enhanced samp...
Elucidation of Cu-Zn Surface Alloying on Cu(997) by Machine-Learning Molecular Dynamics [0.03%]
机器学习分子动力学阐明Cu(997)表面铜锌合金化机制
Harry H Halim,Yoshitada Morikawa
Harry H Halim
The Cu-Zn surface alloy has been extensively involved in the investigation of the true active site of Cu/ZnO/Al2O3, the industrial catalyst for methanol synthesis which remains under controversy. The challenge lies in capturing the interpla...
Release of a Proton and Formation of a Low-Barrier Hydrogen Bond between Tyrosine D and D2-His189 in Photosystem II [0.03%]
photosystem II 中 Tyr D 和 His189 氢质子的释放及低能垒氢键的形成
Manoj Mandal,Keisuke Saito,Hiroshi Ishikita
Manoj Mandal
In photosystem II (PSII), the second-lowest oxidation state (S1) of the oxygen-evolving Mn4CaO5 cluster is the most stable, as the radical form of the redox-active D2-Tyr160 is considered to be a candidate that accepts an electron from the ...
Fano-Type Wavelength-Dependent Asymmetric Raman Line Shapes from MoS2 Nanoflakes [0.03%]
二硫化钼纳米薄片的法诺型拉曼谱线形状的波长依赖不对称性
Manushree Tanwar,Love Bansal,Chanchal Rani et al.
Manushree Tanwar et al.
Excitation wavelength-dependent Raman spectroscopy has been carried out to study electron-phonon interaction (Fano resonance) in multi-layered bulk 2H-MoS2 nano-flakes. The electron-phonon coupling is proposed to be caused due to interactio...