Extensions to Extended Tight-Binding Methods for Transition-Metal Containing Systems [0.03%]
过渡族元素体系的扩展紧束缚方法及其应用
Siyavash Moradi,Rebecca Tomann,Martin Head-Gordon et al.
Siyavash Moradi et al.
Semi-empirical quantum-chemical methods such as extended tight-binding (xTB) models are widely used for large-scale simulations. Despite their popularity, their accuracy for transition-metal containing systems is lower than, for example, cl...
A Theoretical Investigation on the Hydrogen Bond Based on the GLED Method of Bonding Analysis [0.03%]
基于结合分析的GLED方法的氢键理论研究
Stefano Borocci,Felice Grandinetti,Nico Sanna et al.
Stefano Borocci et al.
We propose here a description and classification of the hydrogen bond (HB) that is based on the Graphic representation of the Local electron Energy Density H(r) (GLED). A peculiar aspect of the GLED method, proposed by us in a recent study ...
An Investigation of the Structural, Electronic, and Magnetic Properties of VMnGen (n = 3-18) Clusters: Insights From Theoretical Calculations [0.03%]
基于理论计算的VMnGen(n= 3-18)团簇的结构、电子及磁学性质研究
Kai Wang,Yiming Zhang,Hanyu Du et al.
Kai Wang et al.
Magnetic germanium-based clusters are attracting increasing attention due to their tunable structures and properties, quantum size effects, and potential applications in spintronics and multifunctional materials. Here, we report the geometr...
Machine Learning Prediction of Laccase-Catalyzed Oxidation of Aromatic Compounds Using Curated Enzyme-Specific Datasets [0.03%]
基于整理后的酶特异性数据集预测漆酶催化的芳香族化合物氧化反应
Yulia Kulagina,Christian Goldhahn,Ramon Weishaupt et al.
Yulia Kulagina et al.
Laccases are multi-copper oxidase enzymes that oxidize a wide range of aromatic and non-aromatic compounds using molecular oxygen, producing water as the sole byproduct and making them attractive biocatalysts for green chemistry. However, t...
On the Bona Fide Sampling of Reaction Candidates in Red Moon Method by Replica-Exchange Molecular Dynamics Method: REMD-RM Method and Its Efficacy in Polymerization and Cross-Linking Reactions of Polypropylene [0.03%]
基于复制品交换蒙特卡罗方法的红月亮法中反应候选样本的真值采样：REMD-RM方法及其在聚丙烯聚合和交联反应中的有效性研究
Kentaro Matsumoto,Yuichi Tanaka,Seiryu Umetani et al.
Kentaro Matsumoto et al.
It remains challenging to microscopically simulate chemical reaction systems in which multiple chemical reactions proceed concurrently, thereby determining the overall time evolution of the system and the structure of the resulting products...
Photophysical Properties of a Mn(I) Tricarbonyl PhotoCORM With 8-Aminoquinoline Ligand: Insights From Theory [0.03%]
基于理论的含8-氨基喹啉配体锰(I)三羰基光响应性一氧化碳释放分子(CORM)的光物理性质研究
Daniele Belletto,Domenico Pisano,Ahmed M Mansour et al.
Daniele Belletto et al.
The photophysical properties of a recently synthesized photoCORM, the Mn(I) tricarbonyl complex fac-[MnBr(CO)3(AQ)] (AQ = 8-aminoquinoline), with promising cytotoxic activity against triple-negative breast cancer, have been investigated by ...
Nariman Abu El Kher,Maha Shibli,Mahmoud Korek et al.
Nariman Abu El Kher et al.
An ab initio study on the rovibronic spectroscopy of the hydrogen fluoride HF molecule is reported based on using high-level electronic structure computations and accurate calculations of the Schrödinger equation for the nuclear motion. A ...
Correlating EPR Parameters With Structural Anisotropy in Cu(II) Complexes [0.03%]
铜(II)配合物中EPR参数与结构各向异性的相关性研究
Sriparna Roy,Anirban Misra,Satadal Paul
Sriparna Roy
Quantum chemical calculations offer a legitimate interpretation of EPR parameters and thus helps to correlate the geometry and spectral feature of open-shell molecules. Herein, two pseudo-octahedral Cu(II) systems, one with rhombic and the ...
Simplified Time-Dependent DFT for all-Atom Simulations of Second Harmonic Generation Responses: A Case Study on Photoswitchable Azobenzene Monolayers [0.03%]
用于全原子模拟的简化时间依赖性密度泛函理论在光切换偶氮苯单层中的二次谐波生成响应研究
Matt Hugget,Angela Dellai,Philippe Aurel et al.
Matt Hugget et al.
Predicting the nonlinear optical (NLO) properties of large, disordered supramolecular aggregates is challenging because fully capturing dynamic fluctuations and intermolecular interactions requires a quantum-mechanical treatment of aggregat...
A Study of Applicability of Density Functional Tight Binding-Molecular Mechanics Approach for the Calculation of Optical Properties [0.03%]
密度泛函紧束缚-分子力学方法计算光学性质的研究
Tengxiang Li,Ruicheng Li,Keisuke Kameda et al.
Tengxiang Li et al.
Density functional tight binding (DFTB) and time-dependent (TD)-DFTB allow studying optical and electronic properties of materials at scales beyond the reach of Kohn-Sham density functional theory (DFT). Recently, DFTB-MM was introduced in ...