Quantum chemistry - from the first steps to linear-scaling electronic structure methods [0.03%]
量子化学：从最初步骤到线性缩放电子结构方法
Daniel Graf,Viktoria Drontschenko,Alexandra Stan-Bernhardt et al.
Daniel Graf et al.
We first give a brief, incomplete overview over historic milestones leading to the emergence of quantum chemistry, starting from John Dalton's earliest attempts to describe the atom in the early 19th century. After the formulation of the Sc...
Unlocking the chemistry facilitated by enzymes that process nucleic acids using quantum mechanical and combined quantum mechanics-molecular mechanics techniques [0.03%]
基于量子化学和量子力学-分子力学混合方法的核糖核酸酶催化机制研究
Dylan J Nikkel,Stacey D Wetmore
Dylan J Nikkel
The diverse cellular functions of nucleic acids are made possible by enzymes that catalyze cleavage of glycosidic (nucleobase-sugar) and phosphodiester bonds. Despite advancements in experimental biochemical methods, critical information ab...
Trond Saue
Trond Saue
In this mini-review I look into the physics underlying the theory of electronic structure of atoms and molecules. Quantum mechanics is needed to understand the structure of the periodic table. Special relativity is indispensable for a corre...
When theory came first: a review of theoretical chemical predictions ahead of experiments [0.03%]
当理论走在前面时：化学理论预测先于实验的发展回顾
Mario Barbatti
Mario Barbatti
For decades, computational theoretical chemistry has provided critical insights into molecular behavior, often anticipating experimental discoveries. This review surveys twenty notable examples from the past fifteen years in which computati...
Synthesis of a novel brominated vinylic fatty acid with antileishmanial activity that effectively inhibits the Leishmania topoisomerase IB enzyme mediated by halogen bond formation [0.03%]
一种新型溴代烯基脂肪酸的合成及其抗利什曼病活性和有效抑制利什曼原虫拓扑异构酶IB酶的作用机制研究基于卤键形成
Néstor M Carballeira,Denisse Alequín,Leilani M Lotti Diaz et al.
Néstor M Carballeira et al.
Many marine derived fatty acids, mainly from sponges, possess vinylic halogenated moieties (bromine or iodine) but their assessment as antileishmanial candidates remains elusive. In this work, we undertook the first total synthesis of a nov...
Activity modelling of the solid-liquid equilibrium of deep eutectic solvents [0.03%]
深度eutectic溶剂的固液平衡活动系模拟研究
Laura J B M Kollau,Mark Vis,Adriaan van den Bruinhorst et al.
Laura J B M Kollau et al.
Compared to conventional solvents used in the chemical industry, deep eutectic solvents (DESs) are considered as promising potentially sustainable solvents. DESs are binary mixtures and the resulting liquid mixture is characterized by a lar...
Chao-Jun Li
Chao-Jun Li
The modern synthetic chemistry heavily relies on the use of stoichiometric organometallic reagents to react with various electrophiles. The dependence on stoichiometric quantities of metals and often organic halides as precursors, in turn b...
One story as part of the Global Conversation on Sustainability: dye adsorption studies using a novel bio-derived calcite material [0.03%]
可持续性全球对话系列故事之一：利用新型生物衍生碳酸钙材料进行染料吸附研究
Sachel Christian-Robinson,Francesca M Kerton
Sachel Christian-Robinson
Many of the United Nations' Sustainable Development Goals (SDGs) can be addressed through chemistry. Researchers at Memorial University of Newfoundland, Canada, have been sharing their stories on September 25 for the past two years through ...
The nitro to amine reduction: from millions of tons to single molecule studies [0.03%]
硝酸盐到氨的转化：从百万吨到单分子研究
Juan C Scaiano,Bowen Wang,Connor R Bourgonje et al.
Juan C Scaiano et al.
Palladium nanostructures are interesting heterogeneous catalysts because of their high catalytic activity in a vast range of highly relevant reactions such as cross couplings, dehalogenations, and nitro-to-amine reductions. In the latter ca...
Room temperature X-ray absorption spectroscopy of metalloenzymes with drop-on-demand sample delivery at XFELs [0.03%]
低温下金属酶的时间分辨硬X射线吸收光谱实验中的样品制作技术
Isabel Bogacz,Hiroki Makita,Philipp S Simon et al.
Isabel Bogacz et al.
X-ray crystallography and X-ray spectroscopy using X-ray free electron lasers plays an important role in understanding the interplay of structural changes in the protein and the chemical changes at the metal active site of metalloenzymes th...