Fragment-based quantum mechanical approach to biomolecules, molecular clusters, molecular crystals and liquids

2020 ◽  
Vol 22 (22) ◽  
pp. 12341-12367 ◽  
Author(s):  
Jinfeng Liu ◽  
Xiao He
Keyword(s):  
Ab Initio ◽  
State Of The Art ◽  
System Size ◽  
Quantum Mechanical ◽  
Molecular Systems ◽  
The Past ◽  
Current State ◽  
Electronic Structure Methods ◽  
Mechanical Approach ◽  
Quantum Mechanical Approach

To study large molecular systems beyond the system size that the current state-of-the-art ab initio electronic structure methods could handle, fragment-based quantum mechanical (QM) approaches have been developed over the past years, and proved to be efficient in dealing with large molecular systems at various ab initio levels.

Quantitative Prediction of Aggregation‐Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra

2020 ◽  
Vol 132 (28) ◽  
pp. 11647-11652
Author(s):  
Wei Zhang ◽  
Jinfeng Liu ◽  
Xinsheng Jin ◽  
Xinggui Gu ◽  
Xiao Cheng Zeng ◽  
...  
Keyword(s):  
Optical Spectra ◽  
Quantitative Prediction ◽  
Quantum Mechanical ◽  
Aggregation Induced Emission ◽  
Mechanical Approach ◽  
Quantum Mechanical Approach ◽  
Full Quantum

scholarly journals Multifaceted origins of sex differences in the brain

2016 ◽  
Vol 371 (1688) ◽  
pp. 20150106 ◽  
Author(s):  
Margaret M. McCarthy
Keyword(s):  
Sex Differences ◽  
State Of The Art ◽  
Human Subjects ◽  
Special Issue ◽  
Molecular Analyses ◽  
The Past ◽  
Current State ◽  
Biological Variable ◽  
Males And Females ◽  
The Brain

Studies of sex differences in the brain range from reductionistic cell and molecular analyses in animal models to functional imaging in awake human subjects, with many other levels in between. Interpretations and conclusions about the importance of particular differences often vary with differing levels of analyses and can lead to discord and dissent. In the past two decades, the range of neurobiological, psychological and psychiatric endpoints found to differ between males and females has expanded beyond reproduction into every aspect of the healthy and diseased brain, and thereby demands our attention. A greater understanding of all aspects of neural functioning will only be achieved by incorporating sex as a biological variable. The goal of this review is to highlight the current state of the art of the discipline of sex differences research with an emphasis on the brain and to contextualize the articles appearing in the accompanying special issue.

Comment on: “On the standard quantum-mechanical approach to times of arrival”

2003 ◽  
Vol 313 (5-6) ◽  
pp. 498-501 ◽  
Author(s):  
I.L. Egusquiza ◽  
J.G. Muga ◽  
B. Navarro ◽  
A. Ruschhaupt
Keyword(s):  
Quantum Mechanical ◽  
Standard Quantum ◽  
Mechanical Approach ◽  
Quantum Mechanical Approach

scholarly journals Fluorescent Chemosensors for Ion and Molecule Recognition: The Next Chapter

2021 ◽  
Vol 2 ◽  
Author(s):  
Kai-Cheng Yan ◽  
Axel Steinbrueck ◽  
Adam C. Sedgwick ◽  
Tony D. James
Keyword(s):  
State Of The Art ◽  
Fluorescent Chemosensors ◽  
Distant Future ◽  
The Past ◽  
Current Trends ◽  
Current State ◽  
Future Challenges ◽  
Molecule Recognition

Over the past 30 years fluorescent chemosensors have evolved to incorporate many optical-based modalities and strategies. In this perspective we seek to highlight the current state of the art as well as provide our viewpoint on the most significant future challenges remaining in the area. To underscore current trends in the field and to facilitate understanding of the area, we provide the reader with appropriate contemporary examples. We then conclude with our thoughts on the most probable directions that chemosensor development will take in the not-too-distant future.

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