molecular tailoring
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Author(s):  
Yonggang Wang ◽  
Nan Wang ◽  
Zhaowei Guo ◽  
Zhigang Ni ◽  
Jie Xu ◽  
...  
Keyword(s):  
P Type ◽  

2021 ◽  
Author(s):  
Yonggang Wang ◽  
Nan Wang ◽  
Zhaowei Guo ◽  
Zhigang Ni ◽  
Jie Xu ◽  
...  
Keyword(s):  
P Type ◽  

Molecules ◽  
2021 ◽  
Vol 26 (10) ◽  
pp. 2928
Author(s):  
Milind M. Deshmukh ◽  
Shridhar R. Gadre

Hydrogen bonds (HBs) play a crucial role in many physicochemical and biological processes. Theoretical methods can reliably estimate the intermolecular HB energies. However, the methods for the quantification of intramolecular HB (IHB) energy available in the literature are mostly empirical or indirect and limited only to evaluating the energy of a single HB. During the past decade, the authors have developed a direct procedure for the IHB energy estimation based on the molecular tailoring approach (MTA), a fragmentation method. This MTA-based method can yield a reliable estimate of individual IHB energy in a system containing multiple H-bonds. After explaining and illustrating the methodology of MTA, we present its use for the IHB energy estimation in molecules and clusters. We also discuss the use of this method by other researchers as a standard, state-of-the-art method for estimating IHB energy as well as those of other noncovalent interactions.


Author(s):  
Kathiresan Murugavel ◽  
Ambrose Bebin ◽  
Angu Lakhsmi Natarajan ◽  
Deepa Elizabeth Mathew ◽  
D Sujatha ◽  
...  

Organic redox compounds illustrate to be a fascinating class of active materials in energy-storage applications. The structural diversity as well as molecular tailoring helps in fine-tuning of the electrochemical properties...


Author(s):  
Mini Bharati Ahirwar ◽  
Deepak M. Patkar ◽  
Itee M. Yadav ◽  
Milind Deshmukh

In this work, we propose and test a method, based on the molecular tailoring approach (MTA), for the evaluation of individual hydrogen bond (HB) energies in ammonia (NH3)n clusters. This...


2021 ◽  
Author(s):  
Xueqiao Zhang ◽  
Chao Yao ◽  
Jia Jun Zhao ◽  
Muhammad Umair Ali ◽  
Aiyuan Li ◽  
...  

Fluorination of polymer donors is a widely adopted approach to realize efficient organic solar cells (OSCs). Herein, four new polymer donors are synthesized through introducing different ratios of a trifluoromethyl-ester...


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