Computation of Intermolecular Interactions with a Combined Quantum Mechanical and Classical Approach

1994 ◽  
pp. 8-21 ◽  
Author(s):  
Jiali Gao
Keyword(s):  
Intermolecular Interactions ◽  
Quantum Mechanical ◽  
Classical Approach

scholarly journals Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective

2017 ◽  
Vol 8 (10) ◽  
pp. 6947-6953 ◽  
Author(s):  
Buddhadev Maiti ◽  
Alexander Schubert ◽  
Sunandan Sarkar ◽  
Srijana Bhandari ◽  
Kunlun Wang ◽  
...  
Keyword(s):  
Intermolecular Interactions ◽  
Organic Semiconductors ◽  
Charge Trapping ◽  
Design Approach ◽  
Quantum Mechanical ◽  
Organic Semiconducting Molecules

Selective fluorination of organic semiconducting molecules can enhance attractive intermolecular interactions without increasing the risk for charge trapping.

scholarly journals Conformations of peptoids in nanosheets result from the interplay of backbone energetics and intermolecular interactions

2018 ◽  
Vol 115 (22) ◽  
pp. 5647-5651 ◽  
Author(s):  
John R. Edison ◽  
Ryan K. Spencer ◽  
Glenn L. Butterfoss ◽  
Benjamin C. Hudson ◽  
Allon I. Hochbaum ◽  
...  
Keyword(s):  
Experimental Data ◽  
Intermolecular Interactions ◽  
Large Scale ◽  
Design Space ◽  
Molecular Model ◽  
Supramolecular Assembly ◽  
Quantum Mechanical ◽  
Polymer Backbone ◽  
Rotational States ◽  
Made In

The conformations adopted by the molecular constituents of a supramolecular assembly influence its large-scale order. At the same time, the interactions made in assemblies by molecules can influence their conformations. Here we study this interplay in extended flat nanosheets made from nonnatural sequence-specific peptoid polymers. Nanosheets exist because individual polymers can be linear and untwisted, by virtue of polymer backbone elements adopting alternating rotational states whose twists oppose and cancel. Using molecular dynamics and quantum mechanical simulations, together with experimental data, we explore the design space of flat nanostructures built from peptoids. We show that several sets of peptoid backbone conformations are consistent with their being linear, but the specific combination observed in experiment is determined by a combination of backbone energetics and the interactions made within the nanosheet. Our results provide a molecular model of the peptoid nanosheet consistent with all available experimental data and show that its structure results from a combination of intra- and intermolecular interactions.

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