Results 281 to 290 of about 258,611 (317)
Some of the next articles are maybe not open access.
2014
In a given paper, we report new information concerning electronic structure of the molecular complexes: TMPDA??C??????, Bz???BTPE??C??????, LMG??C??????, and LCV??C??????. As shown, each donor molecule forms several types of shortened Van der Waals contacts with adjacent molecules of fullerene. All complexes can be assigned to semiconductors.
openaire +1 more source
In a given paper, we report new information concerning electronic structure of the molecular complexes: TMPDA??C??????, Bz???BTPE??C??????, LMG??C??????, and LCV??C??????. As shown, each donor molecule forms several types of shortened Van der Waals contacts with adjacent molecules of fullerene. All complexes can be assigned to semiconductors.
openaire +1 more source
2015
?? ???????????????????????????? ????????????????-?????????????????????? ???????????? ?????????????????????? ?????????????????? (DFT) ?? ???????????????????? ?????????????????????? ?????????????????????????? ???????????????? ???????????????????????? ??????????????????????????????? ?? ???????????????????? ???????????????????????????? ???? ????????????????
openaire +1 more source
?? ???????????????????????????? ????????????????-?????????????????????? ???????????? ?????????????????????? ?????????????????? (DFT) ?? ???????????????????? ?????????????????????? ?????????????????????????? ???????????????? ???????????????????????? ??????????????????????????????? ?? ???????????????????? ???????????????????????????? ???? ????????????????
openaire +1 more source
Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
Applied Sciences (Switzerland), 2021Nicole E Kirchner-Hall +2 more
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Application of DFT Calculations in Designing Polymer-Based Drug Delivery Systems: An Overview
Pharmaceutics, 2022Oluwasegun Chijioke Adekoya +2 more
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Design, docking, and DFT investigations of 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one
Heliyon, 2021T Sasitha
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