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5 results in Keywords: density functional theory (DFT) calculations

Harnessing the Crystal Structures of Perfluoroiodoarenes (PFIArs) for the Design of Halogen-Bond Donor Catalysts

Masayuki KATO, Fumio NAKASHIMA, Naoya OHTSUKA, Yukina NISHIOKA, Atsuto IZUMISEKI, Takeshi FUJINAMI, Shunya OISHI, Toshiyasu SUZUKI, Norie MOMIYAMA

Version 2 posted 13 November 2024

321

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Theoretical and Computational Chemistry

A Computational Investigation on Eumelanin-Drug Binding in Aqueous Solution

Sepideh Soltani, Anupom Roy, Arto Urtti, Mikko Karttunen

Version 1 posted 18 December 2023

188

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Physical Chemistry

Atmospheric β-Caryophyllene-Derived Ozonolysis Products at Interfaces

Ariana Gray Bé, Hilary M. Chase, Liu, Yangdongliu, Mary Alice Upshur, Zhang, Yue, Aashish Tuladhar, Zizwe A. Chase, Aleia D. Bellcross, Wang, Zheming, Wang, Hong-fei, Victor Batista, Martin, Scot, Regan J. Thomson, Franz Geiger

Version 1 posted 19 October 2018

765

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Organic Chemistry

Computational elucidation of the reaction mechanisms of elemental sulfur and polysulfides with cyanide and phosphines

Jyoti Sharma, Pier Alexandre Champagne

Version 1 posted 22 November 2022

307

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Organic Chemistry

Methanol Activation: Strategies for Utilization of Methanol as C1 Building Block in Sustainable Organic Synthesis

Hung-Vu Tran, Tuan Thanh Dang, Nguyen Hoang Nguyen, Huyen Thu Tran, Dung Tien Nguyen, Dang Van Do, Thanh Son Le, Thuong Hanh Ngo, Yawa K. E. Late, Prince Nana Amaniampong, Eugene Fletcher, Tran Quang Hung, Yuran Cheng, Tuan Khoa Nguyen, Tuan Sang Tran, Jun Zhang, Hongjie An, Nam-Trung Nguyen, Quang Thang Trinh

Version 1 posted 18 October 2024

264

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