Gold-Adatom-Mediated Bonding in Self-Assembled Short-Chain Alkanethiolate Species<? format?> on the Au (111) Surface

P Maksymovych, DC Sorescu, JT Yates Jr - Physical review letters, 2006 - APS
Microscopic evidence for Au-adatom-induced self-assembly of alkanethiolate species on the
Au (111) surface is presented. Based on STM measurements and density-functional theory …

Capturing chemical reactions inside biomolecular condensates with reactive Martini simulations

C Brasnett, A Kiani, S Sami, S Otto… - Communications …, 2024 - nature.com
Biomolecular condensates are phase separated systems that play an important role in the
spatio-temporal organisation of cells. Their distinct physico-chemical nature offers a unique …

Systematic control of sulfur chain length of high refractive index, transparent sulfur-Containing Polymers with Enhanced Thermal Stability

K Choi, W Jang, W Lee, JS Choi, M Kang, J Kim… - …, 2022 - ACS Publications
We herein report the preparation of high refractive index polymers (HRIPs) with enhanced
thermal stability from the copolymerization of S8 and divinylbenzene (DVB) in a single step …

Mechanism of thiolate− disulfide interchange reactions in biochemistry

RD Bach, O Dmitrenko, C Thorpe - The Journal of organic …, 2008 - ACS Publications
Both density functional theory (DFT)(B3LYP) and CCSD ab initio calculations were
employed in a theoretical investigation of the mechanism of thiolate− disulfide exchange …

Mechanism of SN2 Disulfide Bond Cleavage by Phosphorus Nucleophiles. Implications for Biochemical Disulfide Reducing Agents

O Dmitrenko, C Thorpe, RD Bach - The Journal of organic …, 2007 - ACS Publications
The B3LYP variant of DFT has been used to study the mechanism of S− S bond scission in
dimethyl disulfide by a phosphorus nucleophile, trimethylphospine (TMP). The reaction is …

Self-healing, robust, liquid-repellent coatings exploiting the donor–acceptor self-assembly

J Zhang, V Singh, W Huang, P Mandal… - ACS Applied Materials …, 2023 - ACS Publications
Liquid-repellent coatings with rapid self-healing and strong substrate adhesion have
tremendous potential for industrial applications, but their formulation is challenging. We …

Insights on selenium and tellurium diaryldichalcogenides: A benchmark DFT study

F Zaccaria, LP Wolters… - Journal of …, 2016 - Wiley Online Library
Selenium based diaryl dichalcogenides are compounds that are receiving attention in
organic synthesis as eco‐friendly oxidation agents as well as in pharmaceutical chemistry …

Methods for detection and characterization of protein S-nitrosylation

YJ Chen, WC Ching, YP Lin, YJ Chen - Methods, 2013 - Elsevier
Reversible protein S-nitrosylation, defined as the covalent addition of a nitroso moiety to the
reactive thiol group on a cysteine residue, has received increasing recognition as a critical …

Amine induced retardation of the radical-mediated thiol–ene reaction via the formation of metastable disulfide radical anions

DM Love, K Kim, JT Goodrich… - The Journal of …, 2018 - ACS Publications
The effect of amines on the kinetics and efficacy of radical-mediated thiol–ene coupling
(TEC) reactions was investigated. By varying the thiol reactant and amine additive, it was …

Benchmarking model chemistry composite calculations for vertical ionization potential of molecular systems

B Wang, Y Ding, X Tian - Chinese Chemical Letters, 2024 - Elsevier
In chemical science, the vertical ionization potential (VIP) is a crucial metric for
understanding the electronegativity, hardness and softness of chemical material systems as …