Quantum Nature of Ubiquitous Vibrational Features Revealed for Ethylene Glycol
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.5c00173
Abstract: Vibrational properties of molecules are of widespread interest and importance in chemistry and biochemistry. The reliability of widely employed approximate computational methods is questioned here against the complex experimental spectrum of ethylene glycol. Comparisons between… read more here.
Keywords: ethylene glycol; vscf vci; nature ubiquitous; quantum nature ... See more keywords
Multilevel Approach for Direct VSCF/VCI MULTIMODE Calculations with Applications to Large "Zundel" Cations.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00679
Abstract: We test existing efficient schemes for the "direct-dynamics" approach in building a potential energy surface (PES) in the code MULTIMODE. These are (1) the n-mode representation (nMR) approach to the PES, (2) the exploitation of… read more here.
Keywords: direct vscf; vscf vci; multimode; multilevel approach ... See more keywords