Ab Initio Reactive Computer Aided Molecular Design.
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DOI: 10.1021/acs.accounts.7b00010
Abstract: Few would dispute that theoretical chemistry tools can now provide keen insights into chemical phenomena. Yet the holy grail of efficient and reliable prediction of complex reactivity has remained elusive. Fortunately, recent advances in electronic… read more here.
Keywords: aided molecular; initio reactive; initio; computer ... See more keywords
Modified Structural Constraints for Candidate Molecule Generation in Computer Aided Molecular Design
Sign Up to like & getrecommendations! Published in 2018 at "Industrial & Engineering Chemistry Research"
DOI: 10.1021/acs.iecr.7b04621
Abstract: Computer-aided molecular design (CAMD) has attracted much attention in the past 30 years. The generation of a candidate molecular structure satisfying a set of structural constraints is an important part of such a problem. However,… read more here.
Keywords: aided molecular; molecular design; computer aided; structural constraints ... See more keywords
Structural Characteristic Integrated Computer-Aided Molecular Design for Phenols Removal Considering Synergistic Effect
Sign Up to like & getrecommendations! Published in 2018 at "Industrial & Engineering Chemistry Research"
DOI: 10.1021/acs.iecr.8b00925
Abstract: Zero liquid discharge (ZLD) of coal chemical wastewater is a significant strategy for sustainable management of water resources. Efficient removal of phenols has high significance for the realization of ZLD. In this study, a method… read more here.
Keywords: aided molecular; molecular design; removal considering; phenols removal ... See more keywords