Chatbot-assisted quantum chemistry for explicitly solvated molecules

Gadde, Rohit S. K. [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0009000377942290); Devaguptam, Sreelaya [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0009000779843041); Ren, Fangning [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0000000255846527); Mittal, Rajat [Department of Physics and Astronomy, Clemson University, Clemson, SC 29631, USA] (ORCID:000000030349853X); Dong, Lechen [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0009000041125916); Wang, Yao [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0000000317360187); Liu, Fang [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0000000313224997)

doi:10.1039/d4sc08677e

DOE OSTI · 2507356

Chatbot-assisted quantum chemistry for explicitly solvated molecules

Gadde, Rohit S. K. [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0009000377942290)·Devaguptam, Sreelaya [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0009000779843041)·Ren, Fangning [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0000000255846527)·Mittal, Rajat [Department of Physics and Astronomy, Clemson University, Clemson, SC 29631, USA] (ORCID:000000030349853X)·Dong, Lechen [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0009000041125916)·Wang, Yao [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0000000317360187)·Liu, Fang [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0000000313224997)

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Abstract

Virtual agents and cloud computing have enabled chemists to easily access automated simulations of explicitly solvated molecules.

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Gadde, Rohit S. K. [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0009000377942290), Devaguptam, Sreelaya [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0009000779843041), Ren, Fangning [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0000000255846527), Mittal, Rajat [Department of Physics and Astronomy, Clemson University, Clemson, SC 29631, USA] (ORCID:000000030349853X), Dong, Lechen [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0009000041125916), Wang, Yao [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0000000317360187), Liu, Fang [Department of Chemistry, Emory University, Atlanta, GA 30322, USA] (ORCID:0000000313224997). 2025-02-26. Chatbot-assisted quantum chemistry for explicitly solvated molecules. https://doi.org/10.1039/d4sc08677e

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