In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back
Sign Up to like & getrecommendations! Published in 2024 at "Advanced Materials"
DOI: 10.1002/adma.202402369
Abstract: Computational chemistry is an indispensable tool for understanding molecules and predicting chemical properties. However, traditional computational methods face significant challenges due to the difficulty of solving the Schrödinger equations and the increasing computational cost with… read more here.
Keywords: computational chemistry; chemistry; silico chemical; machine learning ... See more keywords
Ichor: A Python library for computational chemistry data management and machine learning force field development
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27477
Abstract: We present ichor, an open‐source Python library that simplifies data management in computational chemistry and streamlines machine learning force field development. Ichor implements many easily extensible file management tools, in addition to a lazy file… read more here.
Keywords: chemistry; ichor; machine learning; computational chemistry ... See more keywords
Structure elucidation of small organic molecules by contemporary computational chemistry methods.
Sign Up to like & getrecommendations! Published in 2020 at "Archives of pharmacal research"
DOI: 10.1007/s12272-020-01277-4
Abstract: Small molecules derived from natural sources such as plants, fungi, bacteria, or synthetic materials have served as promising drug candidates for a long time. Unambiguous determination of chemical structures of these natural/synthetic molecules is a… read more here.
Keywords: elucidation small; computational chemistry; contemporary computational; structure elucidation ... See more keywords
Ironing out the photochemical and spin-crossover behavior of Fe(II) coordination compounds with computational chemistry
Sign Up to like & getrecommendations! Published in 2017 at "Coordination Chemistry Reviews"
DOI: 10.1016/j.ccr.2017.02.005
Abstract: Abstract Effective strategies for designing Fe(II) coordination complexes with specifically tailored spin-state energetics can lead to advances in many areas of inorganic and materials chemistry. These include, but are not limited to, rational development of… read more here.
Keywords: state; coordination; computational chemistry; spin crossover ... See more keywords
New Insights and Predictions into Complex Homogeneous Reactions Enabled by Computational Chemistry in Synergy with Experiments: Isotopes and Mechanisms.
Sign Up to like & getrecommendations! Published in 2022 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.1c00774
Abstract: ConspectusHomogeneous catalysis and biocatalysis have been widely applied in synthetic, medicinal, and energy chemistry as well as synthetic biology. Driven by developments of new computational chemistry methods and better computer hardware, computational chemistry has become… read more here.
Keywords: computational chemistry; addition; state; reaction ... See more keywords
Hydrophobic Moiety of Capsaicinoids Haptens Enhancing Antibody Performance in Immunoassay: Evidence from Computational Chemistry and Molecular Recognition.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of agricultural and food chemistry"
DOI: 10.1021/acs.jafc.1c03657
Abstract: We previously found that the immune response to haptens is positively correlated with molecular hydrophobicity. The antibodies used in immunoassays for capsaicinoids (CPCs) in waste oil suffer from low affinity and loose recognition to structural… read more here.
Keywords: computational chemistry; affinity; chemistry; recognition ... See more keywords
The Impacts of the Molecular Education and Research Consortium in Undergraduate Computational Chemistry on the Careers of Women in Computational Chemistry
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00566
Abstract: The Molecular Education and Research Consortium in Undergraduate Computational Chemistry (MERCURY) has supported a diverse group of faculty and students for over 20 years by providing computational resources as well as networking opportunities and professional… read more here.
Keywords: computational chemistry; education research; chemistry; molecular education ... See more keywords
Breaking the Gender Imbalance: Female Presence in the Computational Chemistry Group at Viva Biotech
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.4c00456
Abstract: The growing field of computational chemistry and artificial intelligence is drawing unprecedented attention in drug discovery. However, the underrepresentation of female scientists persists in the field. While the gender disparity is acknowledged in academic settings,… read more here.
Keywords: chemistry; viva biotech; gender; computational chemistry ... See more keywords
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00182
Abstract: The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These… read more here.
Keywords: community driven; computational chemistry; web community; chemistry ... See more keywords
Understanding MAOS through computational chemistry.
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Society reviews"
DOI: 10.1039/c6cs00393a
Abstract: The importance of microwave irradiation in organic synthesis today is unquestionable, but in many cases the nature of these improvements remains unknown. Exploiting the benefits that microwave irradiation has in chemistry is still hindered by… read more here.
Keywords: computational chemistry; microwave irradiation; chemistry; understanding maos ... See more keywords
Computational chemistry strategies in natural product synthesis.
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Society reviews"
DOI: 10.1039/c8cs00351c
Abstract: The synthesis of natural products increasingly uses computational chemistry approaches to model and understand molecular phenomena. Calculations are employed to rationalize reaction outcomes, predict how a new system will perform, and inform synthetic design. As… read more here.
Keywords: computational chemistry; chemistry; natural product; strategies natural ... See more keywords