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Journal of Agricultural and Food Chemistry, 2021
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 ...
Yuchen Bai +10 more
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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 ...
Yuchen Bai +10 more
semanticscholar +1 more source
COMET: A Domain-Specific Compilation of High-Performance Computational Chemistry
International Workshop on Languages and Compilers for Parallel Computing, 2021The computational power increases over the past decades havegreatly enhanced the ability to simulate chemical reactions andunderstand ever more complex transformations.
Erdal Mutlu +6 more
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Nature, 1972 Computing Methods in Quantum Organic Chemistry. By H. H. Greenwood. Pp. xi + 213. (Wiley: New York and London, February 1972.) £5.50.
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Physics Today, 2008
Although exact descriptions of the quantum mechanics of molecules are computationally intractable, chemists and physicists have devised approximations that are efficient enough to be practical and accurate enough to be useful.
Martin Head-Gordon, Emilio Artacho
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Although exact descriptions of the quantum mechanics of molecules are computationally intractable, chemists and physicists have devised approximations that are efficient enough to be practical and accurate enough to be useful.
Martin Head-Gordon, Emilio Artacho
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Computational chemistry for water-splitting electrocatalysis.
Chemical Society ReviewsElectrocatalytic water splitting driven by renewable electricity has attracted great interest in recent years for producing hydrogen with high-purity.
Licheng Miao +3 more
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Computational Organic Chemistry
ChemInform, 2003AbstractFor Abstract see ChemInform Abstract in Full Text.
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Computational chemistry at Janssen
Journal of Computer-Aided Molecular Design, 2016Computer-aided drug discovery activities at Janssen are carried out by scientists in the Computational Chemistry group of the Discovery Sciences organization. This perspective gives an overview of the organizational and operational structure, the science, internal and external collaborations, and the impact of the group on Drug Discovery at Janssen.
Tara Mirzadegan +2 more
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Utilizing high performance computing for chemistry: parallel computational chemistry
Physical Chemistry Chemical Physics, 2010Parallel hardware has become readily available to the computational chemistry research community. This perspective will review the current state of parallel computational chemistry software utilizing high-performance parallel computing platforms. Hardware and software trends and their effect on quantum chemistry methodologies, algorithms, and software ...
Karol Kowalski +9 more
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, 2020
The purpose of this descriptive case study was to develop pre-service chemistry teachers’ Technological Pedagogical Science Knowledge (TPASK) through novel computational chemistry modules.
J. Rodríguez-Becerra +6 more
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The purpose of this descriptive case study was to develop pre-service chemistry teachers’ Technological Pedagogical Science Knowledge (TPASK) through novel computational chemistry modules.
J. Rodríguez-Becerra +6 more
semanticscholar +1 more source
Recent advances of computational chemistry in organic solar cell research
, 2020The precise design of organic photovoltaic materials and the control of morphology in the active layer are crucial for achieving high-performance organic solar cells (OSCs).
Yongjie Cui +3 more
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