Computational organic chemistry [PDF]
, 2013 This review summarizes advances made in the field of computational organic chemistry in 2012, focussing on the following topics: (1) organic structure and bonding, (2) organocatalytic mechanisms, (3) computational structural elucidation, (4) dynamic ...
Jackson, K +5 more
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Proceedings of the 9th Electronic Computational Chemistry Conference [PDF]
, 2004 It is our privilege to introduce this special issue of the International Journal of Molecular Sciences, which presents the Proceedings of the 9th Electronic Computational Chemistry Conference (ECCC9).[...
Robert Topper, Olga Dmitrenko
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Computational chemistry and the study and design of catalysts [PDF]
, 2021 Several theoretical and computational chemistry works may yield results that prove useful for a better understanding of phenomena relevant to green chemistry, or may specifically focus on addressing green chemistry issues.
Dell'Angelo, David +2 more
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The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age [PDF]
, 2011 Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules.
Echenique P +36 more
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Teaching FAIR in Computational Chemistry: Managing and publishing data using the twin tools of Compute Portals and Repositories. [PDF]
, 2022 The history of the development of two tools for managing research resources and the data produced from them is summarised. These tools are a portal or electronic laboratory notebook for computational chemistry interfaced in one direction to a high ...
Henry, Rzepa
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Algorithm development in computational chemistry [PDF]
, 2011 This thesis presents algorithm development in computational chemistry, and applies new computer science concepts to voltammetric simulation. To begin, this thesis discusses why algorithm development is necessary, and inherent problems found in commercial
Cutress, Ian J.
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Advances in understanding the phosphate binding in soil: A Computational Chemistry perspective [PDF]
, 2022 Phosphorus (P) is an indispensable element to all forms of life and its efficient use in fertilizers is one of the conditions for food security. The efficiency of P fertilizers is affected by P mobilization and P fixation, both depending on the P binding
Oliver, Kühn +2 more
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Symmetry in Quantum and Computational Chemistry [PDF]
, 2020 Symmetry is a paradigm of quantum and computational chemistry (Figure 1) [...
Alexander S. Novikov
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Computational screening of chemical properties of molecule based on DFT Homo & Lumo through python tool. [PDF]
, 2023 Computational chemistry software designed to compute the chemical properties of compounds falls under the category of dry research. The computational calculation of chemicals is a broad term.
Muhammad, Aziz
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The Chemistry of Branched Condensed Phosphates [PDF]
, 2021 Our manuscript explores the uncharted territory of the linear branched ultraphosphates by developing and combining synthesis, purification, analysis, and computational approaches.
Andreas, Mayer +9 more
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