Editorial: Discovery of Novel Molecules for Corrosion Protection Using Computational Chemistry by Ime B. Obot, Eno E. Ebenso, Duy Q. Dao

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Electronic structure of open-shell transition metal complexes by Krämer, T

Subjects: “…Computational chemistry…”

Quantum chemical simulations of radical cation chemistry by Tan, JSJ

Subjects: “…Computational Chemistry…”

Electronic structure/function relationships in metal nanowires: components for molecular electronics by Georgiev, V

Subjects: “…Computational chemistry…”

Development of polarizable force fields and hybrid QM/MM methods for the study of reaction mechanisms by Webb, B

Subjects: “…Computational chemistry…”

The applications of artificial intelligence techniques in carcinogen chemistry by Priest, A

Subjects: “…Computational Chemistry…”

Persistence Diagrams to Visualise Damage to Biological Networks: Supplementary Dataset by Bailey, M H J, Wilson, M

Subjects: “…Computational chemistry…”

Computational insights into organic and organometallic catalysis by Zhang, X

Subjects: “…Computational Chemistry…”

Computational Chemistry : A Practical Guide for Applying Techniques to Real World Problems by 263074 Young, David

Trends and Outlook of Computational Chemistry and Microkinetic Modeling for Catalytic Synthesis of Methanol and DME by Jongmin Park, Hyo Seok Kim, Won Bo Lee, Myung-June Park

Subjects: “…computational chemistry…”
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Nanoinformatics: an emerging area of information technology at the intersection of bioinformatics, computational chemistry and nanobiotechnology by Fernando González-Nilo, Tomás Pérez-Acle, Sergio Guínez-Molinos, Daniela A Geraldo, Claudia Sandoval, Alejandro Yévenes, Leonardo S Santos, V. Felipe Laurie, Hegaly Mendoza, Raúl E Cachau

“…Thus, old and new bioinformatic and computational chemistry tools have been merged into a new sub-discipline: nanoinformatics. …”
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Enantioselective toxicity and mechanism of chiral fungicide penflufen based on experiments and computational chemistry by Shanshan Di, Zhiwei Wang, Tao Cang, Yunye Xie, Huiyu Zhao, Peipei Qi, Xiangyun Wang, Hao Xu, Xinquan Wang

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Bioinformatics and computational chemistry approaches to explore the mechanism of the anti-depressive effect of ligustilide by Kun Zhang, Chaoguo Zhang, Xiuli Teng, Ke Wang, Mingwei Chen

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Computational Chemistry and Non-noble Metal-catalyzed Cross-coupling Reaction Mechanisms by Jeremy N. Harvey, Andrea Daru

Subjects: “…computation chemistry…”
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Computational Chemistry for Elucidating Protein Function: Energetics and Dynamics of Myoglobin–Ligand Systems by David R. Nutt, Polina Banushkina, Markus Meuwly

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Hybrid-Parallel Formulation Of Fundamental Quantum-Chemical Algorithms by Grzegorz Mazur, Marcin Makowski, Dawid Kuna

Subjects: “…computational chemistry; parallelization…”
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The structural properties of DNA origami by Fowler, H

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Understanding small molecule conformations using statistical machine learning by Chan, LS

Subjects: “…Computational Chemistry…”

Computational studies of ligand binding to TRIM PHD-bromodomains by Lee, B

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Computational models of assembly, structure and damage to collagen IV networks by Bailey, MHJ

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