Literature DB >> 29105929

Computational Chemistry: The Fate of Current Methods and Future Challenges.

Stefan Grimme1, Peter R Schreiner2.   

Abstract

"Where do we go from here?" is the underlying question regarding the future (perhaps foreseeable) developments in computational chemistry. Although this young discipline has already permeated practically all of chemistry, it is likely to become even more powerful with the rapid development of computational hard- and software.
© 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords:  chemoinformatics; density functional theory; entropy; nuclear dynamics; wavefunction theory

Year:  2017        PMID： 29105929     DOI： 10.1002/anie.201709943

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN： 1433-7851            Impact factor:   15.336


  16 in total

1.  Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods.

Authors:  Anna-Sophia Hehn; Beliz Sertcan; Fabian Belleflamme; Sergey K Chulkov; Matthew B Watkins; Jürg Hutter
Journal:  J Chem Theory Comput       Date:  2022-06-27       Impact factor: 6.578

2.  QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization.

Authors:  Masato Sumita; Kei Terayama; Ryo Tamura; Koji Tsuda
Journal:  J Chem Inf Model       Date:  2022-09-08       Impact factor: 6.162

Review 3.  Systems protobiology: origin of life in lipid catalytic networks.

Authors:  Doron Lancet; Raphael Zidovetzki; Omer Markovitch
Journal:  J R Soc Interface       Date:  2018-07       Impact factor: 4.118

4.  Data Science Meets Physical Organic Chemistry.

Authors:  Jennifer M Crawford; Cian Kingston; F Dean Toste; Matthew S Sigman
Journal:  Acc Chem Res       Date:  2021-08-05       Impact factor: 24.466

5.  High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra.

Authors:  Erandika Karunaratne; Dennis W Hill; Philipp Pracht; José A Gascón; Stefan Grimme; David F Grant
Journal:  Anal Chem       Date:  2021-07-21       Impact factor: 8.008

6.  Ligand and Structure-Based In Silico Determination of the Most Promising SARS-CoV-2 nsp16-nsp10 2'-o-Methyltransferase Complex Inhibitors among 3009 FDA Approved Drugs.

Authors:  Ibrahim H Eissa; Mohamed S Alesawy; Abdulrahman M Saleh; Eslam B Elkaeed; Bshra A Alsfouk; Abdul-Aziz M M El-Attar; Ahmed M Metwaly
Journal:  Molecules       Date:  2022-03-31       Impact factor: 4.411

7.  Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening.

Authors:  Rafaela Gladysz; Fabio Mendes Dos Santos; Wilfried Langenaeker; Gert Thijs; Koen Augustyns; Hans De Winter
Journal:  J Cheminform       Date:  2018-03-07       Impact factor: 5.514

8.  Calculation of absolute molecular entropies and heat capacities made simple.

Authors:  Philipp Pracht; Stefan Grimme
Journal:  Chem Sci       Date:  2021-03-25       Impact factor: 9.825

Review 9.  Computational Tools to Rationalize and Predict the Self-Assembly Behavior of Supramolecular Gels.

Authors:  Ruben Van Lommel; Wim M De Borggraeve; Frank De Proft; Mercedes Alonso
Journal:  Gels       Date:  2021-07-09

10.  Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems.

Authors:  Sebastian Spicher; Stefan Grimme
Journal:  Angew Chem Int Ed Engl       Date:  2020-05-18       Impact factor: 16.823
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