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Efficient prediction of reaction paths through molecular graph and reaction...
Yeonjoon Kim, Jin Woo Kim, Zeehyo Kim and Woo Youn Kim (2017)Highlighted by Jan JensenFigure 2 from the paper. Reproduced under the CC-BY licence.The paper presents an interesting approach to...
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Antiaromatic compounds stabilized by benzenoid fusion
Konishi, A.; Okada, Y.; Nakano, M.; Sugisaki, K.; Sato, K.; Takui, T.; Yasuda, M., "Synthesis and Characterization of Dibenzo[a,f]pentalene: Harmonization of the Antiaromatic and Singlet Biradical...
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Isotope-Controlled Selectivity by Quantum Tunneling: Hydrogen Migration...
Nandi, A.; Gerbig, D.; Schreiner, P. R.; Borden, W. T.; Kozuch, S., J. Am. Chem. Soc. 2017, 139, 9097-9099Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionI...
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Rational Density Functional Selection Using Game Theory
Suzanne McAnanama-Brereton and Mark P. Waller (2018)Highlighted by Jan JensenCopyright 2018 American Chemical SocietyThis paper describes a method for finding the optimum combination of DFT functional...
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Fully Automated Quantum-Chemistry-Based Computation of Spin–Spin-Coupled...
Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F., Angew. Chem. Int. Ed. 2017, 56, 14763-14769Contributed by Steven BacharachReposted from Computational...
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Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone...
Escorihuela, J.; Das, A.; Looijen, W. J. E.; van Delft, F. L.; Aquino, A. J. A.; Lischka, H.; Zuilhof, H., J. Org. Chem. 2018, 83, 244Contributed by Steven BacharachReposted from Computational Organic...
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Automated Transition State Theory Calculations for High-Throughput Kinetics
Pierre L. Bhoorasingh, Belinda L. Slakman, Fariba Seyedzadeh Khanshan, Jason Y. Cain, and Richard H. West (2017)Highlighted by Jan JensenFigure 1 from Bhoorasingh et al. J. Phys. Chem. A 2017, 121,...
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Comprehensive theoretical study of all 1812 C60 isomers
Sure, R.; Hansen, A.; Schwerdtfeger, P.; Grimme, S., Phys. Chem. Chem. Phys. 2017, 19, 14296Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionThe Grimme group...
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DeePCG: A Deep Neutral Network Molecular Force Field
DeePCG: constructing coarse-grained models via deep neural networks. L Zhang, J Han, H Wang, R Car, Weinan E. arXiv:1802.08549v2 [physics.chem-ph]Contributed by Jesper MadsenThe idea of “learning” a...
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Beyond optical rotation: what’s left is not always right in total synthesis
Joyce, L. A.; Nawrat, C. C.; Sherer, E. C.; Biba, M.; Brunskill, A.; Martin, G. E.; Cohen, R. D.; Davies, I. W., Chem. Sci. 2018, 9, 415Contributed by Steven BacharachReposted from Computational...
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Planning chemical syntheses with deep neural networks and symbolic AI
Marwin H. S. Segler, Mike Preuss, Mark P. Waller (2018)Highlighted by Jan JensenFigure 1 from the paper. Copyright 2018 Springer NatureThe paper uses a Monte Carlo tree search (MCTS) algorithm (also...
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A Quintuple [6]Helicene with a Corannulene Core as a C5-Symmetric...
Kato, K.; Segawa, Y.; Scott, L. T.; Itami, K., Angew. Chem. Int. Ed. 2018, 57, 1337-1341Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionCorannulene 1 is an...
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The Molecular Structure of gauche-1,3-Butadiene: Experimental Establishment...
Baraban, J. H.; Martin-Drumel, M.-A.; Changala, P. B.; Eibenberger, S.; Nava, M.; Patterson, D.; Stanton, J. F.; Ellison, G. B.; McCarthy, M. C., Angew. Chem. Int. Ed. 2018, 57, 1821-1825Contributed by...
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Hunting for organic molecules with artificial intelligence: Molecules...
Masato Sumita, Xiufeng Yang, Shinsuke Ishihara, Ryo Tamura, and Koji Tsuda (2018)Highlighted by Jan JensenFigure 1 from the paper. Reproduced under the CC-BY-NC-ND licenseSumita and co-workers combine...
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MD studies of simple pericyclic reactions
Mackey, J. L.; Yang, Z.; Houk, K. N., "Dynamically concerted and stepwise trajectories of the Cope rearrangement of 1,5-hexadiene."Chem. Phys. Lett. 2017, 683, 253-257Yang, Z.; Zou, L.; Yu, Y.; Liu,...
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An Exceptionally Close, Non-Bonded Hydrogen–Hydrogen Contact with Strong...
Xiao, Y.; Mague, J. T.; Pascal, R. A., Angew. Chem. Int. Ed. 2018, 57, 2244-2247Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionThe competition for finding...
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Reliable and Performant Identification of Low-Energy Conformers in the Gas...
Anna Theresa Cavasin, Alexander Hillisch, Felix Uellendahl, Sebastian Schneckener, and Andreas H. Göller (2018)Highlighted by Jan JensenCopyright 2018 American Chemical SocietyIn my opinion the most...
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Intramolecular London Dispersion Interaction Effects on Gas-Phase and...
Fokin, A. A.; Zhuk, T. S.; Blomeyer, S.; Pérez, C.; Chernish, L. V.; Pashenko, A. E.; Antony, J.; Vishnevskiy, Y. V.; Berger, R. J. F.; Grimme, S.; Logemann, C.; Schnell, M.; Mitzel, N. W.; Schreiner,...
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Triplet-Tuning: A Novel Non-Empirical Construction Scheme of Exchange...
Zhou Lin and Troy Van Voorhis (2018)Highlighted by Jan JensenThe absolute error of the optical band gap computed with the CC-PVDZ basis setThe difference between the lowest triplet and singlet energy...
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Longest C–C Single Bond among Neutral Hydrocarbons with a Bond Length beyond...
Ishigaki, Y.; Shimajiri, T.; Takeda, T.; Katoono, R.; Suzuki, T., Chem 2018, 4, 795-806Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionThis is a third post...
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