Clik here to view.
Dehydro-Diels-Alder Reactions
Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionI have been delinquent in writing about the dehydro-Diels-Alder reactions, but really can’t put it off any...
View ArticleClik here to view.
Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes
Chetan Rupakheti, Rachael Al-Saadon, Yuqi Zhang, Aaron M. Virshup, Peng Zhang, Weitao Yang, and David N. Beratan (2016)Contributed by Jan JensenThis paper uses the property-optimizing ACSESS...
View ArticleClik here to view.
A Total Synthesis of Paeoveitol
Xu, L.; Liu, F.; Xu, L.-W.; Gao, Z.; Zhao, Y.-M. Org. Lett. 2016, ASAPContributed by Steven BacharachReposted from Computational Organic Chemistry with permissionXu, Liu, Xu, Gao, and Zhao report a...
View ArticleEffect of Complex-Valued Optimal Orbitals on Atomization Energies with the...
Susi Lehtola, Elvar Ö. Jónsson, and Hannes Jónsson J. Chem. Theory Comput. in press (2016)Contributed by David BowlerReposted from Atomistic Computer Simulations with permissionOne of the biggest...
View ArticleClik here to view.
Ab Initio Calculation of Rate Constants for Molecule–Surface Reactions with...
GiovanniMaria Piccini, Maristella Alessio, and Joachim Sauer (2016)Contributed by Jan JensenPiccini et al. reproduce experimental rate constants for the reactions of methanol with ethene, propene, and...
View ArticleClik here to view.
Dynamically Complex [6+4] and [4+2] Cycloadditions in the Biosynthesis of...
Patel, A; Chen, Z. Yang, Z; Gutierrez, O.; Liu, H.-W.; Houk, K. N.; Singleton, D. A. J. Amer. Chem. Soc. 2016,138, 3631-3634Contributed by Steven BacharachReposted from Computational Organic Chemistry...
View ArticleClik here to view.
Redox-Dependent Transformation of a Hydrazinobuckybowl between Curved and...
Higashibayashi, S.; Pandit, P.; Haruki, R.; Adachi, S.-I.; Kumai, R. Angew. Chem. Int. Ed. 2016, 55, 10830-10834Contributed by Steven BacharachReposted from Computational Organic Chemistry with...
View ArticleClik here to view.
Enediyne Cyclization on Au(111)
de Oteyza, D. G.; Paz, A. P.; Chen, Y.-C.; Pedramrazi, Z.; Riss, A.; Wickenburg, S.; Tsai, H.-Z.; Fischer, F. R.; Crommei, M. F.; Rubio, A. J. Amer. Chem. Soc. 2016, 138, 10963–10967Contributed by...
View ArticleClik here to view.
Polytriangulane
Allen, W. D.; Quanz, H.; Schreiner, P. R. J. Chem. Theory Comput. 2016, 12, 4707–4716Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionCyclopropyl rings can be...
View ArticleClik here to view.
Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural...
Lin Shen, Jingheng Wu, and Weitao Yang (2016)Contributed by Jan JensenThere has been a lot of work on estimating high level energies from low level energies, most of which have focussed some kind of...
View ArticleClik here to view.
Expanding DP4: application to drug compounds and automation
Ermanis, K.; Parkes, K. E. B.; Agback, T.; Goodman, J. M. Org. Biomol. Chem., 2016, 14, 3943-3949Contributed by Steven BacharachReposted from Computational Organic Chemistry with...
View ArticleClik here to view.
More examples of structure determination with computed NMR chemical shifts
Nguyen, Q. N. N.; Tantillo, D. J. “Using quantum chemical computations of NMR chemical shifts to assign relative configurations of terpenes from an engineered Streptomyces host,” J. Antibiotics 2016,...
View ArticleClik here to view.
Automatic chemical design using a data-driven continuous representation of...
Rafael Gómez-Bombarelli, David Duvenaud, José Miguel Hernández-Lobato, Jorge Aguilera-Iparraguirre, Timothy D. Hirzel, Ryan P. Adams, and Alán Aspuru-Guzik (2016)Contributed by Jan JensenChemical space...
View ArticleClik here to view.
Calculation of NMR Spin–Spin Coupling Constants in Strychnine
Helgaker, T.; Jaszuński, M.; Świder, P. J. Org. Chem. 2016Contributed by Steven BachrachReposted from Computational Organic Chemistry with permissionHelgaker, Jaszunski, and Swider1 have examined the...
View ArticleClik here to view.
ANI-1: An extensible neural network potential with DFT accuracy at force...
Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg (2016)Contributed by Jan JensenThis paper basically presents a neural network force field, which the authors call a neural network potential (NNP)....
View ArticleClik here to view.
Evidence of a Nitrene Tunneling Reaction: Spontaneous Rearrangement of...
Nunes, C. M.; Knezz, S. N.; Reva, I.; Fausto, R.; McMahon, R. J., J. Am. Chem. Soc. 2016, 138, 15287-15290Contributed by Steven BachrachReposted from Computational Organic Chemistry with...
View ArticleClik here to view.
Ultra-fast computation of electronic spectra for large systems by...
Stefan Grimme and Christoph Bannwarth (2016)Contributed by Jan JensenGrimme and Bannwarth presents the xTB method, a modified DFTB2 (SCC-DFTB) method combined with Grimme's simplified Tamm-Dancoff...
View ArticleClik here to view.
A Thermally Populated, Perpendicularly Twisted Alkene Triplet Diradical
Wentrup, C.; Regimbald-Krnel, M. J.; Müller, D.; Comba, P., Angew. Chem. Int. Ed. 2016, 55, 14600-1460Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionWentrup...
View ArticleClik here to view.
Acetyl-CoA carboxylase inhibition by ND-630 reduces hepatic steatosis,...
Harriman, G., Greenwood, J., Bhat, S., Huang, X., Wang, R., Paul, D., Tong, L., Saha, A.K., Westlin, W.F., Kapeller, R. and Harwood, H.J., (2016)Contributed by Jan JensenThis paper describes the...
View ArticleClik here to view.
Crystal Structure Determination of the Pentagonal-Pyramidal Hexamethylbenzene...
Malischewski, M.; Seppelt, K., Angew. Chem. Int. Ed. 2017, 56, 368-370Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionHypercoordinated carbon has fascinated...
View Article