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Computational and Experimental Investigations of the Formal Dyotropic...
Pham, H. V.; Karns, A. S.; Vanderwal, C. D.; Houk, K. N. J. Am. Chem. Soc. 2015,137, 6956-6964Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionHouk and...
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Inverted Carbon Geometries: Challenges to Experiment and Theory
Bremer, M.; Untenecker, H.; Gunchenko, P. A.; Fokin, A. A.; Schreiner, P. R. J. Org. Chem. 2015, 80, 6520–6524Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with...
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On the tunneling instability of a hypercoordinated carbocation
Kozuch, S. Phys. Chem. Chem. Phys. 2015, 17, 16688-16691Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionLast year I wrote a post on the possibility of a...
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Simulations of Chemical Reactions with the Frozen Domain Formulation of the...
Hiroya Nakata, Dmitri G. Fedorov, Takeshi Nagata, Kazuo Kitaura, and Shinichiro Nakamura. Journal of Chemical Theory and Computation 2015, 11, 3053−3064Contributed by +Jan JensenReprinted (adapted)...
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Benzene-Fused Azacorannulene Bearing an Internal Nitrogen Atom
Ito, S.; Tokimaru, Y.; Nozaki, K. Angew. Chem. Int. Ed. 2015, 54, 7256-7260Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionA heterosubstituted corranulene...
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A Molecular Nanotube with Three-Dimensional π-Conjugation
Neuhaus, P.; Cnossen, A.; Gong, J. Q.; Herz, L. M.; Anderson, H. L. Angew. Chem. Int. Ed. 2015, 54, 7344-7348Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with...
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Domino Tunneling
Schreiner, P. R.; Wagner, J. P.; Reisenauer, H. P.; Gerbig, D.; Ley, D.; Sarka, J.; Császár, A. G.; Vaughn, A.; Allen, W. D. J. Am. Chem. Soc. 2015, 137, 7828-7834Contributed by Steven...
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Can Density Cumulant Functional Theory Describe Static Correlation Effects?
Mullinax, J. W.; Sokolov, A. Y.; Schaefer, H. F. J. Chem. Theor. Comput. 2015, 11, 2487-2495 Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionI want to update...
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Four Decades of the Chemistry of Planar Hypercoordinate Compounds
Yang, L.-M.; Ganz, E.; Chen, Z.; Wang, Z.-X.; Schleyer, P. v. R. Angew. Chem. Int. Ed. 2015, 54, 9468-9501Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with...
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AFNMR: automated fragmentation quantum mechanical calculation of NMR chemical...
Jason Swails, Tong Zhu, Xiao He, David A. Case J Biomol NMR 2015Contributed by Jan JensenXiao He and co-workers have in the last few years been working on a fragmentation methodology for computing NMR...
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Convex and Concave Encapsulation of Multiple Potassium Ions by Sumanenyl Anions
Spisak, S. N.; Wei, Z.; O’Neil, N. J.; Rogachev, A. Y.; Amaya, T.; Hirao, T.; Petrukhina, M. A. J. Am. Chem. Soc. 2015, 137, 9768-9771Contributed by Steven Bachrach.Reposted from Computational Organic...
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Formation of Ground State Triplet Diradicals from Annulated Rosarin...
Fukuzumi, S.; Ohkubo, K.; Ishida, M.; Preihs, C.; Chen, B.; Borden, W. T.; Kim, D.; Sessler, J. L. J. Am. Chem. Soc. 2015, 137, 9780-9783Contributed by Steven Bachrach.Reposted from Computational...
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Experimental Protein Structure Verification by Scoring with a Single,...
Joseph M. Courtney, Qing Ye, Anna E. Nesbitt, Ming Tang, Marcus D. Tuttle, Eric D. Watt, Kristin M. Nuzzio, Lindsay J. Sperling, Gemma Comellas, Joseph R. Peterson, James H. Morrissey, and Chad M....
View ArticleThe accuracy of semi-local functionals
Contributed by David BowlerReposted from Atomistic Computer Simulations with permissionThe great strength of density functional theory (DFT) in its purest form is that the energy only depends on the...
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Mechanism of the Intramolecular Hexadehydro-Diels–Alder Reaction
Marell, D. J.; Furan, L. R.; Woods, B. P.; Lei, X.; Bendelsmith, A. J.; Cramer, C. J.; Hoye, T. R.; Kuwata, K. T. J. Org. Chem. 2015 ASAPContributed by Steven Bachrach.Reposted from Computational...
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Benchmarking Continuum Solvent Models for Keto–Enol Tautomerizations
McCann, B. W.; McFarland, S.; Acevedo, O. J. Phys. Chem. A 2015, 119, 8724-8733Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionThe keto-enol tautomerization...
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Unusual H-Bond Topology and Bifurcated H-bonds in the 2-Fluoroethanol Trimer
Thomas, J.; Liu, X.; Jäger, W.; Xu, Y. Angew. Chem. Int. Ed. 2015, 54, 11711-11715 Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionHere is another fine...
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Stochastic Multiconfigurational Self-Consistent Field Theory
Robert E. Thomas, Qiming Sun, Ali Alavi, & George H. Booth, (2015) DOI: 10.1021/acs.jctc.5b00917Contributed by Jan JensenThe multiconfigurational self-consistent field (MCSCF), especially complete...
View ArticleA Local Variant of the Conductor-Like Screening Model for Fragment-Based...
Albrecht Goez and Johannes Neugebauer J. Chem. Theory Comput., Article ASAP, DOI: 10.1021/acs.jctc.5b00832Contributed by Christoph Jacob Fragment-based methods nowadays make it possible to perform...
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Switching between Aromatic and Antiaromatic 1,3-Phenylene-Strapped [26]- and...
Sung, Y. M.; Oh, J.; Kim, W.; Mori, H.; Osuka, A.; Kim, D. J. Am. Chem. Soc. 2015, 137, 11856Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionWhat is the...
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