The solution to the challenge in "Time-Reversible Random Number Generators"...
Federico Ricci-Tersenghi arXiv:1305.1805Contributed by Dan GezelterReposted from The OpenScience Project with permissionWilliam G. Hoover (of the Nosé-Hoover Thermostat) and Carol G. Hoover issued a...
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Corrected small basis set Hartree-Fock method for large systems
Rebecca Sure and Stefan Grimme Journal of Computational Chemistry, early viewContributed by +Jan Jensen Steven Bachrach recently highlighted Kruse and Grimme's geometric counterpoise scheme (gCP) - an...
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The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?
Lipparini, F.; Egidi, F.; Cappelli, C.; Barone, V. J. Chem. Theor. Comput. 2013, 9, 1880Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionComputing the optical...
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Describing Noncovalent Interactions beyond the Common Approximations: How...
Řezáč, J.; Hobza, P. J. Chem. Theor. Comput., 2013, 9, 2151Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionThe gold standard in quantum chemistry is the...
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Unraveling the Enigmatic Mechanism of L‐Asparaginase II with QM/ QM Calculations
Diana S. Gesto, Nuno M. F. S. A. Cerqueira, Pedro A. Fernandes, and Maria J. Ramos J. Am. Chem. Soc. 2013, 135, 7146Contributed by Jonathan GoodmanThis paper discusses the hydrolysis of asparagineThe...
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Three interesting recent Angew. Chem. papers
Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionA note here on a few recent Angew. Chem. articles of interest to readers of this blog. The first is a comment...
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Molecularspace.org
J. Hachmann, C. Román-Salgado, K. Trepte, A. Gold-Parker, M.A. Blood-Forsythe, L.R. Seress, R. Olivares-Amaya, A. Aspuru-Guzik, The Harvard Clean Energy Project DatabaseContributed by +Jan JensenThe...
View ArticleAtomic-level simulations of current-voltage relationships in single-file ion...
M.Ø. Jensen; V. Jogini; M. P. Eastwood and D.E. Shaw. J.Gen. Physiol, 141: 619-632 (2013)Contributed by Ben CorryThere has been much discussion in these pages about papers assessing the accuracy of...
View ArticleWill molecular dynamics simulations of proteins ever reach equilibrium
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Enantioselective Thiourea-Catalyzed Intramolecular Cope-Type Hydroamination
Brown, A. R.; Uyeda, C.; Brotherton, C. A.; Jacobsen, E. N. J. Am. Chem. Soc. 2013, 135, 6747Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionJacobsen reports...
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Tunneling in the Bergman Cyclization
Greer, E. M.; Cosgriff, C. V.; Doubleday, C. J. Am. Chem. Soc. DOI: 10.1021/ja402445aContributed by Dean TantilloEdyta Greer and Christopher Cosgriff, in collaboration with Chuck Doubleday, have...
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Evaluation of Triplet Aromaticity by the Isomerization Stabilization Energy
Zhu, J.; An, K.; Schleyer, P. v. R. Org. Lett. 2013, 15, 2442Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionOne of the most widely recognized principles...
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Towards First Principles Calculation of Electron Impact Mass Spectra of...
Stefan Grimme Angew. Chem. Int. Ed. 2013, 52, 6306Contributed by +Jan JensenQuantum chemistry has contributed significantly to nearly all spectroscopic methods used in chemistry, but comparatively less...
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Nonamethylcyclopentyl Cation Rearrangement Mysteries Solved
Tantillo, D. J.; Schleyer, P. v. R. Org. Lett. 2013, 15, 1725Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionThe nine methyl groups of nonamethylcyclopentyl...
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The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is...
Matthew R. Lockett, Heiko Lange, Benjamin Breiten, Annie Heroux, Woody Sherman, Dmitrij Rappoport, Patricia O. Yau, Philip W. Snyder, and George M. Whitesides Angew. Chem. Int. Ed. 2013, 52,...
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A grossly warped nanographene and the consequences of multiple...
Kawasumi, K.; Zhang, Q.; Segawa, Y.; Scott, L. T.; Itami, K. Nat Chem 2013, advance online publicationContributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionScott...
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Synthesis, Structural Analysis, and Properties of [8]Circulenes
Feng, C.-N.; Kuo, M.-Y.; Wu, Y.-T. Angew. Chem. Int. Ed. 2013, 52, 7791Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionCirculenes are molecules where a...
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Crystal Structure Determination of the Nonclassical 2-Norbornyl Cation
Scholz, F.; Himmel, D.; Heinemann, F. W.; Schleyer, P. v. R.; Meyer, K.; Krossing, I. Science 2013, 341, 62Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionA...
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Are Bond Critical Points Really Critical for Hydrogen Bonding?
Lane, J. R.; Contreras-García, J.; Piquemal, J.-P.; Miller, B. J.; Kjaergaard, H. G. J. Chem. Theor. Comput. 2013, 9, 3263Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry...
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Exceptional Steric Congestion in an in,in-Bis(hydrosilane)
Zong, J.; Mague, J. T.; Pascal, R. A. J. Am. Chem. Soc. 2013, 135, 13235Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionWhat is the closest non-bonding H…H...
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