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Monte Carlo Free Ligand Diffusion with Markov State Model Analysis and...
Takahashi, Ryoji, Víctor A. Gil, and Victor Guallar Journal of Chemical Theory and Computation 2014, 10, 282−288.Contributed by +Jan JensenThis study uses Monte Carlo (MC) sampling, and a Markov state...
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Phase Transition of [2,2]-Paracyclophane – An End to an Apparently Endless Story
Wolf, H.; Leusser, D.; Jørgensen, M. R. V.; Herbst-Irmer, R.; Chen, Y.-S.; Scheidt, E.-W.; Scherer, W.; Iversen, B. B.; Stalke, D. Chem. Eur. J. 2014, 20, 7048–7053Contributed by Steven...
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Confidence limits, error bars and method comparison in molecular modeling....
Anthony Nicholls Journal of Computer-Aided Molecular Design 2014 (Open Access)Contributed by +Jan JensenAlmost every computed number we report has an uncertainty and ...... without an assessment of...
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Gas-Phase Structure Determination of Dihydroxycarbene, One of the Smallest...
Womack, C. C.; Crabtree, K. N.; McCaslin, L.; Martinez, O.; Field, R. W.; Stanton, J. F.; McCarthy, M. C. Angew. Chem. Int. Ed. 2014, 53, 4089Contributed by Steven Bachrach.Reposted from Computational...
View ArticleCoherence penalty functional: A simple method for adding decoherence in...
A. V. Akimov, R. Long and O. V. Prezhdo, J. Chem. Phys. 140, 194107 (2014)Contributed by David BowlerReposted from Atomistic Computer Simulations with permissionAs I discussed in my last blog post,...
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Hydrogen Bonding Switches the Spin State of Diphenylcarbene from Triplet to...
Costa, P.; Sander, W. Angew. Chem. Int. Ed. 2014, 53, 5122-5125Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionCarbenes remain an active area of interest for...
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Total synthesis and isolation of citrinalin and cyclopiamine congeners
Mercado-Marin, E. V.; Garcia-Reynaga, P.; Romminger, S.; Pimenta, E. F.; Romney, D. K.; Lodewyk, M. W.; Williams, D. E.; Andersen, R. J.; Miller, S. J.; Tantillo, D. J.; Berlinck, R. G. S.; Sarpong, R....
View ArticleBand offsets of lattice-matched semiconductor heterojunctions through hybrid...
Karim Steiner, Wei Chen, and Alfredo Pasquarello Phys. Rev. B 89, 205309 Contributed by David BowlerReposted from Atomistic Computer Simulations with permissionFixing the well-known problems with DFT...
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Synthesis, Characterization, and Properties of [4]Cyclo-2,7-pyrenylene:...
Iwamoto, T.; Kayahara, E.; Yasuda, N.; Suzuki, T.; Yamago, S. Angew. Chem. Int. Ed. 2014, 53, 6430-6434Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with...
View ArticleError Estimates for Solid-State Density-Functional Theory Predictions: An...
K. Lejaeghere, V. Van Speybroeck, G. Van Oost & S. Cottenier Critical Reviews in Solid State and Materials Sciences 2014, 39, 1-24Contributed by David BowlerReposted from Atomistic Computer...
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Dearomatization-Induced Transannular Cyclization: Synthesis of...
Fukazawa, A.; Oshima, H.; Shimizu, S.; Kobayashi, N.; Yamaguchi, S. J. Am. Chem. Soc. 2014, 136, 8738-8745Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with...
View ArticleLocal hyperdynamics
Soo Young Kim, Danny Perez and Arthur F. Voter J. Chem. Phys. 139, 144110 (2013)Contributed by David BowlerReposted from Atomistic Computer Simulations with permissionOne of the key desires in...
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Protein structure prediction from sequence variation
Debora S. Marks, Thomas A. Hopf and Chris Sander Nature Biotechnology 2012, 30, 1072Contributed by +Jan JensenCorrelated mutations carry information about distance relationships in protein...
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A two-coordinate boron cation featuring C–B+–C bonding
Shoji, Y.; Tanaka, N.; Mikami, K.; Uchiyama, M.; Fukushima, T. Nat. Chem. 2014, 6, 498-503Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionThis paper is a...
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Ultrafast X-ray Auger probing of photoexcited molecular dynamics
McFarland, B. K.; Farrell, J. P.; Miyabe, S.; Tarantelli, F.; Aguilar, A.; Berrah, N.; Bostedt, C.; Bozek, J. D.; Bucksbaum, P. H.; Castagna, J. C.; Coffee, R. N.; Cryan, J. P.; Fang, L.; Feifel, R.;...
View ArticleIonic materials and van der Waals
Bučko, Tomáš, Sébastien Lebègue, Jürgen Hafner, and János G. Ángyán. "Improved density dependent correction for the description of London dispersion forces."Journal of Chemical Theory and Computation...
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Torquoselective Ring Opening of Fused Cyclobutenamides: Evidence for a...
Wang, X.-N.; Krenske, E. H.; Johnston, R. C.; Houk, K. N.; Hsung, R. P. J. Am. Chem. Soc. 2014, 136, 9802-9805Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with...
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Covalent Hypercoordination: Can Carbon Bind Five Methyl Ligands?
McKee, W. C.; Agarwal, J.; Schaefer, H. F.; Schleyer, P. v. R. Angew. Chem. Int. Ed. 2014, 53, 7875-7878Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with...
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Interactive Chemical Reactivity Exploration
Moritz P. Haag, Alain C. Vaucher, Maël Bosson, Stéphane Redon, Markus Reiher arXiv:1405.4036 [physics.chem-ph]Contributed by +Jan JensenFigure 12 from the paper"... it is still a major task to explore...
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8π-Electron Tautomeric Benziphthalocyanine: A Functional Near-Infrared Dye...
Toriumi, N.; Muranaka, A.; Hirano, K.; Yoshida, K.; Hashizume, D.; Uchiyama, M. Angew. Chem. Int. Ed. 2014, 53, 7814-7818Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry...
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