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Benchmarking density-functional theory calculations of NMR shielding...
Andrew M. Teale, Ola B. Lutnæs, Trygve Helgaker, David J. Tozer, and Jürgen Gauss Journal of Chemical Physics 2013, 138, 024111Contributed by +Jan Jensen source CCThe H-N HSQC spectrum of protein...
View ArticleAn isomeric reaction benchmark set to test if the performance of...
T. Schwabe, Phys. Chem. Chem. Phys., 2014,16, 14559.Contributed by Martin Korth.It's an open question: Can more parameters efficiently replace knowledge about the underlying physical behaviour? Some...
View ArticleFirst Principles View on Chemical Compound Space: Gaining Rigorous Atomistic...
O. Anatole vonLilienfeld, Int. J. Quantum Chem. 2013, 113, 1676–1689.DOI: 10.1002/qua.24375Contributed by Johannes Hachmann In this tutorial review, von Lilienfeld gives an insightful overview of his...
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Water–Water and Water–Solute Interactions in Microsolvated Organic Complexes
Pérez, C.; Neill, J. L.; Muckle, M. T.; Zaleski, D. P.; Peña, I.; Lopez, J. C.; Alonso, J. L.; Pate, B. H. Angew. Chem. Int. Ed. 2015, 54, 979-982Contributed by Steven Bachrach.Reposted from...
View ArticleSelected publications of Stefan Grimme, Leipniz price winner 2015
Yesterday, Stefan Grimme received a Leipniz price, which is awarded by the German Research Foundation DFG every year to ten outstanding German scientists across all(!) fields and including a research...
View ArticleLarge-scale virtual high-throughput screening for the identification of new...
Tamara Husch, Nusret Duygu Yilmazer, Andrea Balducci and Martin Korth, Phys. Chem. Chem. Phys., 2015,17, 3394-3401Contributed by Tobias SchwabeIf you are among those who (like me) follow from time to...
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Reinvestigation of the Stereochemistry of the C-Glycosidic Ellagitannins,...
Matsuo, Y.; Wakamatsu, H.; Omar, M.; Tanaka, T. Org. Lett. 2014, 17, 46-49Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionVescalagin 1 and castalagin 2 are...
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A Case Study of the Mechanism of Alcohol-Mediated Morita Baylis- Hillman...
R. Erik Plata, and Daniel A. Singleton Journal of the American Chemical Society 2015, ASAP.Contributed by +Jan JensenThis excellent and unusually well-written paper has already been discussed quite a...
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Thermodynamic Evaluation of Aromatic CH/π Interactions and Rotational Entropy...
Pérez-Estrada, S.; Rodrı́guez-Molina, B.; Xiao, L.; Santillan, R.; Jiménez-Osés, G.; Houk, K. N.; Garcia-Garibay, M. A. J. Am. Chem. Soc. 2015, 137, 2175Contributed by Steven Bachrach.Reposted from...
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The Nucleoside Uridine Isolated in the Gas Phase
Peña, I.; Cabezas, C.; Alonso, J. L. Angew. Chem. Int. Ed. 2015, 54, 2991-2994Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionTo advance our understanding of...
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The Fluorenyl Cation
Costa, P.; Trosien, I.; Fernandez-Oliva, M.; Sanchez-Garcia, E.; Sander, W. Angew. Chem. Int. Ed. 2015, 54, 2656-2660Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with...
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Electron-Driven Proton Transfer Along H2O Wires Enables Photorelaxation of...
More than just shifting state energies, polar solvents may actively participate in the photochemistry of excited molecules Szabla, R.; Šponer, J.; Góra, R. W. J. Phys. Chem. Lett. 2015, 6,...
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Big Data Meets Quantum Chemistry Approximations: The ∆-Machine Learning Approach
Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias Rupp, and O. Anatole von Lilienfeld Journal of Chemical Theory and Computation 2015, ASAP (arXiv)Contributed by +Jan Jensen Figure 1. Two hypothetical...
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Uthrene, a radically new molecule?
Melle-Franco, M. "Uthrene, a radically new molecule?,"Chem. Commun. 2015, 51, 5387-5390Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionUthrene 1 is the...
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Using dispersion-corrected density functional theory to understand...
Antony, J.; Sure, R.; Grimme, S. Chem. Commun. 2015, 51, 1764-1774Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionGrimme and coworkers have a featured...
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Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster...
Dimitrios G. Liakos, Manuel Sparta, Manoj K. Kesharwani, Jan M. L. Martin, and Frank Neese J. Chem. Theory Comput. 2015, 11, 1525−1539Contributed by +Jan JensenReprinted with permission from J. Chem....
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Charge-Enhanced Acidity and Catalyst Activation
Samet, M.; Buhle, J.; Zhou, Y.; Kass, S. R. J. Am. Chem. Soc. 2015, 137, 4678-4680 Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionKass and coworkers looked...
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Ring Planarity Problem of 2-Oxazoline Revisited Using Microwave Spectroscopy...
Samdal, S.; Møllendal, H.; Reine, S.; Guillemin, J.-C. J. Phys. Chem. A 2015, 119, 4875–4884Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionA recent...
View ArticleA Practicable Real-Space Measure and Visualization of Static...
Grimme, S. and Hansen, A., Angew Chem Int Edit, (2015)Contributed by Tobias SchwabeThe question of how to deal with multireference (MR) cases in DFT has a longstanding history. Of course, the exact...
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Accurately Modeling Nanosecond Protein Dynamics Requires at least...
Gregory R. Bowman Journal of Computational Chemistry 2015Contributed by +Jan JensenThis papers compares computed and experimental order parameters for two proteins, ubiquitin and RNase H, computed...
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