Popular Highlights of 2012
Computational Chemistry Highlights received nearly 21,000 pageviews in 2012.A total of 62 highlights were published in 2012 and the five most viewed highlights are1. Chemical Networks (Triple Header!)...
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Extreme oxatriquinanes and a record C–O bond length
Gunbas, G.; Hafezi, N.; Sheppard, W. L.; Olmstead, M. M.; Stoyanova, I. V.; Tham, F. S.; Meyer, M. P.; Mascal, M. Nat. Chem. 2012, 4, 1018Contributed by Steven Bachrach.Reposted from Computational...
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Graphene-derived nanorings of electronic power
P. V. Avramov, D. G. Fedorov, P. B. Sorokin, S. Sakai, S. Entani, M. Ohtomo, Y. Matsumoto, H. Naramoto, J. Phys. Chem. Lett. 3 (2012) 2003-2008It is well know that a benzene molecule is highly...
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FixSol solvation model and FIXPVA2 tessellation scheme
Nandun M. Thellamurege and Hui Li Journal of Chemical Physics 2012 137, 246101 (Paywall)Contributed by Jan H. JensenThis paper introduces a variant of the conductor like polarizable continuum model...
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A geometrical correction for the inter- and intra-molecular basis set...
Kruse, H.; Grimme, S. J. Chem. Phys 2012, 136, 154101Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionBasis set superposition error plagues all practical...
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Synthesis, Characterization, and Computational Studies of Cycloparaphenylene...
Xia, J.; Golder, M. R.; Foster, M. E.; Wong, B. M.; Jasti, R. J. Am. Chem. Soc. 2012, 134, 19709Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionNanotubes are...
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Bowl-Shaped Fragments of C70 or Higher Fullerenes: Synthesis, Structural...
Wu, T.-C.; Chen, M.-K.; Lee, Y.-W.; Kuo, M.-Y.; Wu, Y.-T. Angew. Chem. Int. Ed. 2013, 52, 1289-1293Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionI have...
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Supramolecular Binding Thermodynamics by Dispersion-Corrected Density...
Stefan Grimme Chemistry A European Journal 2012, 18, 9955 (Paywall)Contributed by +Jan JensenComputing accurate binding free energies is a fundamental challenge to molecular modeling. I recently...
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Using Orbital Symmetry to Minimize Charge Recombination in Dye-Sensitized...
Maggio, E., Martsinovich, N. and Troisi, A. (2013), Angew. Chem. Int. Ed., 52: 973–975.Contributed by Gemma Solomon Orbital symmetry can be used in dye design to retard charge recombination in...
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Assessing the Accuracy of Density Functional and Semiempirical Wave Function...
Leverentz, H. R.; Qi, H. W.; Truhlar, D. G. J. Chem. Theor. Comput. 2013, ASAPContributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionTruhlar has made a comparison...
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Musings about C2
Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionA short note here mainly to call to the reader’s attention a fascinating “trialogue” on the C2...
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The Fold-In Approach to Bowl-Shaped Aromatic Compounds: Synthesis of...
Myśliwiec, D.; Stępień, M. Angew. Chem. Int. Ed. 2013, 52, 1713Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionMysliwie and Stepian report on a new method...
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Are Protein Force Fields Getting Better? A Systematic Benchmark on 524...
Kyle A. Beauchamp, Yu-Shan Lin, Rhiju Das, and Vijay S. Pande, J. Chem. Theory Comput. 2012 vol. 8 (4) pp. 1409-1414Contributed by Ric BaronBeauchamp and co-workers answer: YES! Proteins force fields...
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Free Fructose is Conformationally Locked
Cocinero, E. J.; Lesarri, A.; Ecija, P.; Cimas, A.; Davis, B. G.; Basterretxea, F. J.; Fernandez, J. A.; Castano, F. J. Am. Chem. Soc. 2013, 135, 2845Contributed by Steven Bachrach.Reposted from...
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Calculation of Molecular Entropies Using Temperature Integration
Kim Sharp Journal of Chemical Theory and Computations 2013, 9, 1164Contributed by +Jan JensenExtracting accurate entropy changes from molecular dynamics (MD) simulations is notoriously difficult. The...
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Anharmonic Vibrational Frequency Calculations Are Not Worthwhile for Small...
Jacobsen, R. L.; Johnson, R. D.; Irikura, K. K.; Kacker, R. N. J. Chem. Theor. Comput. 2013, 9, 951Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with...
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Zwitterions and Unobserved Intermediates in Organocatalytic Diels–Alder...
Dieckmann, A.; Breugst, M.; Houk, K. N. J. Am. Chem. Soc. 2013, 135, 3237-3242Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionHalskov, et al.1 reported the...
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The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and...
Fogueri, U. R.; Kozuch, S.; Karton, A.; Martin, J. M. L. J. Phys. Chem. A 2013, 117, 2269Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with permissionConformational...
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Three- and four-body corrected fragment molecular orbital calculations with a...
Chiduru Watanabe, Kaori Fukuzawa, Yoshio Okiyama, Takayuki Tsukamoto, Akifumi Kato, Shigenori Tanaka, Yuji Mochizuki, and Tatsuya Nakano Journal of Molecular Graphics and Modelling 2013, 41,...
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All Five Forms of Cytosine Revealed in the Gas Phase
Alonso, J. L.; Vaquero, V.; Peña, I.; López, J. C.; Mata, S.; Caminati, W. Angew. Chem. Int. Ed. 2013, 52, 2331-2334Contributed by Steven Bachrach.Reposted from Computational Organic Chemistry with...
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