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Spectroscopic Evidence for Aminomethylene (H−C̈−NH2)—The Simplest Amino Carbene
Eckhardt, A. K.; Schreiner, P. R., Angew. Chem. Int. Ed. 2018, 57, 5248-5252Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionEckhardt and Schreiner have...
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Error-Controlled Exploration of Chemical Reaction Networks with Gaussian...
Gregor N. Simm and Markus Reiher (2018)Highlighted by Jan JensenSee if you recognise this scenario: you benchmark a cheap method against an accurate, but expensive, method for a set of molecules and...
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Readily Accessible Ambiphilic Cyclopentadienes for Bioorthogonal Labeling
Levandowski, B. J.; Gamache, R. F.; Murphy, J. M.; Houk, K. N., J. Am. Chem. Soc. 2018, 140, 6426-6431Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionI...
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Nano-Saturn: Experimental Evidence of Complex Formation of an Anthracene...
Yuta, Y.; Eiji, T.; Kan, W.; Shinji, T., Angew. Chem. Int. Ed. 2018, 57, 8199-8202Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionIt never hurts to promote...
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A Density Functional Tight Binding Layer for Deep Learning of Chemical...
Haichen Li, Christopher Collins, Matteus Tanha, Geoffrey J. Gordon, David J. Yaron (2018)Highlighted by Jan JensenThere are increasingly many papers on predicting the molecular energy and other...
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Rearrangement of Hydroxylated Pinene Derivatives to Fenchone-Type Frameworks:...
Blümel, M.; Nagasawa, S.; Blackford, K.; Hare, S. R.; Tantillo, D. J.; Sarpong, R., J. Am. Chem. Soc. 2018, 140, 9291-9298Contributed by Steven BacharachReposted from Computational Organic Chemistry...
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Curved Aromatic molecules – 4 new examples
Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionI have recently been interested in curved aromatic systems – see my own paper on double helicenes.1 In this...
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DeepSMILES: An adaptation of SMILES for use in machine-learning of chemical...
Noel M. O’Boyle and Andrew Dalke (2018)Highlighted by Jan JensenThere's been a lot of work in the last few years on machine learning methods for suggesting molecules (see here and here for examples)....
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Teaching an old carbocation new tricks: Intermolecular C–H insertion...
Popov, S.; Shao, B.; Bagdasarian, A. L.; Benton, T. R.; Zou, L.; Yang, Z.; Houk, K. N.; Nelson, H. M., Science 2018, 361, 381Contributed by Steven BacharachReposted from Computational Organic Chemistry...
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Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation
Jiaxuan You, Bowen Liu, Rex Ying, Vijay Pande, Jure Leskovec (2018)Highlighted by Jan JensenEver since Alán Aspuru-Guzik and co-workers published their seminal paper there has been a flurry of activity...
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Carbo‐biphenyls and Carbo‐terphenyls: Oligo(phenylene ethynylene) Ring...
Chongwei, Z.; Albert, P.; Carine, D.; Brice, K.; Alix, S.; Valérie, M.; Remi, C., Angew. Chem. Int. Ed. 2018, 57, 5640-5644Contributed by Steven BacharachReposted from Computational Organic Chemistry...
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Evolving and nano data enabled machine intelligence for chemical reaction...
Daniel Reker, Gonçalo J. L. Bernardes, Tiago Rodrigues (2018)Highlighted by Jan JensenThis paper is probably on the edge of what most people would call computational chemistry in the sense that is...
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Electrocyclic reactions of cethrene derivatives
Šolomek, T.; Ravat, P.; Mou, Z.; Kertesz, M.; Juríček, M., "Cethrene: The Chameleon of Woodward–Hoffmann Rules."J. Org. Chem. 2018, 83, 4769-4774Ravat, P.; Šolomek, T.; Häussinger, D.; Blacque, O.;...
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Computationally Augmented Retrosynthesis: Total Synthesis of Paspaline A and...
Daria E. Kim, Joshua E. Zweig and Timothy R. Newhouse (2018)Highlighted by Jan JensenFigure 2 from the paper reproduced under the CC-BY-NC-ND licenceThis paper presents a rare example of using quantum...
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SERS, XPS and DFT investigation on palladium surfaces coated with...
M. Muniz-Miranda, F. Miranda-Muniz, S. Caporali, N. Calisi, P. Alfonso, Applied Surface Science, 457, 98-103 2018Highlighted by Michaella Raglione, Sajeewani Kumarage, and Glorianne DorcePalladium (II)...
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Understanding Combustion of H/O Gases inside Nanobubbles Generated by Water...
S. Jain and L. Qiao, The Journal of Physical Chemistry A,122, 5261 2018Highlighted by Tina Mihm, Colleen Lasar, Matthew EmersonIt was found (by accident) that nanobubbles containing both H2 and O2 gas...
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Exceptionally Long C−C Single Bonds in Diamino-o-carborane as Induced by...
Li, J.; Pang, R.; Li, Z.; Lai, G.; Xiao, X.-Q.; Müller, T., Angew. Chem. Int. Ed. 2019, 58, 1397-1401Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionChemists...
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Discovery of conical intersection mediated photochemistry with growing string...
Cody Aldaz, Joshua A. Kammeraad and Paul M. Zimmerman (2018)Highlighted by Jan JensenPhotochemistry is becoming an increasing important synthetic tool but is significantly harder to study...
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Dodecaphenyltetracene
Xiao, Y.; Mague, J. T.; Schmehl, R. H.; Haque, F. M.; Pascal Jr., R. A., Angew. Chem. Int. Ed. 2019, 58, 2831-2833Contributed by Steven BacharachReposted from Computational Organic Chemistry with...
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Ultra-large library docking for discovering new chemotypes
Jiankun Lyu, Sheng Wang, Trent E. Balius, Isha Singh, Anat Levit, Yurii S. Moroz, Matthew J. O’Meara, Tao Che, Enkhjargal Algaa, Kateryna Tolmachova, Andrey A. Tolmachev, Brian K. Shoichet, Bryan L....
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