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Investigation of an Unusual Crystal Habit of Hydrochlorothiazide Reveals Large Polar Enantiopure Domains and a Possible Crystal Nucleation Mechanism.
Thomas SP, Grosjean A, Flematti GR, Karton A, Sobolev AN, Edwards AJ, Piltz RO, Iversen BB, Koutsantonis GA, Spackman MA. Thomas SP, et al. Among authors: karton a. Angew Chem Int Ed Engl. 2019 Jul 22;58(30):10255-10259. doi: 10.1002/anie.201905085. Epub 2019 Jun 24. Angew Chem Int Ed Engl. 2019. PMID: 31136063
Basis set convergence of post-CCSD contributions to molecular atomization energies.
Karton A, Taylor PR, Martin JM. Karton A, et al. J Chem Phys. 2007 Aug 14;127(6):064104. doi: 10.1063/1.2755751. J Chem Phys. 2007. PMID: 17705585
In cases where fully iterative coupled cluster up to connected quintuples (CCSDTQ5) calculations are not an option, CCSDTQ(5) (i.e., coupled cluster up to connected quadruples plus a quasiperturbative connected quintuples correction) cannot be relied upon in the presence o …
In cases where fully iterative coupled cluster up to connected quintuples (CCSDTQ5) calculations are not an option, CCSDTQ(5) (i.e., coupled …
113 results