PMID-sentid Pub_year Sent_text comp_official_name comp_offsetprotein_name organism prot_offset 25914113-2 2015 The neutral hydrocarbons and their radical cations were studied utilizing density functional theory (DFT) and ab initio (MP2) methods, which reproduce the experimental geometries and ionization potentials well. Hydrocarbons 12-24 tryptase pseudogene 1 Homo sapiens 121-124 26596756-5 2012 Following the framework of the OPLS-AA parametrization, we refined the torsional parameters for hydrocarbons by fitting to the gas-phase ab initio energy profiles calculated at the accurate MP2/aug-cc-pVTZ theory level. Hydrocarbons 96-108 tryptase pseudogene 1 Homo sapiens 190-193 19586004-1 2009 The magnetically induced current densities for ring-shaped hydrocarbons are studied at the density functional theory (DFT) and second-order Moller-Plesset (MP2) levels using gauge-including atomic orbitals. Hydrocarbons 59-71 tryptase pseudogene 1 Homo sapiens 156-159 16277336-0 2005 G3(MP2) ring strain in bicyclic phosphorus heterocycles and their hydrocarbon analogues. Hydrocarbons 66-77 tryptase pseudogene 1 Homo sapiens 3-6 15962049-2 2005 1 adopts an open structure similar to that of the isoelectronic hydrocarbon molecule permethylbutadiene; the central B-N bond distance at 148.0/149.3(7) pm (MP2/GED) corresponds to a single covalent N--B bond distance, the two terminal distances, 140.9/140.5(4) pm and 141.8/141.3(4) pm, correspond to the distance between N and B atoms joined by a covalent sigma-bond and a dative pi-bond. Hydrocarbons 64-75 tryptase pseudogene 1 Homo sapiens 157-160 25382814-2 2014 Both the structures and the outcomes of exploratory reactions of the parent hydrocarbon are predicted and explained in detail through high-level composite ab initio MO G4(MP2) computational studies. Hydrocarbons 76-87 tryptase pseudogene 1 Homo sapiens 171-174 19548727-8 2009 Hydrogen sulfide interacts more strongly than water with the hydrocarbons studied, leading to a limiting value of -21.7 kJ/mol with the SCS-MP2 method. Hydrocarbons 61-73 tryptase pseudogene 1 Homo sapiens 140-143