These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
67. Ge3H(n)- anions (n = 0-5) and their neutral analogues: a theoretical investigation on the structure, stability, and thermochemistry. Antoniotti P; Borocci S; Grandinetti F J Phys Chem A; 2006 Aug; 110(30):9429-37. PubMed ID: 16869693 [TBL] [Abstract][Full Text] [Related]
68. Toward a physical interpretation of substituent effects: the case of fluorine and trifluoromethyl groups. Siodła T; Ozimiński WP; Hoffmann M; Koroniak H; Krygowski TM J Org Chem; 2014 Aug; 79(16):7321-31. PubMed ID: 25046196 [TBL] [Abstract][Full Text] [Related]
69. Theoretical 13C chemical shift, 14N, and 2H quadrupole coupling- constant studies of hydrogen bonding in L-alanylglycine dipeptide. Tafazzoli M; Amini SK Magn Reson Chem; 2008 Apr; 46(4):370-6. PubMed ID: 18273875 [TBL] [Abstract][Full Text] [Related]
70. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections. Khvostichenko D; Choi A; Boulatov R J Phys Chem A; 2008 Apr; 112(16):3700-11. PubMed ID: 18348545 [TBL] [Abstract][Full Text] [Related]
71. X-ray crystallographic, spectroscopic and quantum chemical studies on ethyl 2-cyano-3-N ,N-dimethyl amino acrylate. Gupta VP; Sharma A; Dinesh ; Rajnikant Spectrochim Acta A Mol Biomol Spectrosc; 2007 Oct; 68(2):237-43. PubMed ID: 17320470 [TBL] [Abstract][Full Text] [Related]
72. Assessing the protonation state of drug molecules: the case of aztreonam. Díaz N; Sordo TL; Suárez D; Méndez R; Villacorta JM; Simón L; Rico M; Jiménez MA J Med Chem; 2006 Jun; 49(11):3235-43. PubMed ID: 16722641 [TBL] [Abstract][Full Text] [Related]
73. Density functional theory study on the structure and vibrational frequencies of glycylglycine. Zhao B; Wang C; Zhao S; Qin M; Zhou Z; Sun Y Spectrochim Acta A Mol Biomol Spectrosc; 2008 Jul; 70(2):301-6. PubMed ID: 17919969 [TBL] [Abstract][Full Text] [Related]
74. Bis(trifluoromethyl)phosphinous acid (CF3)2P-O-H: an example of a thermally stable phosphinous acid--synthesis, gas-phase structure, and rotational isomers. Hoge B; Garcia P; Willner H; Oberhammer H Chemistry; 2006 Apr; 12(13):3567-74. PubMed ID: 16491490 [TBL] [Abstract][Full Text] [Related]
75. Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate. Kurtén T; Sundberg MR; Vehkamäki H; Noppel M; Blomqvist J; Kulmala M J Phys Chem A; 2006 Jun; 110(22):7178-88. PubMed ID: 16737269 [TBL] [Abstract][Full Text] [Related]
76. Refractive indices for molecular crystals from the response of X-ray constrained Hartree-Fock wavefunctions. Jayatilaka D; Munshi P; Turner MJ; Howard JA; Spackman MA Phys Chem Chem Phys; 2009 Sep; 11(33):7209-18. PubMed ID: 19672531 [TBL] [Abstract][Full Text] [Related]
77. Thermodynamic properties of molecular borane amines and the [BH4-][NH4+] salt for chemical hydrogen storage systems from ab initio electronic structure theory. Dixon DA; Gutowski M J Phys Chem A; 2005 Jun; 109(23):5129-35. PubMed ID: 16833867 [TBL] [Abstract][Full Text] [Related]
78. Molecular structure, conformation, and potential to internal rotation of 2,6- and 3,5-difluoronitrobenzene studied by gas-phase electron diffraction and quantum chemical calculations. Dorofeeva OV; Ferenets AV; Karasev NM; Vilkov LV; Oberhammer H J Phys Chem A; 2008 Jun; 112(22):5002-9. PubMed ID: 18461918 [TBL] [Abstract][Full Text] [Related]