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.
43. Charge-on-spring polarizable water models revisited: from water clusters to liquid water to ice. Yu H; van Gunsteren WF J Chem Phys; 2004 Nov; 121(19):9549-64. PubMed ID: 15538877 [TBL] [Abstract][Full Text] [Related]
44. Reassessment of large dipole moment enhancements in crystals: a detailed experimental and theoretical charge density analysis of 2-methyl-4-nitroaniline. Whitten AE; Turner P; Klooster WT; Piltz RO; Spackman MA J Phys Chem A; 2006 Jul; 110(28):8763-76. PubMed ID: 16836439 [TBL] [Abstract][Full Text] [Related]
45. The effects of hydrogen-bonding environment on the polarization and electronic properties of water molecules. Devereux M; Popelier PL J Phys Chem A; 2007 Mar; 111(8):1536-44. PubMed ID: 17279739 [TBL] [Abstract][Full Text] [Related]
46. Repulsion-dispersion parameters for the modelling of organic molecular crystals containing N, O, S and Cl. Gatsiou CA; Adjiman CS; Pantelides CC Faraday Discuss; 2018 Oct; 211(0):297-323. PubMed ID: 30094433 [TBL] [Abstract][Full Text] [Related]
47. Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations. Cauët E; Bogatko S; Weare JH; Fulton JL; Schenter GK; Bylaska EJ J Chem Phys; 2010 May; 132(19):194502. PubMed ID: 20499974 [TBL] [Abstract][Full Text] [Related]
48. Ab initio DFT+U study of He atom incorporation into UO(2) crystals. Gryaznov D; Heifets E; Kotomin E Phys Chem Chem Phys; 2009 Sep; 11(33):7241-7. PubMed ID: 19672535 [TBL] [Abstract][Full Text] [Related]
49. Parametrization of semiempirical models against ab initio crystal data: evaluation of lattice energies of nitrate salts. Beaucamp S; Mathieu D; Agafonov V J Phys Chem B; 2005 Sep; 109(34):16469-73. PubMed ID: 16853094 [TBL] [Abstract][Full Text] [Related]
51. Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties. Sokalski WA; Shibata M; Ornstein RL; Rein R J Comput Chem; 1992 Sep; 13(7):883-7. PubMed ID: 11538053 [TBL] [Abstract][Full Text] [Related]
52. Testing the concept of hypervalency: charge density analysis of K2SO4. Schmøkel MS; Cenedese S; Overgaard J; Jørgensen MR; Chen YS; Gatti C; Stalke D; Iversen BB Inorg Chem; 2012 Aug; 51(15):8607-16. PubMed ID: 22834961 [TBL] [Abstract][Full Text] [Related]
53. Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments. Kamiński R; Domagała S; Jarzembska KN; Hoser AA; Sanjuan-Szklarz WF; Gutmann MJ; Makal A; Malińska M; Bąk JM; Woźniak K Acta Crystallogr A Found Adv; 2014 Jan; 70(Pt 1):72-91. PubMed ID: 24419172 [TBL] [Abstract][Full Text] [Related]
54. Ab initio crystal structure prediction-I. Rigid molecules. Karamertzanis PG; Pantelides CC J Comput Chem; 2005 Feb; 26(3):304-24. PubMed ID: 15622548 [TBL] [Abstract][Full Text] [Related]
57. On the identification of slip planes in organic crystals based on attachment energy calculation. Sun CC; Kiang YH J Pharm Sci; 2008 Aug; 97(8):3456-61. PubMed ID: 17969130 [TBL] [Abstract][Full Text] [Related]
58. Kinetic products in coordination networks: ab initio X-ray powder diffraction analysis. Martí-Rujas J; Kawano M Acc Chem Res; 2013 Feb; 46(2):493-505. PubMed ID: 23252592 [TBL] [Abstract][Full Text] [Related]
59. Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole. Nowell H; Frampton CS; Waite J; Price SL Acta Crystallogr B; 2006 Aug; 62(Pt 4):642-50. PubMed ID: 16840814 [TBL] [Abstract][Full Text] [Related]
60. Limitations of the molecular multipole expansion treatment of electrostatic interactions for C-H...O and O-H...O hydrogen bonds and application of a general charge density approach. Qian W; Krimm S J Phys Chem A; 2005 Jun; 109(25):5608-18. PubMed ID: 16833893 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]