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Results: 1 to 20 of 98

1.

Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data.

Deutsch M, Claiser N, Pillet S, Chumakov Y, Becker P, Gillet JM, Gillon B, Lecomte C, Souhassou M.

Acta Crystallogr A. 2012 Nov;68(Pt 6):675-86. doi: 10.1107/S0108767312031996. Epub 2012 Sep 18.

PMID:
23075610
[PubMed]
2.

On the application of an experimental multipolar pseudo-atom library for accurate refinement of small-molecule and protein crystal structures.

Zarychta B, Pichon-Pesme V, Guillot B, Lecomte C, Jelsch C.

Acta Crystallogr A. 2007 Mar;63(Pt 2):108-25. Epub 2007 Feb 15.

PMID:
17301471
[PubMed]
3.

Experimental and theoretical charge density studies at subatomic resolution.

Fischer A, Tiana D, Scherer W, Batke K, Eickerling G, Svendsen H, Bindzus N, Iversen BB.

J Phys Chem A. 2011 Nov 17;115(45):13061-71. doi: 10.1021/jp2050405. Epub 2011 Aug 24.

PMID:
21863852
[PubMed]
4.

Neutron diffraction and theoretical DFT studies of two dimensional molecular-based magnet K2[Mn(H2O)2]3[Mo(CN)7]2.6H2O.

Gillon B, Goujon A, Willemin S, Larionova J, Desplanches C, Ruiz E, André G, Stride JA, Guérin C.

Inorg Chem. 2007 Feb 19;46(4):1090-9.

PMID:
17291109
[PubMed]
5.
6.

Electron Population Parameters from Least-Squares Refinement of X-ray Diffraction Data.

Coppens P, Csonka L, Willoughby TV.

Science. 1970 Feb 20;167(3921):1126-8.

PMID:
17829409
[PubMed]
7.

Unambiguous determination of H-atom positions: comparing results from neutron and high-resolution X-ray crystallography.

Gardberg AS, Del Castillo AR, Weiss KL, Meilleur F, Blakeley MP, Myles DA.

Acta Crystallogr D Biol Crystallogr. 2010 May;66(Pt 5):558-67. doi: 10.1107/S0907444910005494. Epub 2010 Apr 21.

PMID:
20445231
[PubMed - indexed for MEDLINE]
8.
9.

Towards the best model for H atoms in experimental charge-density refinement.

Hoser AA, Dominiak PM, Woźniak K.

Acta Crystallogr A. 2009 Jul;65(Pt 4):300-11. doi: 10.1107/S0108767309019862. Epub 2009 Jun 17.

PMID:
19535851
[PubMed]
10.

Electron density study of urea using TDS-corrected X-ray diffraction data: quantitative comparison of experimental and theoretical results.

Zavodnik V V, Stash A, Tsirelson V V, de Vries R, Feil D.

Acta Crystallogr B. 1999 Feb 1;55(Pt 1):45-54.

PMID:
10927338
[PubMed - as supplied by publisher]
11.

Electron density distribution of an oxamato bridged Mn(II)-Cu(II) bimetallic chain and correlation to magnetic properties.

Pillet S, Souhassou M, Mathonière C, Lecomte C.

J Am Chem Soc. 2004 Feb 4;126(4):1219-28.

PMID:
14746494
[PubMed]
12.

Charge-density analysis of a protein structure at subatomic resolution: the human aldose reductase case.

Guillot B, Jelsch C, Podjarny A, Lecomte C.

Acta Crystallogr D Biol Crystallogr. 2008 May;64(Pt 5):567-88. doi: 10.1107/S0907444908006082. Epub 2008 Apr 19.

PMID:
18453693
[PubMed - indexed for MEDLINE]
13.

A critical analysis of dipole-moment calculations as obtained from experimental and theoretical structure factors.

Poulain-Paul A, Nassour A, Jelsch C, Guillot B, Kubicki M, Lecomte C.

Acta Crystallogr A. 2012 Nov;68(Pt 6):715-28. doi: 10.1107/S0108767312034010. Epub 2012 Oct 5.

PMID:
23075614
[PubMed]
14.

Experimental and database-transferred electron-density analysis and evaluation of electrostatic forces in coumarin-102 dye.

Bibila Mayaya Bisseyou Y, Bouhmaida N, Guillot B, Lecomte C, Lugan N, Ghermani N, Jelsch C.

Acta Crystallogr B. 2012 Dec;68(Pt 6):646-60. doi: 10.1107/S0108768112042826. Epub 2012 Nov 16.

PMID:
23165601
[PubMed - indexed for MEDLINE]
15.

Experimental and theoretical charge density distribution in a host-guest system: synthetic terephthaloyl receptor complexed to adipic acid.

Nguyen TH, Howard ST, Hanrahan JR, Groundwater PW, Platts JA, Hibbs DE.

J Phys Chem A. 2012 Jun 14;116(23):5618-28. doi: 10.1021/jp210803m. Epub 2012 May 30.

PMID:
22548484
[PubMed - indexed for MEDLINE]
16.

Modeling electron density distributions from X-ray diffraction to derive optical properties: constrained wavefunction versus multipole refinement.

Hickstein DD, Cole JM, Turner MJ, Jayatilaka D.

J Chem Phys. 2013 Aug 14;139(6):064108. doi: 10.1063/1.4817662.

PMID:
23947844
[PubMed - in process]
17.

Structure refinement from precession electron diffraction data.

Palatinus L, Jacob D, Cuvillier P, Klementová M, Sinkler W, Marks LD.

Acta Crystallogr A. 2013 Mar;69(Pt 2):171-88. doi: 10.1107/S010876731204946X. Epub 2013 Feb 1.

PMID:
23403968
[PubMed]
18.

Joint structure refinement of x-ray and neutron diffraction data on disordered materials: application to liquid water.

Soper AK.

J Phys Condens Matter. 2007 Aug 22;19(33):335206. doi: 10.1088/0953-8984/19/33/335206. Epub 2007 Jul 4.

PMID:
21694129
[PubMed]
19.

Structure of insulin: results of joint neutron and X-ray refinement.

Wlodawer A, Savage H, Dodson G.

Acta Crystallogr B. 1989 Feb 1;45 ( Pt 1):99-107.

PMID:
2695122
[PubMed - indexed for MEDLINE]
20.

X-ray and neutron diffraction study of benzoylacetone in the temperature range 8-300 K: comparison with other cis-enol molecules.

Herbstein FH, Iversen BB, Kapon M, Larsen FK, Madsen GK, Reisner GM.

Acta Crystallogr B. 1999 Oct 1;55(Pt 5):767-787.

PMID:
10927417
[PubMed - as supplied by publisher]

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