104 related articles for article (PubMed ID: 17727276)
1. Zero-flux surfaces of the electrostatic potential: the border of influence zones of nucleophilic and electrophilic sites in crystalline environment.
Mata I; Molins E; Espinosa E
J Phys Chem A; 2007 Oct; 111(39):9859-70. PubMed ID: 17727276
[TBL] [Abstract][Full Text] [Related]
2. Topological properties of the electrostatic potential in weak and moderate N...H hydrogen bonds.
Mata I; Molins E; Alkorta I; Espinosa E
J Phys Chem A; 2007 Jul; 111(28):6425-33. PubMed ID: 17583329
[TBL] [Abstract][Full Text] [Related]
3. The experimental and theoretical QTAIMC study of the atomic and molecular interactions in dinitrogen tetroxide.
Tsirelson VG; Shishkina AV; Stash AI; Parsons S
Acta Crystallogr B; 2009 Oct; 65(Pt 5):647-58. PubMed ID: 19767687
[TBL] [Abstract][Full Text] [Related]
4. Charge density and electrostatic potential analyses in paracetamol.
Bouhmaida N; Bonhomme F; Guillot B; Jelsch C; Ghermani NE
Acta Crystallogr B; 2009 Jun; 65(Pt 3):363-74. PubMed ID: 19461147
[TBL] [Abstract][Full Text] [Related]
5. Chemical bonding and structure-reactivity correlation in Meldrum's acid: a combined experimental and theoretical electron density study.
Chopra D; Zhurov VV; Zhurova EA; Pinkerton AA
J Org Chem; 2009 Mar; 74(6):2389-95. PubMed ID: 19231871
[TBL] [Abstract][Full Text] [Related]
6. A unified perspective on the hydrogen atom transfer and proton-coupled electron transfer mechanisms in terms of topographic features of the ground and excited potential energy surfaces as exemplified by the reaction between phenol and radicals.
Tishchenko O; Truhlar DG; Ceulemans A; Nguyen MT
J Am Chem Soc; 2008 Jun; 130(22):7000-10. PubMed ID: 18465862
[TBL] [Abstract][Full Text] [Related]
7. Real-Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields.
Shteingolts SA; Stash AI; Tsirelson VG; Fayzullin RR
Chemistry; 2022 Aug; 28(48):e202200985. PubMed ID: 35638164
[TBL] [Abstract][Full Text] [Related]
8. Physicochemical properties of zwitterionic L- and DL-alanine crystals from their experimental and theoretical charge densities.
Destro R; Soave R; Barzaghi M
J Phys Chem B; 2008 Apr; 112(16):5163-74. PubMed ID: 18373373
[TBL] [Abstract][Full Text] [Related]
9. Experimental and theoretical charge density study of chemical bonding in a Co dimer complex.
Overgaard J; Clausen HF; Platts JA; Iversen BB
J Am Chem Soc; 2008 Mar; 130(12):3834-43. PubMed ID: 18314974
[TBL] [Abstract][Full Text] [Related]
10. Topological features of both electron density and electrostatic potential in the bis(thiosemicarbazide)zinc(II) dinitrate complex.
Novaković SB; Bogdanović GA; Fraisse B; Ghermani NE; Bouhmaida N; Spasojević-de Biré A
J Phys Chem A; 2007 Dec; 111(51):13492-505. PubMed ID: 18052044
[TBL] [Abstract][Full Text] [Related]
11. Experimental and theoretical charge density distribution of the colossal magnetoresistive transition metal sulfide FeCr2S4.
Lo Presti L; Destro R
J Chem Phys; 2008 Jan; 128(4):044710. PubMed ID: 18247984
[TBL] [Abstract][Full Text] [Related]
12. The paradox of hydrogen-bonded anion-anion aggregates in oxoanions: a fundamental electrostatic problem explained in terms of electrophilic···nucleophilic interactions.
Mata I; Molins E; Alkorta I; Espinosa E
J Phys Chem A; 2015 Jan; 119(1):183-94. PubMed ID: 25495236
[TBL] [Abstract][Full Text] [Related]
13. Determination of the electrostatic potential and electron density of silicon using convergent-beam electron diffraction.
Ogata Y; Tsuda K; Tanaka M
Acta Crystallogr A; 2008 Sep; 64(Pt 5):587-97. PubMed ID: 18708722
[TBL] [Abstract][Full Text] [Related]
14. General methodology to optimize damping functions to account for charge penetration effects in electrostatic calculations using multicentered multipolar expansions.
Werneck AS; Filho TM; Dardenne LE
J Phys Chem A; 2008 Jan; 112(2):268-80. PubMed ID: 18095663
[TBL] [Abstract][Full Text] [Related]
15. Experimental bond critical point and local energy density properties determined for Mn-O, Fe-O, and Co-O bonded interactions for tephroite, Mn2SiO4, fayalite, Fe2SiO4, and Co2SiO4 olivine and selected organic metal complexes: comparison with properties calculated for non-transition and transition metal M-O bonded interactions for silicates and oxides.
Gibbs GV; Downs RT; Cox DF; Rosso KM; Ross NL; Kirfel A; Lippmann T; Morgenroth W; Crawford TD
J Phys Chem A; 2008 Sep; 112(37):8811-23. PubMed ID: 18714960
[TBL] [Abstract][Full Text] [Related]
16. Advances in electric field and atomic surface derived properties from experimental electron densities.
Bouhmaida N; Ghermani NE
Phys Chem Chem Phys; 2008 Jul; 10(26):3934-41. PubMed ID: 18688393
[TBL] [Abstract][Full Text] [Related]
17. Carbanion or amide? First charge density study of parent 2-picolyllithium.
Ott H; Pieper U; Leusser D; Flierler U; Henn J; Stalke D
Angew Chem Int Ed Engl; 2009; 48(16):2978-82. PubMed ID: 19288503
[TBL] [Abstract][Full Text] [Related]
18. Charge density and electrostatic interactions of fidarestat, an inhibitor of human aldose reductase.
Fournier B; Bendeif el-E; Guillot B; Podjarny A; Lecomte C; Jelsch C
J Am Chem Soc; 2009 Aug; 131(31):10929-41. PubMed ID: 19594152
[TBL] [Abstract][Full Text] [Related]
19. Do computed crystal structures of nonpolar molecules depend on the electrostatic interactions? The case of tetracene.
Della Valle RG; Venuti E; Brillante A; Girlando A
J Phys Chem A; 2008 Feb; 112(5):1085-9. PubMed ID: 18197650
[TBL] [Abstract][Full Text] [Related]
20. Charge-density studies of energetic materials: CL-20 and FOX-7.
Meents A; Dittrich B; Johnas SK; Thome V; Weckert EF
Acta Crystallogr B; 2008 Feb; 64(Pt 1):42-9. PubMed ID: 18204210
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
