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Bulletin of the Chemical Society of Japan, ISSN 0009-2673, 1/2016, Volume 89, Issue 1, pp. 92 - 102
Intramolecular C–H···H–C contacts in a set of 10 molecules, being formaldehyde and thioformaldehyde disubstituted with such a heteroaryl group as 2-furanyl,... 
Journal Article
Journal of Molecular Modeling, ISSN 1610-2940, 9/2016, Volume 22, Issue 9, pp. 1 - 11
For a series of five model complexes composed of a singlet SnX2 molecule (X = H, F, Cl, Br, I) and a benzene molecule, the first-principles calculations of... 
Intermolecular interaction | Theoretical and Computational Chemistry | Chemistry | Benzene | Characterization and Evaluation of Materials | Tin complexes | Divalent tin | Molecular Medicine | Computer Applications in Chemistry | Computer Appl. in Life Sciences | Original Paper
Journal Article
Structural Chemistry, ISSN 1040-0400, 2/2015, Volume 26, Issue 1, pp. 301 - 318
The N → Sn coordination occurring in the (Me3SnCN)2 dimer has been investigated using various computational methods and several theoretical tools possessing... 
Theoretical and Computational Chemistry | Organotin(IV) compounds | Chemistry | Physical Chemistry | N → Sn coordination | Trimethyltin cyanide | Ab initio methods | Computer Applications in Chemistry | N → Sn coordination
Journal Article
Molecular Physics, ISSN 0026-8976, 02/2018, Volume 116, Issue 3, pp. 338 - 350
Journal Article
Bulletin of the Chemical Society of Japan, ISSN 0009-2673, 01/2016, Volume 89, Issue 1, p. 92
  Intramolecular C-H···H-C contacts in a set of 10 molecules, being formaldehyde and thioformaldehyde disubstituted with such a heteroaryl group as 2-furanyl,... 
Journal Article
Bulletin of the Chemical Society of Japan, ISSN 0009-2673, 01/2016, Volume 89, Issue 1, pp. 92 - 92
Intramolecular C-H...H-C contacts in a set of 10 molecules, being formaldehyde and thioformaldehyde disubstituted with such a heteroaryl group as 2-furanyl,... 
Attraction | Analogies | Ketones | Basins | Chemical bonds | Density functional theory | Bonding | Contact
Journal Article
Applied Organometallic Chemistry, ISSN 0268-2605, 04/2019, Volume 33, Issue 4, p. n/a
Journal Article
Ecology and Society, ISSN 1708-3087, 12/2016, Volume 21, Issue 4, p. 26
Journal Article
Journal of Molecular Modeling, ISSN 1610-2940, 09/2016, Volume 22, Issue 9, p. 1
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1007/s00894-016-3053-6 For a... 
Benzene | Analysis | Quantum theory
Journal Article
Molecular Physics, ISSN 0026-8976, 02/2017, Volume 115, Issue 3, pp. 364 - 378
Journal Article
Monatshefte für Chemie - Chemical Monthly, ISSN 0026-9247, 6/2018, Volume 149, Issue 6, pp. 1009 - 1015
Journal Article
Computation, ISSN 2079-3197, 2016, Volume 4, Issue 1, p. 3
The effective use of partial atomic charge models is essential for such purposes in molecular computations as a simplified representation of global charge... 
Computational chemistry | Diheteroaryl ketone | Partial atomic charge | Diheteroaryl thioketone | partial atomic charge | diheteroaryl thioketone | computational chemistry | diheteroaryl ketone
Journal Article
Comptes Rendus Chimie, ISSN 1631-0748, 07/2018, Volume 21, Issue 7, pp. 669 - 675
In this study, the adsorption of Sn atom at various sites on the MgO(100) surface was characterized using a theoretical approach based on density functional... 
Tin | Adsorption | Magnesium oxide | DFT calculations | MGO SURFACE | MOLECULAR-ORBITAL METHODS | AB-INITIO | TRANSITION-METALS | CHEMISTRY, MULTIDISCIPLINARY | METAL ATOMS | SUPPORT | OXIDE SURFACES | MGO | OFT calculations | BASIS-SETS
Journal Article
Structural Chemistry, ISSN 1040-0400, 02/2015, Volume 26, Issue 1, p. 301
The N [right arrow] Sn coordination occurring in the ([Me.sub.3]SnCN).sub.2 dimer has been investigated using various computational methods and several... 
Tin compounds | Analysis | Cyanides | Investigations
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 01/2015, Volume 1051, pp. 110 - 122
[Display omitted] •Assessment of 28 density functionals for describing (Me3SnCN)∞ was conducted.•One-dimensional periodic DFT calculations with standard basis... 
Organotin compounds | Benchmarking | DFT | Coordination polymer | Trimethyltin cyanide | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE CALCULATIONS | HARTREE-FOCK | DFT CALCULATIONS | GENERALIZED GRADIENT APPROXIMATION | HYBRID META-GGA | SN-119 CHEMICAL-SHIFTS | BASIS-SETS | EXCHANGE | Density functionals | Analysis | Cyanides
Journal Article
Journal of Molecular Modeling, ISSN 1610-2940, 09/2017, Volume 23, Issue 9, p. 1
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1007/s00894-017-3435-4 In this... 
Heterocyclic compounds | Analysis | Density functionals | Formaldehyde
Journal Article
Journal of Chemistry, ISSN 2090-9063, 2017, Volume 2017, pp. 1 - 8
The present work starts with providing a description of the halogen bonding (XB) interaction between the halogen atom of MH3 X (where M = C-Pb and X = I, At)... 
APPROXIMATION | SIGMA-HOLE | DISPERSION | INTERMOLECULAR INTERACTION ENERGIES | AB-INITIO | NONCOVALENT INTERACTIONS | DENSITY-FUNCTIONAL THEORY | CHEMISTRY, MULTIDISCIPLINARY | KOHN-SHAM ORBITALS | MOLECULES | PARALLEL | Chemical bonds | Research | Chemical properties | Halogens | Chemical research
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2012, Volume 116, Issue 34, pp. 8731 - 8736
Journal Article
Επιθεώρηση Κοινωνικών Ερευνών, ISSN 0013-9696, 03/2016, Volume 121, Issue 121, p. 137
Journal Article
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