Zobrazeno 1 - 10
of 101
pro vyhledávání: '"Andrei L. Tchougréeff"'
Autor:
Vladislav O. Cheranovskii, Viktor V. Slavin, Elena V. Ezerskaya, Andrei L. Tchougréeff, Richard Dronskowski
Publikováno v:
Crystals, Vol 9, Iss 5, p 251 (2019)
Using the density-matrix renormalization group method and quantum Monte Carlo simulation, we studied numerically the energy spectrum and thermodynamics of the quantum Heisenberg spin model for narrow graphene nanoribbons and their derivatives with pe
Externí odkaz:
https://doaj.org/article/6398c80978834176a0c20a1d43b44ffd
Publikováno v:
International Journal of Quantum Chemistry. 122
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b00c21b43e1607baf706cd7f31539e61
https://doi.org/10.1002/qua.26954
https://doi.org/10.1002/qua.26954
Publikováno v:
Low Temperature Physics. 46:655-670
The relative stability of diamond and graphite is readdressed from the new perspective of deductive molecular mechanics. Unlike most theoretical studies that are conducted numerically, this article uses an analytical model to gain insight into the fu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6800d6cc4baa25a4aecb6004c5bff015
https://doi.org/10.1063/10.0001361
https://doi.org/10.1063/10.0001361
Publikováno v:
Journal of computational chemistryREFERENCES. 42(32)
We present a software package GoGreenGo-an overlay aimed to model local perturbations of periodic systems due to either chemisorption or point defects. The electronic structure of an ideal crystal is obtained by worldwide-distributed standard quantum
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d8a1e3ff34bc031d55e906e9b1532ac
https://pubmed.ncbi.nlm.nih.gov/34694018
https://pubmed.ncbi.nlm.nih.gov/34694018
Publikováno v:
International Journal of Quantum Chemistry. 121
Basis sets featuring single-exponent radial functions for each of the n subshells and orthogonality of the radial parts for dierent values of n within the same have been generated for elements 1 to 54 of the Periodic Table, by minimizing the total en
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b782feeb68ef4046ce0655bda581265e
https://doi.org/10.1002/qua.26687
https://doi.org/10.1002/qua.26687
Publikováno v:
International Journal of Quantum Chemistry. 121
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3c0715eae003e22df875eabecd667f51
https://doi.org/10.1002/qua.26690
https://doi.org/10.1002/qua.26690
Publikováno v:
Journal of computational chemistryREFERENCES. 42(21)
We present a standalone ΘΦ (ThetaPhi) package capable to read the results of ab initio DFT/PAW quantum-chemical solid-state calculations processed through various tools projecting them to the atomic basis states as an input and to perform on top of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ee3b648cdee3c4a73f1e2b46a9b43214
https://pubmed.ncbi.nlm.nih.gov/34018219
https://pubmed.ncbi.nlm.nih.gov/34018219
Autor:
Andrei L. Tchougréeff
The field of continuous molecular shape and symmetry (dis)similarity quantifiers habitually called measures (specifically continuous shape measures - CShM or continuous symmetry measures - CSM) is obfuscated by the combinatorial numerical algorithms
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c10275a3e316c7e2a2af19c92f3a731
https://doi.org/10.26434/chemrxiv.12840572.v1
https://doi.org/10.26434/chemrxiv.12840572.v1
Autor:
Ilya V. Popov, Andrei L. Tchougréeff
Publikováno v:
Computational and Theoretical Chemistry. 1116:141-150
Concept of group functions (GF) in quantum chemistry explicates chemical idea of ‘chromophores’ – fragments of molecules responsible for their physical properties and chemical reactivity. This concept permits to construct quantum chemical metho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::973096823a209f43d8d3bb3bd8595d05
https://doi.org/10.1016/j.comptc.2017.04.001
https://doi.org/10.1016/j.comptc.2017.04.001
Publikováno v:
Journal of applied crystallography 50, 866-875 (2017). doi:10.1107/S1600576717005398
Journal of Applied Crystallography
Journal of Applied Crystallography
A fundamental description of the instrument resolution file is elaborated for the angular- and wavelength-dispersive cases of Rietveld refinement, exemplified for the POWGEN instrument. It is shown how to refine the necessary profile function paramet
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac42eebd23624837a5e85b2c4aa92c5d
https://doi.org/10.1107/s1600576717005398
https://doi.org/10.1107/s1600576717005398