Рубрики
Теория строения молекул и химической связи
стр.545
Oxygen activation on four-atom metal clusters and alloys
Ключевые слова:
O2 activation, four-atom metal nanocluster, Al4, alloy, density functional theory
стр.361
Первопринципное моделирование электронного строения кристаллов MCN2 (M = Be, Mg, Ca, Zn, Cd, Hg)
Ключевые слова:
халькопирит, BeCN2, MgCN2, CaCN2, ZnCN2, CdCN2, HgCN2.
стр.368
CH2 and SO oxidation on surfaces of scandium-doped nanocages and cobalt-doped nanocages: A DFT investigation
Ключевые слова:
DFT, oxidation, catalyst, mechanism, nanocage, cobalt
стр.378
How does the guest—host hydrogen bonding affect the thermal properties
of clathrate hydrates?
Ключевые слова:
lattice parameter, unit cell volume, thermal expansivity, isothermal compressibility, spe-cific heat capacity, guest—host hydrogen bonding
стр.389
Synthesis, characterization, crystal structure, and thermal behavior of
a new triazolium salt along with docking studies
Ключевые слова:
triazole, X-ray crystal structure, docking studies, TGA, DSC, DFT
стр.175
Особенности взаимодействий строительных блоков в металлорганическом каркасном полимере Zn2(BDC)2DABCO
Ключевые слова:
Zn2(BDC)2DABCO, межмолекулярные взаимодействия, теория функционала плотности, периодические расчеты, хиральность
стр.180
Theoretical study, NBO analysis, HOMO/LUMO and first static hyperpolarizability for the structural prediction of new 1X-tri-R-σ3λ3-phosphacyclohexadienyl
anion ligands using DFT calculations
Ключевые слова:
DFT, NBO, phosphinine, phosphacyclohexadienyl, anion, HOMO/LUMO, hyperpolarizability
стр.196
Insight into the molecular characterization and spectral properties
of 2-methoxy-1,4-naphthoquinone: A computational approach
of 2-methoxy-1,4-naphthoquinone: A computational approach
Ключевые слова:
2-methoxy-1, 4-naphthoquinone, FT-IR spectrum, vibrational analysis, absorption spectrum, NBO, thermodynamic parameters, HOMO—LUMO
стр.211
Computational rationalization of the interaction of Fe(CO)4
and substituted benzyne ligands
Ключевые слова:
benzyne complexes, electron localization function (ELF), interacting quantum atoms (IQA), localized-orbital locator (LOL), QTAIM analysis, substituent effect
стр.221
Molecular structural properties of [n] annulene
(n = 8, 10, 12 and 14) and its boron nitride derivatives:
Analysis of NMR, NBO, ELF and PDI
(n = 8, 10, 12 and 14) and its boron nitride derivatives:
Analysis of NMR, NBO, ELF and PDI
Ключевые слова:
aromaticity, LOL, ELF, annulene structures, current density induced, paratropic, diatropic
Рубрики