Results 21 to 30 of about 1,006,885 (295)

A theoretical study on the effect of heteroatoms (N, B, Si) on the interaction of aluminum clusters with a carbon graphene-like plane

Хімія, фізика та технологія поверхні, 2022
It is known that the addition of a small amount of carbon nanomaterials significantly improves the mechanical properties of composites with a metal matrix.
E. M. Demianenko, M. I. Terets, L. M. Ushakova, S. V. Zhuravskyi, Yu. I. Sementsov, V. V. Lobanov, O. V. Filonenko, V. S. Kuts, A. G. Grebenyuk, M. T. Kartel   +9 more
doaj   +1 more source

Sorption of molecular hydrogen on the graphene-like matrix doped by N- and B-atoms

Хімія, фізика та технологія поверхні, 2021
The regularities of interaction of hydrogen molecules with graphene-like planes, where two carbon atoms are replaced by nitrogen or boron atoms, have been studied by the methods of quantum chemistry (DFT, B3LYP, 6-31G**).
M. T. Kartel, V. V. Lobanov, E. M. Demyanenko, Wang Bo, A. G. Grebenyuk, O. S. Karpenko   +5 more
doaj   +1 more source

Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method

Journal of Chemistry, 2013
A systematic vibrational spectroscopic assignment and analysis of tenofovir has been carried out by using FTIR and FT-Raman spectral data. The vibrational analysis was aided by electronic structure calculations—hybrid density functional methods (B3LYP/6 ...
G. R. Ramkumaar, S. Srinivasan, T. J. Bhoopathy, S. Gunasekaran   +3 more
doaj   +1 more source

LibSC: Library for Scaling Correction Methods in Density Functional Theory [PDF]

Journal of Chemical Theory and Computation, 2022
In recent years, a series of scaling correction (SC) methods have been developed in the Yang laboratory to reduce and eliminate the delocalization error, which is an intrinsic and systematic error existing in conventional density functional approximations (DFAs) within density functional theory (DFT).
Yuncai Mei, Jincheng Yu, Zehua Chen, Neil Qiang Su, Weitao Yang   +4 more
openaire   +3 more sources

On the Use of Benchmarks for Multiple Properties

Computation, 2016
Benchmark calculations provide a large amount of information that can be very useful in assessing the performance of density functional approximations, and for choosing the one to use.
Bartolomeo Civalleri, Roberto Dovesi, Pascal Pernot, Davide Presti, Andreas Savin   +4 more
doaj   +1 more source

Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states

npj Computational Materials, 2021
Multistate density functional theory (MSDFT) employing a minimum active space (MAS) is presented to determine charge transfer (CT) and local excited states of bimolecular complexes.
Ruoqi Zhao, Christian P. Hettich, Xin Chen, Jiali Gao   +3 more
doaj   +1 more source

Theoretical study on the interaction of polychlorotrifluoroethylene fragments with graphene-like planes

Хімія, фізика та технологія поверхні, 2023
The interaction of graphene with fragments of polychlorotrifluoroethylene (PCTFE) has been studied by quantum chemistry methods. Within the frameworks of the density functional theory with B3LYP exchange-correlation functional, 6-31G(d,p) basis set and ...
Yu. V. Hrebelna, E. M. Demianenko, M. I. Terets, A. G. Grebenyuk, Yu. I. Sementsov, N. V. Sigareva, S. M. Makhno, M. T. Kartel   +7 more
doaj   +1 more source

Time-dependent density-functional theory/localized density matrix method for dynamic hyperpolarizability [PDF]

The Journal of Chemical Physics, 2007
Time-dependent density-functional theory/localized density matrix method (TDDFT/LDM) was developed to calculate the excited state energy, absorption spectrum and dynamic polarizability. In the present work we generalize it to calculate the dynamic hyperpolarizabilities in both time and frequency domains.
Chen, G, Yam, CY, Wang, F
openaire   +4 more sources

Functional renormalization group and Kohn–Sham scheme in density functional theory

Physics Letters B, 2018
Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the functional ...
Haozhao Liang, Yifei Niu, Tetsuo Hatsuda
doaj   +1 more source

Quantum chemical study on the interaction of arginine with silica surface

Хімія, фізика та технологія поверхні, 2021
The structure and energy characteristics of structures formed during arginine adsorption on silica surface from aqueous solution were studied by the density functional theory (B3LYP) method using a valence-split basis set         6-31++G(d,p) within the
A. A. Kravchenko, E. M. Demianenko, A. G. Grebenyuk, M. I. Terets, M. G. Portna, V. V. Lobanov   +5 more
doaj   +1 more source