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| Issue | Title | |
| Vol 7, No 1 (2016): Special Issue: Proceedings of the 12th Biennial International Conference “Advanced Carbon Nanostructures” (ACNS’2015) | Comparative Raman study of photo-oligomer stability in the donor-acceptor fullerene complex {Pt(dbdtc)2}·C60 and pristine C60 | Abstract PDF (Eng) similar documents |
| K. P. Meletov, J. Arvanitidis, D. Christofilos, G. Kourouklis | ||
| "... temperature in the molecular donor-acceptor fullerene complex {Pt(dbdtc)2}·C60 (C60 complex with platinum ..." | ||
| Vol 7, No 1 (2016): Special Issue: Proceedings of the 12th Biennial International Conference “Advanced Carbon Nanostructures” (ACNS’2015) | Pressure-assisted photopolymerization in the molecular donor-acceptor fullerene complex {Cd(dedtc)2}2C60 | Abstract PDF (Eng) similar documents |
| K. P. Meletov, J. Arvanitidis, D. Christofilos, G. Kourouklis | ||
| "... The pressure-assisted photopolymerization in the fullerene complex {Cd(dedtc)2}2·C60 (fullerene ..." | ||
| Vol 7, No 1 (2016): Special Issue: Proceedings of the 12th Biennial International Conference “Advanced Carbon Nanostructures” (ACNS’2015) | TEM study of structure of graphene layers in shungite carbon | Abstract PDF (Eng) similar documents |
| V. V. Kovalevski, I. A. Moshnikov | ||
| Vol 7, No 3 (2016) | Asymmetric molecular diode energy calculation using Extended Hückel and Parametric method | Abstract PDF (Eng) similar documents |
| A. Mallaiah, G. N. Swamy, K. Padmapriya | ||
| "... of frontier orbitals, the highest occupied molecular orbitals, lowest unoccupied molecular (HOMO-LUMO ..." | ||
| Vol 8, No 4 (2017) | Calculations of the onset temperature for tunneling in multispin systems | Abstract PDF (Eng) similar documents |
| S. M. Vlasov, P. F. Bessarab, V. M. Uzdin, H. J´onsson | ||
| "... the over-the-barrier mechanism. An application to a monomer and a dimer of molecular magnets containing ..." | ||
| Vol 5, No 6 (2014) | Hydrogen adsorption properties of metal-organic frameworks within the density-functional based tight-binding approach | Abstract PDF (Eng) similar documents |
| Bassem Assfour, Thaer Assaad, Adnan Odeh | ||
| "... using molecular dynamics (MD) simulation. MD simulations were performed within the density functional ..." | ||
| Vol 16, No 2 (2025) | Alcohol dehydrogenase: molecular dynamics study of conformational and orientational behaviour of the enzyme in complex with nad during sorption on the surface of electrode materials using graphite as an example | Abstract PDF (Eng) similar documents |
| I. A. Baigunov, Kh. T. Kholmurodov, P. P. Gladyshev | ||
| "... In this work, computer molecular dynamics (MD) studies of the orientation and structural ..." | ||
| Vol 9, No 1 (2018) | Crystal structure and Raman spectra of molecular complex {Cd(Et2dtc)}2·DABCO ·C60·(DABCO)2 at high pressure | Abstract PDF (Eng) similar documents |
| A. V. Kuzmin, D. V. Konarev, S. S. Khasanov, K. P. Meletov | ||
| "... The crystal structure of the molecular donor-acceptor complex {Cd(Et2dtc)}2·DABCO ·C60·(DABCO)2 ..." | ||
| Vol 12, No 5 (2021) | Modeling the evolution of surface nanobubbles | Abstract PDF (Eng) similar documents |
| I. A. Nesterenko, I. Y. Popov | ||
| Vol 2, No 3 (2011) | The features of structure transformation caused by nano-burnishing process | Abstract PDF (Eng) similar documents |
| A. I. Dmitriev, A. Yu. Nikonov, V. P. Kuznetsov | ||
| "... In the paper the method of molecular dynamics is used to investigate the features of structure ..." | ||
| Vol 2, No 2 (2011) | Simulation of structural transformations in copper nanoparticles under collision | Abstract PDF (Eng) similar documents |
| A. Yu. Smolin, N. V. Roman, K. P. Zolnikov, S. G. Psakhie, V. K. Kedrinskii | ||
| "... performed by molecular dynamics method. The inter-atomic interaction was described within the embedded atom ..." | ||
| Vol 2, No 2 (2011) | Molecular-dynamic investigation of contact interaction of pure metals | Abstract PDF (Eng) similar documents |
| A. Yu. Nikonov, A. I. Dmitriev, S. G. Psakhie | ||
| "... In using the method of molecular dynamics simulation of contact interaction between the copper ..." | ||
| Vol 12, No 3 (2021) | The F-index and coindex of V-Phenylenic Nanotubes and Nanotorus and their molecular complement graphs | Abstract PDF (Eng) similar documents |
| M. S.Y. Alsharafi, A. Q. Alameri | ||
| "... which often appear in drug molecular graphs. In this paper, we studied the F-index and F-coindex ..." | ||
| Vol 10, No 4 (2019) | Investigation of physicochemical properties and radiation resistance of fullerene and endohedral metallofullerene derivatives under the ionizing radiation influence | Abstract PDF (Eng) similar documents |
| M. V. Suyasova, A. A. Borisenkova, V. A. Shilin, V. P. Sedov, D. N. Orlova | ||
| "... ), derivatives C60(OH)(30) and Me@C2n(OH)30−40 (Me = Sm, Eu, Gd, Tb, Ho, Fe, Co), and complexes ..." | ||
| Vol 12, No 6 (2021) | Temperature dependence of recombination radiation in semiconductor nanostructures with quantum dots containing impurity complexes | Abstract PDF (Eng) similar documents |
| V. D. Krevchik, A. V. Razumov, M. B. Semenov, I. M. Moyko, A. V. Shorokhov | ||
| "... -dimensional structure, containing impurity complexes “A++e” (a hole localized on a neutral acceptor ..." | ||
| Vol 14, No 6 (2023) | Molecular dynamics simulation of the rearrangement of polyampholyte conformations on the surface of a charged oblate metal nanospheroid in a microwave electric field | Abstract PDF (Eng) similar documents |
| N. Yu. Kruchinin | ||
| "... Using molecular dynamics, the rearrangement of the conformational structure of polyampholytes ..." | ||
| Vol 14, No 2 (2023) | Study of ion partitioning in nanoporous materials by analytical approach and molecular modeling | Abstract PDF (Eng) similar documents |
| J. Dweik, M. Koabazb | ||
| "... such as Monte Carlo (GCMC) and classical molecular dynamics (MD). These techniques are used to study ..." | ||
| Vol 14, No 2 (2023) | Modeling the rarefied gas thermal conductivity in nanochannels | Abstract PDF (Eng) similar documents |
| V. Ya. Rudyak, E. V. Lezhnev | ||
| "... was calculated by the method of the stochastic molecular modelling. It was established that the thermal ..." | ||
| Vol 15, No 1 (2024) | Molecular dynamics study of nanofluids viscosity with carbon tubes | Abstract PDF (Eng) similar documents |
| V. Ya. Rudyak, S. L. Krasnolutskii, E. V. Lezhnev | ||
| "... The purpose of this paper is molecular dynamics simulation of viscosity of benzene-based ..." | ||
| Vol 12, No 5 (2021) | Energy relaxation in molecular systems containing salt ions | Abstract PDF (Eng) similar documents |
| M. A. Baranov, E. N. Velichko, E. K. Nepomnyashchaya, I. V. Pleshakov | ||
| "... In this paper, we consider relaxation processes in molecular systems containing single biomolecule ..." | ||
| Vol 5, No 4 (2014) | Electronic structure and stabilization of C60 fullerene encapsulating actinide atom | Abstract PDF (Eng) similar documents |
| M. V. Ryzhkov, A. L. Ivanovskii, B. Delley | ||
| "... the DFT based Dmol3 method. In order to perform calculations for these complexes’ electronic structures ..." | ||
| Vol 2, No 3 (2011) | Thermal expansion coefficient for copper nanoclusters by molecular-dynamic method | Abstract similar documents |
| E. I Golovneva, I. F. Golovnev, V. M. Fomin | ||
| "... In the work it is carried out the molecular-dynamic research of thermal expansion linear ..." | ||
| Vol 2, No 3 (2011) | The modeling of SiC phases on basis of nanostructures | Abstract similar documents |
| E. A. Belenkov, E. N. Agalyamova, V. A. Greshnyakov | ||
| "... by molecular mechanics methods and semiempirical quantum-mechanical methods; the structural parameters and some ..." | ||
| Vol 2, No 2 (2011) | Molecular dynamics investigation of deformation response of thin-film metallic nanostructures under heating | Abstract PDF (Eng) similar documents |
| I. S. Konovalenko, K. P. Zolnikov, S. G. Psakhie | ||
| "... Molecular dynamics simulation of nanostructure behavior under impulse heating is carried out ..." | ||
| Vol 4, No 5 (2013) | Accurate energy conservation in molecular dynamics simulation | Abstract PDF (Eng) similar documents |
| O. A. Zolotov, V. E. Zalizniak | ||
| "... In molecular dynamics, Hamiltonian systems of differential equations are numerically integrated ..." | ||
| Vol 9, No 3 (2018) | Possibility of drug delivery due to hydrogen bonds formation in nanodiamonds and doxorubicin: molecular modeling | Abstract PDF (Eng) similar documents |
| A. N. Bokarev, I. L. Plastun | ||
| "... and structure of molecular complex which is formed due to interaction between doxorubicin and nanodiamonds ..." | ||
| Vol 13, No 3 (2022) | Assessment of structural changes in proteins and surrounding water molecules in solution according to SAXS and MD data | Abstract PDF (Eng) similar documents |
| A. V. Smirnov, A. M. Semenov, Yu. B. Porozov, B. A. Fedorov | ||
| "... The SASPAR program for calculation of SAXS of proteins in solution uses trajectories of molecular ..." | ||
| Vol 11, No 3 (2020) | Stochastic molecular modeling the transport coefficients of rarefied gas and gas nanosuspensions | Abstract PDF (Eng) similar documents |
| V. Ya. Rudyak, E. V. Lezhnev | ||
| "... The subject of this paper is the stochastic molecular modelling of the transport coefficients ..." | ||
| Vol 5, No 1 (2014) | Topological mechanochemistry of graphene | Abstract PDF (Eng) similar documents |
| E. F. Sheka, V. A. Popova, N. A. Popova | ||
| "... in the course of the mechanochemical reaction. Basing on the molecular theory of graphene, the effects ..." | ||
| Vol 4, No 2 (2013) | Miscibility studies of PVC/PMMA blends in Tetrahydrofuran by viscosity, density, refractive index and ultrasonic velocity method | Abstract PDF (Eng) similar documents |
| Gautam Kumar Sah, Ashok Kumar Gupta | ||
| "... parameters μ and α proposed by Chee and Sun et al. to identify the molecular interaction arising ..." | ||
| Vol 4, No 5 (2013) | Miscibility studies of PC/PMMA blends in Tetrahydrofuran by Viscometry, FTIR and SEM analysis | Abstract PDF (Eng) similar documents |
| Ashok kumar Gupta, kumar sah Gautam | ||
| "... and Sun et al. to identify the molecular interaction arising in solutions of the mentioned polymer blends ..." | ||
| Vol 9, No 3 (2018) | Molecular dynamics simulation of fluid viscosity in nanochannels | Abstract PDF (Eng) similar documents |
| V. Rudyak, A. Belkin | ||
| "... The viscosity of fluids in a plane nanochannel has been studied by molecular dynamics method ..." | ||
| Vol 7, No 6 (2016) | Silicene is a phantom material | Abstract PDF (Eng) similar documents |
| E. F. Sheka | ||
| "... tetrels analogues from the viewpoint of the spin molecular theory taking into account the electron ..." | ||
| Vol 2, No 4 (2011) | Simulation of flows in nanochannels by the molecular dynamics method | Abstract similar documents |
| V. Ya. Rudyak, A. A. Belkin, V. V. Egorov, D. A. Ivanov | ||
| "... On the basis of molecular dynamics method the algorithm for the first time enables to simulate ..." | ||
| 1 - 34 of 34 Items | ||
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