Search Results - "Smirnov, Konstantin S."

Effects of Surface Charge Distribution and Electrolyte Ions on the Nonlinear Spectra of Model Solid-Water Interfaces by Smirnov, Konstantin S

“…Molecular dynamics simulations of model charged solid/water interfaces were carried out to provide insight about the relationship between the second-order…”
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Unraveling the Structure–Raman Spectra Relationships in V2O5 Polymorphs via a Comprehensive Experimental and DFT Study by Smirnov, Mikhail B, Roginskii, Evgenii M, Smirnov, Konstantin S, Baddour-Hadjean, Rita, Pereira-Ramos, Jean-Pierre

“…Vanadium pentoxide polymorphs (α-, β-, γ′-, and ε′-V2O5) have been studied using the Raman spectroscopy and quantum-chemical calculations based on density…”
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A Spectroscopic Study of Tautomeric Equilibrium of Salicylideneaniline in ZSM-5 Zeolites by Hureau, Matthieu, Moissette, Alain, Smirnov, Konstantin S

“…Salicylideneaniline (SA) sorbed in cation-exchanged M-ZSM-5 (M = H⁺, Li⁺, Na⁺, K⁺, Rb⁺, Cs⁺ and Zn ) zeolites was studied by spectroscopic techniques assisted…”
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A Molecular Dynamics Study of Structure and Short-time Dynamics of Water in Kaolinite by Smirnov, Konstantin S, Bougeard, Daniel

“…The method of molecular dynamics was used to investigate the structure and short-time dynamics of the interlayer water molecules in kaolinite structures with…”
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A Computational and Spectroscopic Study of the Electronic Structure of V2O5‑Based Cathode Materials by Roginskii, Evgenii M, Smirnov, Mikhail B, Smirnov, Konstantin S, Baddour-Hadjean, Rita, Pereira-Ramos, Jean-Pierre, Smirnov, Alexander N, Davydov, Valery Yu

“…The electronic structure of α-V2O5, γ′-V2O5, and γ-MeV2O5 (Me = Li, Na) bronzes is studied by quantum-chemical calculations completed by spectroscopic…”
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Unraveling the Structure-Raman Spectra Relationships in V 2 O 5 Polymorphs via a Comprehensive Experimental and DFT Study by Smirnov, Mikhail B, Roginskii, Evgenii M, Smirnov, Konstantin S, Baddour-Hadjean, Rita, Pereira-Ramos, Jean-Pierre

“…Vanadium pentoxide polymorphs (α-, β-, γ'-, and ε'-V O ) have been studied using the Raman spectroscopy and quantum-chemical calculations based on density…”
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Computation of Charge Distribution and Electrostatic Potential in Silicates with the Use of Chemical Potential Equalization Models by Verstraelen, Toon, Sukhomlinov, Sergey V, Van Speybroeck, Veronique, Waroquier, Michel, Smirnov, Konstantin S

“…New parameters for the electronegativity equalization model (EEM) and the split-charge equilibration (SQE) model are calibrated for silicate materials, based…”
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Structural Model and Computer Modeling Study of Allophane by Creton, Benoit, Bougeard, Daniel, Smirnov, Konstantin S, Guilment, Jean, Poncelet, Olivier

“…A model of an allophane nanoball is proposed. The model structure is characterized by a Si/Al ratio of 0.49, has external and internal diameters of 50 and 40…”
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Water behaviour in nanoporous aluminosilicates by Smirnov, Konstantin S, Bougeard, Daniel

“…This paper briefly reviews results of molecular dynamics simulation studies of water confined in nanoporous aluminosilicates. The behaviour of confined…”
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Combined Spectroscopic and Modeling Study of trans-Stilbene Molecule in Cation-Exchanged ZSM-5 Zeolites by Hureau, Matthieu, Moissette, Alain, Smirnov, Konstantin S, Jobic, Hervé

“…A variety of spectroscopic methods and molecular modeling were used to characterize trans-stilbene ( t- St) molecules sorbed in aluminum rich M-ZSM-5 zeolites…”
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Effect of resonance dipole–dipole interaction on spectra of adsorbed SF6 molecules by Dobrotvorskaia, Anna N., Kolomiitsova, Tatiana D., Petrov, Sergey N., Shchepkin, Dmitriy N., Smirnov, Konstantin S., Tsyganenko, Alexey A.

“…[Display omitted] •Spectra of adsorbed SF6 depend on the mutual arrangement of interacting molecules.•Adsorbed molecules form an one-dimensional (1D) and…”
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Molecular Dynamics Study of Hydrated Imogolite. 1. Vibrational Dynamics of the Nanotube by Creton, Benoît, Bougeard, Daniel, Smirnov, Konstantin S, Guilment, Jean, Poncelet, Olivier

“…An atomistic model of imogolite was defined and tested in molecular dynamics simulations. The model is based on the structure by Cradwick et al. (Nature, Phys…”
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Calculation of off-resonance Raman scattering intensities with parametric models by Bougeard, Daniel, Smirnov, Konstantin S.

“…The paper reviews applications of parametric models for calculations of the Raman scattering intensity of materials with the main emphasis on the performance…”
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Vibrational Spectra and Structure of Kaolinite:  A Computer Simulation Study by Bougeard, Daniel, Smirnov, Konstantin S, Geidel, Ekkehard

“…The structure and vibrational spectra of kaolinite have been investigated by the joint use of vibrational spectroscopic techniques and of computational…”
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Molecular dynamics study of the vibrational pattern of ring structures in the Raman spectra of vitreous silica by To, Thi Thao, Bougeard, Daniel, Smirnov, Konstantin S.

“…Raman scattering spectra of silica glass models were studied by means of molecular dynamics computer simulation. The study principally aimed at the inspection…”
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Electro-Optical Parameters for Computation of Nonresonance Raman Scattering Intensities of Peptides by Gupta, Vineet, Smirnov, Konstantin S, Bougeard, Daniel, Tandon, Poonam

“…A set of electro-optical parameters (EOPs) of cylindrical zero-order bond polarizability model (BPM) for chemical bonds found in peptides was obtained from the…”
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Electro-optical Parameters of Bond Polarizability Model for Aluminosilicates by Smirnov, Konstantin S, Bougeard, Daniel, Tandon, Poonam

“…Electro-optical parameters (EOPs) of bond polarizability model (BPM) for aluminosilicate structures were derived from quantum-chemical DFT calculations of…”
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Quantum-chemical derivation of electro-optical parameters for alkanes by Smirnov, Konstantin S., Bougeard, Daniel

“…An approach for deriving the bond electro‐optical parameters (EOPs) of the bond polarizability model (BPM) from quantum‐chemical calculations is proposed. The…”
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Confinement of Acetonitrile Molecules in Mordenite. A Computer Modeling Study by Smirnov, Konstantin S, Thibault-Starzyk, Frédéric

“…Adsorption and dynamics of acetonitrile molecules in mordenite zeolite have been studied by a combination of molecular dynamics and electronegativity…”
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Inelastic neutron scattering spectra of zeolite frameworks – experiment and modeling by Jobic, Hervé, Smirnov, Konstantin S., Bougeard, Daniel

“…Inelastic neutron scattering spectra of silicalite, Na-ZSM-5, zeolites X, and Y are measured and compared with the spectra obtained by molecular dynamics…”
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