Multifunctional Materials Laboratory
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mfmaterials.bsky.social
Multifunctional Materials Laboratory
@mfmaterials.bsky.social
36 followers 15 following 20 posts
We combine advanced experimental and theoretical approaches in the design, synthesis and characterization of Multifunctional Materials.
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mfmaterials.bsky.social
Multifunctional Materials Laboratory @mfmaterials.bsky.social · Nov 29
mfmaterials.com

We combine advanced experimental and theoretical approaches in the design, synthesis and characterization of Multifunctional Materials.

#chemistry #quantum #theory #experiment #reaction #mechanism #metadynamics #dynamics #qmmm #materials #CP2K #MOLCAS #theochem #compchem
mfmaterials.bsky.social
A new publication - Curcumin tautomers stabilization in water and in methanol – comparing the effect of explicit solvation by using ab initio dynamical simulations

www.sciencedirect.com/science/arti...

#curcumine #cp2k #quantum #theoretical #chemistry #organic #DFT #compchem #theochem #chemsky
Curcumin tautomers stabilization in water and in methanol – comparing the effect of explicit solvation by using ab initio dynamical simulations
We employed ab initio Born−Oppenheimer molecular dynamics in order to reveal the explicit solvation effects of methanol and water on the tautomeric eq…
www.sciencedirect.com
October 4, 2025 at 8:26 PM
mfmaterials.bsky.social
An old article in Theoretical Organic Photochemistry. The multistate reaction manifold includes optimized and characterized conical intersections and intersystem crossings.

pubs.rsc.org/en/content/a...

#conicalintersection #quantum #chemistry #CASSCF #CASPT2 #MOLCAS #compchem #theochem #chemsky
Impacts of hydroxylation on the photophysics of chalcones: insights into the relation between the chemical composition and the electronic structure
A combined theoretical/experimental study of the photoreactivity of two flavylium-derived chalcones, 2,4,4′-trihydroxychalcone and 2,4′-dihydroxychalcone, at the multiconfigurational wavefunction leve...
pubs.rsc.org
July 18, 2025 at 7:23 PM
mfmaterials.bsky.social
A new article - An Ab Initio Metadynamics Study Reveals Multiple Mechanisms of Reactivity by a Primal Carbon Cluster Toward Hydrogen and Ammonia in Space

#quantum #chemistry #science #compchem #theochem #chemsky #reaction #mechanism #metadynamics #dynamics #CP2K #carbon

doi.org/10.3390/nano...
July 17, 2025 at 9:36 PM
mfmaterials.bsky.social
A new article - The Study of the Synthesis of SiC by the Carbonization of Si(111) Substrates: The Role of Native Silicon Oxide

#materials #experiment #chemistry #science #chemsky #reaction #SiC #silicon #carbon #synthesis #CVD #oxide

doi.org/10.3390/app1...
doi.org
July 17, 2025 at 9:32 PM
mfmaterials.bsky.social
A new article - A Comparative Study on Synthesizing SiC via Carbonization of Si (001) and Si (111) Substrates by Chemical Vapor Deposition

#materials #experiment #chemistry #science #chemsky #reaction #SiC #silicon #carbon #synthesis #CVD

doi.org/10.3390/ma18...
doi.org
July 17, 2025 at 9:31 PM
mfmaterials.bsky.social
A new article - A Complete Energy Model for Graphene Flake Growth with the Fewest Possible Dangling Bonds

#math #mathematics #model #quantum #chemistry #theoretical #science #compchem #theochem #chemsky #theory

doi.org/10.3390/nano...
doi.org
July 17, 2025 at 9:28 PM
mfmaterials.bsky.social
A new article - Some initial results on the reactivity of a primal carbon cluster towards ammonia in space

#quantum #chemistry #theoretical #science #compchem #theochem #chemsky #theory #reaction #mechanism #metadynamics #dynamics #CP2K

iopscience.iop.org/article/10.1...
Some initial results on the reactivity of a primal carbon cluster towards ammonia in space - IOPscience
Some initial results on the reactivity of a primal carbon cluster towards ammonia in space, Kalchevski, Dobromir Antonov, Trifonov, Dimitar, Kolev, Stefan Kolev, Popov, Valentin, Aleksandrov, Hristiyan, Dimov, Dimitar Angelov, Milenov, Teodor Ivanov
iopscience.iop.org
July 17, 2025 at 9:25 PM
mfmaterials.bsky.social
A new article - Some initial results on modification of aC:H films by UV-C irradiation

#chemistry #science #chemsky #chemistry #experiment #reaction #materials #carbon #film #thinlayer

iopscience.iop.org/article/10.1...
Some initial results on modification of aC:H films by UV-C irradiation - IOPscience
Some initial results on modification of aC:H films by UV-C irradiation, Milenov, T, Karaivanova, D, Stankova, N, Dimov, D, Trifonov, D, Kalchevski, D, Kolev, S, Kirilov, K, Valcheva, E
iopscience.iop.org
July 17, 2025 at 9:23 PM
mfmaterials.bsky.social
A new article - Modification of the structure and composition of tantalum oxynitride coatings depending on the deposition conditions

#chemistry #experiment #reaction #materials #theochem #compchem #chemsky

iopscience.iop.org/article/10.1...
Modification of the structure and composition of tantalum oxynitride coatings depending on the deposition conditions - IOPscience
Modification of the structure and composition of tantalum oxynitride coatings depending on the deposition conditions, Donkov, N, Zykova, A, Safonov, V, Dudin, S, Yakovin, S, Sawczak, M, Klein, M, Kolev, G
iopscience.iop.org
July 17, 2025 at 9:20 PM
mfmaterials.bsky.social
A new article - Some initial results on synthesis of nanoparticles from BaTiO3 by pulsed laser ablation in liquid media

#chemistry #experiment #reaction #materials #theochem #compchem #chemsky

iopscience.iop.org/article/10.1...
Some initial results on synthesis of nanoparticles from BaTiO3 by pulsed laser ablation in liquid media - IOPscience
Some initial results on synthesis of nanoparticles from BaTiO3 by pulsed laser ablation in liquid media, Balchev, I, Stankova, N, Dimov, D, Karaivanova, D, Gancheva, M, Iordanova, R, Avdeev, G, Zahariev, I, Genkov, K, Zyapkov, A, Milenov, T
iopscience.iop.org
July 17, 2025 at 9:19 PM
mfmaterials.bsky.social
Electronic density through the plane of the reactive C- - -H- - -C atomic formation of a [1,5] sigmatropic H-shift.

#theoretical #chemistry #quantum #metadynamics #dynamics #abinitio #chemsky #theochem #compchem #organic #sigmatropic #mechanism #reaction #CP2K
May 30, 2025 at 12:02 PM
mfmaterials.bsky.social
Theoretical model of the complete mechanism of carbonization of Si (001) with methane at 1423K. Quantum Metadynamics.

doi.org/10.3390/coat...

#theoretical #quantum #chemistry #mechanism #reaction #CP2K #semiconductor #silicon #carbon #theochem #compchem #chemsky
May 30, 2025 at 11:53 AM
mfmaterials.bsky.social
Organic

#organic #theoretical #quantum #chemistry #theochem #compchem #chemsky #art #digitalart #molecule
December 16, 2024 at 9:53 AM
mfmaterials.bsky.social
Mechanism of high-temperature reduction of Si-wafer's native oxide with methane.

From article: doi.org/10.1016/j.ma...

#quantum #theoretical #chemistry #theochem #compchem #chemsky #CP2K #mechanism
December 3, 2024 at 11:38 PM
mfmaterials.bsky.social
International Conference and School on Quantum Electronics 2024, Ravda, Bulgaria

Organized by the Institute of Electronics of the Bulgarian Academy of Sciences

#quantum #chemistry #theoretical #international #science #compchem #theochem #chemsky #conference
December 1, 2024 at 9:10 PM
mfmaterials.bsky.social
Discovery of the complete mechanism of formation of fullerene-like, closed-cage, carbon nanoparticles from random aggregates of atoms in space. DFTB2 metadynamics.

doi.org/10.1039/D4CP...

#theoretical #quantum #chemistry #fullerene #mechanism #carbon #nanoparticle #space #reaction #cluster #CP2K
Theoretical study on the mechanisms of formation of primal carbon clusters and nanoparticles in space
We present a theoretical study of assembling clusters and nanoparticles in space from primordial aggregations of unbound carbon atoms. Geometry optimization and SCC-DFTB dynamics methods are employed ...
doi.org
November 30, 2024 at 9:29 PM
mfmaterials.bsky.social
A Theoretical Examination of Various Complexes of a Proposed Novel Chemosensor Material—Graphene/SiC

doi.org/10.3390/chem...

The hetero material serves to distinguish planar form non-planar, conjugated pi-systems.

#theoretical #quantum #chemistry #graphene #silicon #carbon #semiconductor #CP2K
A Theoretical Examination of Various Complexes of a Proposed Novel Chemosensor Material—Graphene/SiC
The potential of semiconducting, corrugated graphene, grown on silicon carbide, as an active element in chemosensors is studied in the present work. For this purpose, the adsorption of benzene, diazep...
doi.org
November 30, 2024 at 9:27 PM
mfmaterials.bsky.social
Discovery of the complete mechanism of CVD SiC synthesis from {111} Si and methane, including two mechanisms of reduction of the native oxide. Quantum metadynamics.

doi.org/10.1016/j.ma...

#theoretical #quantum #chemistry #mechanism #reaction #CP2K #semiconductor #silicon #carbon
November 30, 2024 at 9:12 PM
mfmaterials.bsky.social
Study of the Chemical Vapor Deposition of Nano-Sized Carbon Phases on {001} Silicon: mechanisms of growth of sp2 and sp3 carbon phases.

mdpi.com/1996-1944/16...

#chemistry #quantum #theoretical #nano #carbon #mechanism #reaction #CP2K #experimental #graphene #diamond #thinlayer
Study of the Chemical Vapor Deposition of Nano-Sized Carbon Phases on {001} Silicon
Different nano-sized phases were synthesized using chemical vapor deposition (CVD) processes. The deposition took place on {001} Si substrates at about 1150–1160 °C. The carbon source was thermally de...
mdpi.com
November 30, 2024 at 12:39 PM
mfmaterials.bsky.social
mfmaterials.com

We combine advanced experimental and theoretical approaches in the design, synthesis and characterization of Multifunctional Materials.

#chemistry #quantum #theory #experiment #reaction #mechanism #metadynamics #dynamics #qmmm #materials #CP2K #MOLCAS #theochem #compchem
November 29, 2024 at 9:25 PM