A new article: QM/MM Dynamics Study of the Augmenting Effects of Reduced Graphene Oxide Towards the Butadiene Acrylonitrile Copolymer Matrix and Self-Repair of the Enhancer

www.mdpi.com/2079-4991/16...

#chemistry #theoretical #quantum #qmmm #CP2K #dynamics #theochem #compchem #organic #rGO

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…

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

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...

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

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...

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

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

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

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 ...

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

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...

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

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

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...

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

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

New preprint on introducing mixed time slicing, i.e. different number of beads for different atom kinds, within the CP2K code to accelerate path-integral molecular dynamics simulations: arxiv.org/pdf/2411.11988
#CP2K #CompChem