Spectroscopy of confined atomic systems: effect of plasma
The effect of spatial and other external confinements on the ground and excited state energy
levels of many electron atoms, ions and exotic systems is discussed. Special emphasis is …
levels of many electron atoms, ions and exotic systems is discussed. Special emphasis is …
Stereochemistry of simple molecules inside nanotubes and fullerenes: Unusual behavior of usual systems
V Kuznetsov - Molecules, 2020 - mdpi.com
Over the past three decades, carbon nanotubes and fullerenes have become remarkable
objects for starting the implementation of new models and technologies in different branches …
objects for starting the implementation of new models and technologies in different branches …
Theoretical insight into the degradation of p-nitrophenol by OH radicals synergized with other active oxidants in aqueous solution
Q Mei, H Cao, D Han, M Li, S Yao, J **e, J Zhan… - Journal of hazardous …, 2020 - Elsevier
The degradation of p-nitrophenol (p-NP) based on OH radicals (HO∙), HO 2 radicals (HO 2∙)
and O 2 in aqueous solution was investigated using theoretical computational methods. The …
and O 2 in aqueous solution was investigated using theoretical computational methods. The …
Adiabatic-molecular dynamics generalized vertical hessian approach: a mixed quantum classical method to compute electronic spectra of flexible molecules in the …
We present a general mixed quantum classical method that couples classical molecular
dynamics (MD) and vibronic models to compute the shape of electronic spectra of flexible …
dynamics (MD) and vibronic models to compute the shape of electronic spectra of flexible …
Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional …
This paper provides an overview of recent research activities concerning the quantum-
mechanical description of structures and properties of electronically excited chromophores …
mechanical description of structures and properties of electronically excited chromophores …
Quantum technologies for climate change: Preliminary assessment
Climate change presents an existential threat to human societies and the Earth's
ecosystems more generally. Mitigation strategies naturally require solving a wide range of …
ecosystems more generally. Mitigation strategies naturally require solving a wide range of …
Enhancement of Halogen Bond Strength by Intramolecular H-Bonds
S Scheiner - The Journal of Physical Chemistry A, 2023 - ACS Publications
Quantum calculations study the potential of an intramolecular H-bond between the halogen
atom (X) of a halobenzene and a substituent placed ortho to it, to amplify the ability of X to …
atom (X) of a halobenzene and a substituent placed ortho to it, to amplify the ability of X to …
Polarizable force field for molecular ions based on the classical Drude oscillator
Development of accurate force field parameters for molecular ions in the context of a
polarizable energy function based on the classical Drude oscillator is a crucial step toward …
polarizable energy function based on the classical Drude oscillator is a crucial step toward …
Classical force fields tailored for QM applications: Is it really a feasible strategy?
Classical molecular dynamics is more and more often coupled to quantum mechanical
based techniques as a statistical tool to sample configurations of molecular systems …
based techniques as a statistical tool to sample configurations of molecular systems …
Anomalous Enhancement of Li‐O2 Battery Performance with Li2O2 Films Assisted by NiFeOx Nanofiber Catalysts: Insights into Morphology Control
It is generally understood that particle‐shaped Li2O2 is preferred in Li‐O2 batteries (LOBs)
because the dominance of Li2O2 films may lead to poor electrochemical performance. The …
because the dominance of Li2O2 films may lead to poor electrochemical performance. The …