Revisiting the electronic structure of phosphazenes

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The electron density is an important object in quantum chemistry that is crucial for many downstream tasks in drug design. Recent deep learning approaches predict the electron density around a molecule from atom types and atom positions. Most of these meth ...

Magnetic materials can display many solutions to the electronic-structure problem, corresponding to different local or global minima of the energy functional. In Hartree-Fock or density-functional theory different single-determinant solutions lead to diffe ...

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Bond between reinforcing bars and concrete plays a crucial role in the behaviour of reinforced concrete structures, often characterized by the bond stress-slip relationship. Numerous relationships exist in the literature, incorporating various parameters a ...

This paper presents a comprehensive study of hydrogenated amorphous silicon (a-Si)-based detectors, utilizing electrical characterization, Raman spectroscopy, photoemission, and inverse photoemission techniques. The unique properties of a-Si have sparked i ...

The emergence of mycelium-bonded biocomposites has been stimulated in the quest for sustainable development. These biocomposites exhibit enhanced mechanical properties through hot pressing, with mycelium playing a crucial role as both the adhesive and rein ...

DFT+U provides a convenient, cost-effective correction for the self -interaction error (SIE) that arises when describing correlated electronic states using conventional approximate density functional theory (DFT). The success of a DFT+U(+J) calculation hin ...

The ionization of the residual gas in gyrotrons causes the generation of positively charged ions and negatively charged electrons. Using the electron optics code Ariadne, it was possible to simulate the behavior of these electrons in the overall gyrotron g ...

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

Pressure-sensitive adhesives (PSAs) are polymeric films that can be adhered to and detached from surfaces without leaving residue. Researchers are looking to enhance the bond strength between PSAs and different substrates. It can be achieved by tuning PSA' ...

This thesis is dedicated to the analysis of a subclass of interfacial flows, columnlike free-interface flows, from two view angles: (i) the symmetry breaking under geometry-induced or external forces, (ii) their stability against infinitesimal disturbances ...

The thesis covers the series of questions regarding the molecular structure and charge of oil nanodroplets in water. This work proposes a mechanism responsible for the stabilization of oil nanodroplets in water, which does not involve OH- adsorption. First ...

The rising atmospheric level of carbon dioxide, CO2, contributes to climate change and poses urgent need to find scalable solutions both to decrease its emissions and to be able to recycle it, if the goals of Paris Agreement to limit the temperature rise a ...

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

A methodology for the C-H azidation of N-terminal proline-containing peptides was developed employing only commercially available reagents. Peptides bearing a broad range of functionalities and containing up to 6 amino acids were selectively azidated at th ...

Here, we present new cryogenic infrared spectra of the (Imidazole) H-n(+) (n=1,2,3) ions. The data was obtained using helium tagging infrared predissociation spectroscopy. The new results were compared with the data obtained by Gerardi et al. (Chem. Phys. ...

In the present report, homochiral hydrogen-bonded assemblies of heavily N-doped (C9H6N6) heterocyclic triimidazole (TT) molecules on an Ag(111) substrate were investigated using scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) ...

Herein we report a mild synthesis of propargyl silanes from terminal alkynes. We exploit a bromonaphthyl-substituted silane as a silylmethyl electrophile surrogate, which participates in a Sonogashira reaction after an aryl-to-alkyl Pd-migration. Twenty-se ...

Revisiting the electronic structure of phosphazenes

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Lagnet: Better Electron Density Prediction for Lcao-based Data and Drug-like Substances

The energy landscape of magnetic materials

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

Local bond-slip model based on mechanical considerations

Mobility Gaps of Hydrogenated Amorphous Silicon Related to Hydrogen Concentration and Its Influence on Electrical Performance

Investigation of mycelium film as the adhesive for poplar veneer bonding: insight into interfacial bonding mechanisms

High-throughput determination of Hubbard U and Hund J values for transition metal oxides via the linear response formalism

Study of Ionized Particles in a Gyrotron Using a Full Gyrotron Simulation Model

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Enhancement of Pressure-Sensitive Adhesive by CO2 Laser Treatment

Columnlike free-interface flows: symmetry breaking and linear instability

Resolving the charging paradox of neat oil droplets in water

Voltage-driven Reactivity of Liquid Ga and CuGa Nanoparticles for Electrocatalytic CO2 Reduction and Synthesis

Murunskite - a new class of functional material

N-Terminal Selective C-H Azidation of Proline-Containing Peptides: a Platform for Late-Stage Diversification

Structures of the (Imidazole)(n)H+ ... Ar (n=1,2,3) complexes determined from IR spectroscopy and quantum chemical calculations

Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain

Synthesis of propargyl silanes from terminal alkynes via a migratory Sonogashira reaction