The energy landscape of magnetic materials

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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 ...

The CO2/CO electroreduction reaction (CO2RR/CORR) to liquid products presents an enticing pathway to store intermittent renewable electricity. However, the selectivity for desirable high-value C3 products, such as n-propanol, remains unsatisfactory in the ...

Quantum spin liquids (QSLs) have become a key area of research in magnetism due to their remarkable properties, such as long-range entanglement, fractional excitations, and topologically protected phenomena. Recently, the search for QSLs has expanded into ...

Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be applied directly to predict the desired properties or combined explicitly w ...

We investigate the gas-phase structure of the neutral pentaalanine peptide. The IR spectrum in the 340-1820 cm-1 frequency range is obtained by employing supersonic jet cooling, infrared multiphoton dissociation, and vacuum-ultraviolet action spectroscopy. ...

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

The success of Density Functional Theory (DFT) is partly due to that of simple approximations, such as the Local Density Approximation (LDA), which uses results of a model, the homogeneous electron gas, to simulate exchange-correlation effects in real mate ...

Angle-resolved photoelectron spectroscopy is an extremely powerful probe of materials to access the occupied electronic structure with energy and momentum resolution. However, it remains blind to those dynamic states above the Fermi level that determine te ...

Using density-functional theory (DFT) band-structure calculations, we study the crystal structure, lattice dynamics, and magnetic interactions in the Shastry-Sutherland magnet SrCu2(BO3)(2) under pressure, concentrating on experimentally relevant pressures ...

Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic fluctuations, and proto ...

This has led to a proliferation of alternative ways to convert an atomic structure into an input for a machine-learning model. We introduce an abstract definition of chemical environments that is based on a smoothed atomic density, using a bra-ket notation ...

In this thesis I study the synthesis and basic physical properties characterization on 3

d

, 4

d

and 5

d

transition metal compounds. Great success has been obtained in 3

d

transition metal compounds, in which the electric states are well localized due t ...

We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX(3) upon variations of the monovalent and bivalent cations ...

Organic and inorganic lead halogen perovskites, and in particular, CH3NH3PbI3, have during the last years emerged as a class of highly efficient solar cell materials. Herein we introduce metalorganic halogen perovskite materials for energy-relevant applica ...

We present a joint experimental and theoretical study on the desolvation of Ba+ cations in 4He nanodroplets excited via the 6p 6s transition. The experiments reveal an efficient desolvation process yielding mainly bare Ba+ cations and Ba+Hen exciplexes wit ...

This thesis focuses on the commissioning and characterization of HARMONIUM, an ultrafast tunable EUV source based on high-harmonic generation for performing photoelectron spectroscopy of liquids. In ultrafast photoelectron spectroscopy a short pump pulse i ...

synthesized and characterized by H-1, C-13, P-31 NMR and IR spectroscopies. The reaction of MnCl2 center dot 4H(2)O with L led to the formation of a new 3D system {MnL2Cl2}(n)center dot 34CH(3)OH (C-1). X-ray crystallographic data revealed that the ligand ...

We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods currently available, na ...

The adsorption of atomic H above the carbon buffer layer in the graphene/SiC(0001) interface system is investigated within density functional theory through a set of realistic interface models that do not impose large artificial strains on the graphene. We ...

The energy landscape of magnetic materials

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

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Dynamics of K2Ni2(SO4)3 governed by proximity to a 3D spin liquid model

Electronic Excited States from Physically Constrained Machine Learning

Indication of 310-Helix Structure in Gas-Phase Neutral Pentaalanine

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Connector theory for reusing model results to determine materials properties

Excited-state band structure mapping

SrCu2(BO3)(2) under pressure: A first-principles study

Ab initio thermodynamics of liquid and solid water

Atom-density representations for machine learning

Synthesis and Physical Properties of 3d, 4d and 5d Transition Metal Compounds

Valence and conduction band tuning in halide perovskites for solar cell applications

Effect of metal cation replacement on the electronic structure of metalorganic halide perovskites: Replacement of lead with alkaline-earth metals

Dynamics of photoexcited Ba+ cations in 4He nanodroplets

Ultrafast Photoelectron Spectroscopy of Liquid Samples

Synthesis, structural determination, theoretical studies and catalytic activity of Mn(II) complex of N-isonicotinyl phosphoric triamide ligand

Renormalization of myoglobin-ligand binding energetics by quantum many-body effects

First-principles study of H adsorption on graphene/SiC(0001)