Publications related to Electron configuration

Michele Ceriotti, Félix Benedito Clément Musil

Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of molecules and condense ...

2019

To bend or not to bend, the dilemma of multiple bonds

Michele Pizzochero

Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and "non-classical" bonding schemes are often invoked for their description. Here, focusing on group 14, we have perf ...

ROYAL SOC CHEMISTRY2019

Magnetic and structural properties of Ni-substituted magnetoelectric Co4Nb2O9

Henrik Moodysson Rønnow, Ivica Zivkovic, Virgile Yves Favre, Hadi Papi, Hossein Ahmadvand

The magnetic and structural properties of polycrystalline Co4-xNixNb2O9 (x = 1, 2) have been investigated by neutron powder diffraction, magnetization and heat capacity measurements, and density functional theory (DFT) calculations. For x = 1, the compound ...

2019

A Low-Power Microwave HEMT $LC$ Oscillator Operating Down to 1.4 K

Giovanni Boero, Nergiz Sahin Solmaz, Alessandro Valentino Matheoud

High-electron-mobility transistors (HEMTs) based on 2-D electron gases (2DEGs) in III-V heterostructures have superior mobility compared with the transistors of silicon-based complementary metal-oxide-semiconductor technologies. The large mobility makes th ...

2019

Crystal field, ligand field, and interorbital effects in two-dimensional transition metal dichalcogenides across the periodic table

Oleg Yazyev, Diego José Pasquier

Two-dimensional (2D) transition metal dichalcogenides (TMDs) exist in two polymorphs, referred to as 1T and 1H, depending on the coordination sphere of the transition metal atom. The broken octahedral and trigonal prismatic symmetries lead to different cry ...

IOP PUBLISHING LTD2019

The atomic-resolution crystal structure of activated [Fe]-hydrogenase

Xile Hu, Matthew Wodrich

Hydrogenases are promising templates for constructing new H-2-based catalysts. [Fe]-hydrogenase, which features an ironguanylylpyridinol (FeGP) cofactor, catalyses a reversible hydride transfer from H-2 to methenyl-tetrahydromethanopterin (methenyl-H4MPT+, ...

NATURE PUBLISHING GROUP2019

Progress in disruption prevention for ITER

Olivier Sauter, Alessandro Pau, Umar Sheikh, Mengdi Kong, Francesca Maria Poli, Ji Hyun Kim

Key plasma physics and real-time control elements needed for robustly stable operation of high fusion power discharges in ITER have been demonstrated in recent research worldwide. Recent analysis has identified the current density profile as the main drive ...

2019

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Jógvan Magnus Olsen, Pablo Jonas Baudin

The cluster perturbation series, CPS(D), for coupled cluster singles and doubles excitation energies is considered. It is demonstrated that the second-order model CPS(D-2) is identical to the configuration interaction singles with perturbative doubles, CIS ...

AMER INST PHYSICS2019

Open-Shell Nonbenzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings

Alberto Fabrizio, Daniele Passerone

Nonbenzenoid carbocyclic rings are postulated to serve as important structural elements toward tuning the chemical and electronic properties of extended polycyclic aromatic hydrocarbons (PAHs, or namely nanographenes), necessitating a rational and atomical ...

AMER CHEMICAL SOC2019

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Electron configuration

Machine Learning at the Atomic Scale

Gate-tunable Scanning Tunneling Microscope as a tool for performing single-molecule chemistry

To bend or not to bend, the dilemma of multiple bonds

Magnetic and structural properties of Ni-substituted magnetoelectric Co4Nb2O9

A Low-Power Microwave HEMT $LC$ Oscillator Operating Down to 1.4 K

Crystal field, ligand field, and interorbital effects in two-dimensional transition metal dichalcogenides across the periodic table

The atomic-resolution crystal structure of activated [Fe]-hydrogenase

Progress in disruption prevention for ITER

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Open-Shell Nonbenzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings

Graph Chatbot

Chat with Graph Search

Crystal field, ligand field, and interorbital effects in two-dimensional transition metal dichalcogenides across the periodic table

Magnetic and structural properties of Ni-substituted magnetoelectric Co4Nb2O9

Machine Learning at the Atomic Scale

A Low-Power Microwave HEMT $LC$ Oscillator Operating Down to 1.4 K

Gate-tunable Scanning Tunneling Microscope as a tool for performing single-molecule chemistry

Progress in disruption prevention for ITER

Open-Shell Nonbenzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

The atomic-resolution crystal structure of activated [Fe]-hydrogenase

To bend or not to bend, the dilemma of multiple bonds