Richard Dronskowski
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View article: Anderson’s negative- <i>U</i> chemistry in amorphous silicon nitride: A complex system approach
Anderson’s negative- <i>U</i> chemistry in amorphous silicon nitride: A complex system approach Open
P. W. Anderson introduced a negative- U (i.e., attractive electron-electron interaction) to describe the scarcity of singly occupied spin states in amorphous materials. To uncover the underlying chemistry behind this phenomenon, we combine…
View article: Antibonding and electronic instabilities in GdRu <sub>2</sub> X <sub>2</sub> (X = Si, Ge, and Sn): a new pathway toward developing centrosymmetric skyrmion materials
Antibonding and electronic instabilities in GdRu <sub>2</sub> X <sub>2</sub> (X = Si, Ge, and Sn): a new pathway toward developing centrosymmetric skyrmion materials Open
This work demonstrates how chemical bonding and electronic instabilities enable a new framework for understanding and developing skyrmions under desired conditions that would otherwise be impossible.
View article: Chemical Bonding Trends in Y <sub>2</sub> <i>M</i> <sub>3</sub> Si <sub>5</sub> ( <i>M</i> = Mn–Cu, Tc–Pd, Re–Pt): A Study within the Broad <i>R</i> <sub>2</sub> <i>M</i> <sub>3</sub> <i>X</i> <sub>5</sub> Intermetallic Family
Chemical Bonding Trends in Y <sub>2</sub> <i>M</i> <sub>3</sub> Si <sub>5</sub> ( <i>M</i> = Mn–Cu, Tc–Pd, Re–Pt): A Study within the Broad <i>R</i> <sub>2</sub> <i>M</i> <sub>3</sub> <i>X</i> <sub>5</sub> Intermetallic Family Open
A comparative analysis of the chemical bonding in the Y2M3Si5 (M = Mn-Cu, Tc-Pd, Re-Pt) intermetallic compounds is presented, aiming at elucidating the chemical factors governing their crystal…
View article: Synthesis and Characterization of the Ternary Carbodiimide Na <sub>2</sub> Hf(NCN) <sub>3</sub>
Synthesis and Characterization of the Ternary Carbodiimide Na <sub>2</sub> Hf(NCN) <sub>3</sub> Open
Na 2 Hf(NCN) 3 was prepared via a solid‐state metathesis reaction between Na 2 NCN and HfCl 4 . Its crystal structure was determined from powder X‐ray diffraction data and found to crystallize in a low‐symmetry variant of the [NiAs] type w…
View article: Reply to Comment on ‘Chemical bonding in phase-change chalcogenides’
Reply to Comment on ‘Chemical bonding in phase-change chalcogenides’ Open
The above comment on our article (Müller et al 2025 J. Phys.: Condens. Matter 36 325706) criticizes our assignment of the chemical bond in phase-change chalcogenides, such as GeTe, as electron-rich (‘hypervalent’). The authors claim that t…
View article: <scp>LOPOSTER</scp>: A Cascading Postprocessor for <scp>LOBSTER</scp>
<span>LOPOSTER</span>: A Cascading Postprocessor for <span>LOBSTER</span> Open
The computer program LOPOSTER, available via GitHub, is introduced, capable of postprocessing the LOBSTER code results. LOPOSTER is designed to be particularly effective for analyzing large datasets with over 10,000 interactions and enormo…
View article: Magnetic Superexchange and Mott Insulator Mechanisms in Cubic Perovskites: From First-Principles to Canonical Models
Magnetic Superexchange and Mott Insulator Mechanisms in Cubic Perovskites: From First-Principles to Canonical Models Open
The ground state of many insulating, open-shell transition-metal perovskites with a 180° metal-ligand-metal bridge is antiferromagnetic (AFM), as predicted by Anderson's superexchange interaction or Hubbard's model. These well-established,…
View article: Everything you always wanted to know about the Debye–Waller factor but were afraid to ask
Everything you always wanted to know about the Debye–Waller factor but were afraid to ask Open
Combining improved diffraction methods, modeling approaches and advanced computations allows for a detailed understanding of atomic thermal motions in crystals. Thus, the Topical Review by Hoser & Madsen [(2025). IUCrJ 12, 421-434] covers …
View article: Learning Self-Supervised Representations of Powder-Diffraction Patterns
Learning Self-Supervised Representations of Powder-Diffraction Patterns Open
The potential of machine learning (ML) models for predicting crystallographic symmetry information from single-phase powder X-ray diffraction (XRD) patterns is investigated. Given the scarcity of large, labeled experimental datasets, we tr…
View article: Learning Self-Supervised Representations of Powder-Diffraction Patterns
Learning Self-Supervised Representations of Powder-Diffraction Patterns Open
The potential of machine learning (ML) models for predicting crystallographic symmetry information from single-phase powder X-ray diffraction (XRD) patterns is investigated. Given the scarcity of large, labeled experimental datasets, we tr…
View article: The Missing Tb<sub>2</sub>O<sub>2</sub>NCN Compound: Synthesis, Characterization, and Luminescent Properties
The Missing Tb<sub>2</sub>O<sub>2</sub>NCN Compound: Synthesis, Characterization, and Luminescent Properties Open
Advances in the synthetic methods often lead to the discovery of new materials, and nitridocarbonates based on the NCN 2− anion are no exception. Recent momentum in preparation processes and improved understanding of the chemistry of these…
View article: Experimental and Theoretical Force Constants as Meaningful Indicator for Interatomic Bonding Characteristics and the Specific Case of Elemental Antimony
Experimental and Theoretical Force Constants as Meaningful Indicator for Interatomic Bonding Characteristics and the Specific Case of Elemental Antimony Open
Stable Sb exhibits a rhombohedral structure, often referred to as distorted primitive cubic, with each Sb atom having three short and three longer first neighbor bonds. However, this crystal structure can also be interpreted as being layer…
View article: Thermometer or freezer: dual functionality in a 2D mixed-anion terbium(<scp>iii</scp>) oxide carbodiimide
Thermometer or freezer: dual functionality in a 2D mixed-anion terbium(<span>iii</span>) oxide carbodiimide Open
Tb 2 O 2 NCN offers a conjunction of luminescent thermometry and magnetocaloric effects. Due to two competing effects of thermal quenching, Tb 2 O 2 NCN may be used in low-temperature sensing, and it also lends itself to magnetic refrigera…
View article: Orbital-based bonding analysis in solids
Orbital-based bonding analysis in solids Open
The wave function remains central to understanding chemical bonding, with orbitals allowing to analyse various interactions most conveniently, as exemplified for molecular solids using the LOBSTER package extracting them from plane-wave ca…
View article: Differences and similarities in the chemical bonding of intermetallic phases in the Ca–Al–Pt system
Differences and similarities in the chemical bonding of intermetallic phases in the Ca–Al–Pt system Open
The intermetallic Ca–Al–Pt system shows diverse features – structurally and quantum-chemically – that are examined using the Crystal Orbital Bond Index and Löwdin charges. This analysis is complemented by the newly introduced ab initio oxi…
View article: Multievent Correlation with Neutron Volume Detectors
Multievent Correlation with Neutron Volume Detectors Open
The development of advanced volume detectors for neutron time-of-flight diffractometers offers exciting new possibilities. This work takes advantage of these advances by implementing a novel data preprocessing algorithm, exemplified for th…
View article: Celebrating the Life and Scientific Legacy of Professor Francis J. DiSalvo
Celebrating the Life and Scientific Legacy of Professor Francis J. DiSalvo Open
View article: Atomic-scale study on core-shell Cu precipitation in steels: atom probe tomography and ab initio calculations
Atomic-scale study on core-shell Cu precipitation in steels: atom probe tomography and ab initio calculations Open
The present work investigates the atomic interactions among Cu, Al, and Ni elements in bcc-iron matrix, focusing on the formation mechanism of nano-sized core-shell Cu precipitates. Using a combination of atom probe tomography (APT), densi…
View article: Multidimensional Rietveld refinement of high-pressure neutron diffraction data of PbNCN
Multidimensional Rietveld refinement of high-pressure neutron diffraction data of PbNCN Open
High-pressure neutron powder diffraction data from PbNCN were collected on the high-pressure diffraction beamline SNAP located at the Spallation Neutron Source (SNS) of Oak Ridge National Laboratory (Tennessee, USA). The diffraction data w…
View article: Chemical bonding in phase-change chalcogenides
Chemical bonding in phase-change chalcogenides Open
Almost all phase-change memory materials (PCM) contain chalcogen atoms, and their chemical bonds have been denoted both as ‘electron-deficient’ [sometimes referred to as ‘metavalent’] and ‘electron-rich’ [‘hypervalent’, multicentre]. The l…
View article: Neutron diffraction: a primer
Neutron diffraction: a primer Open
Because of the neutron’s special properties, neutron diffraction may be considered one of the most powerful techniques for structure determination of crystalline and related matter. Neutrons can be released from nuclear fission, from spall…
View article: CSD 2325926: Experimental Crystal Structure Determination
CSD 2325926: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: CSD 2306778: Experimental Crystal Structure Determination
CSD 2306778: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: CSD 2306779: Experimental Crystal Structure Determination
CSD 2306779: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: Synthesis, characterization and chemical bonding analysis of the quaternary cyanamides Li<sub>2</sub>MnHf<sub>2</sub>(NCN)<sub>6</sub> and Li<sub>2</sub>MnZr<sub>2</sub>(NCN)<sub>6</sub>
Synthesis, characterization and chemical bonding analysis of the quaternary cyanamides Li<sub>2</sub>MnHf<sub>2</sub>(NCN)<sub>6</sub> and Li<sub>2</sub>MnZr<sub>2</sub>(NCN)<sub>6</sub> Open
Two novel metal cyanimides have been prepared via solid-state metathesis reactions. In-depth structural analysis supported by DFT calculations probes the bonding in these phases and highlights the flexibility of the NCN 2− moiety.
View article: CSD 2232293: Experimental Crystal Structure Determination
CSD 2232293: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: Exploring the Structure and Properties of VwSeyTe2−y Mixed Crystals in the VTe2–VSe2 System
Exploring the Structure and Properties of VwSeyTe2−y Mixed Crystals in the VTe2–VSe2 System Open
Vanadium (IV) chalcogenide materials are of increasing interest for use in catalysis and energy conversion-related applications. Since no ternary compounds are yet known in the V–Se–Te system, we studied ternary VwSeyTe2−y (w = 1.10, 1.13;…
View article: Exploring the Structure and Properties of V<sub>w</sub>Se<sub>y</sub>Te<sub>2–y </sub>Mixed Crystals in the VTe2–VSe2 System
Exploring the Structure and Properties of V<sub>w</sub>Se<sub>y</sub>Te<sub>2–y </sub>Mixed Crystals in the VTe2–VSe2 System Open
Vanadium(IV) chalcogenide materials are of increasing interest for use in catalysis and energy conversion-related applications. Since no ternary compounds are yet known in the V–Se–Te system, we studied ternary VwSeyTe2–y (w = 1.10, 1.13; …
View article: On the Nonexistence of “InNCN” as an Indium Cyanamide for Industrial-Grade CO2 Electroreduction to Formic Acid
On the Nonexistence of “InNCN” as an Indium Cyanamide for Industrial-Grade CO2 Electroreduction to Formic Acid Open
A recent paper in the field of chemical catalysis claims a new solid-state phase dubbed “InNCN” of which neither chemical analysis nor yield are known. Based on the chemical valence rules and the sparse published structural information, it…
View article: Interpenetration Phenomena via Anion Template Effects in Fe(II) and Co(II) Coordination Networks with a Bis-(1,2,4-triazole) Ligand
Interpenetration Phenomena via Anion Template Effects in Fe(II) and Co(II) Coordination Networks with a Bis-(1,2,4-triazole) Ligand Open
Seven new coordination networks, [Fe(tbbt)3](BF4)2 (1), [Co(tbbt)3](BF4)2 (2), [Fe(tbbt)3](ClO4)2 (3), [Co(tbbt)3](ClO4)2 (4), [Fe(NCS)2(tbbt)2] (5), [Co(NCS)2(tbbt)2] (6), and [Fe(H2O)2(tbbt)2]Br2·2H2O (7), were synthesized with the linke…