Richard Dronskowski
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German chemist and physicist
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Richard Dronskowskichemistry Degrees
Chemistry
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Computational Chemistry
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#14
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Analytical Chemistry
#57
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Inorganic Chemistry
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Chemistry Physics
Richard Dronskowski's Degrees
- PhD Chemistry University of Münster
Why Is Richard Dronskowski Influential?
(Suggest an Edit or Addition)According to Wikipedia, Richard Dronskowski is a German chemist and physicist. He is a full professor at the RWTH Aachen University. Life Dronskowski studied chemistry and physics at the University of Münster from 1981 to 1986. He completed his chemistry diploma with Bernt Krebs and Arndt Simon in 1987. He finished his physics diploma with Ole Krogh Andersen and Johannes Pollmann in 1989. He received his doctorate under supervision of Arndt Simon at the University of Stuttgart. From 1991 to 1992, he was a visiting scientist in the group of Roald Hoffmann at Cornell University. In 1995, he finished his habilitation at the University of Dortmund. Since 1997, he is a full professor at the RWTH Aachen University.
Richard Dronskowski's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations (1993) (2151)
- Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets. (2011) (1287)
- LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT (2016) (1269)
- Analytic projection from plane‐wave and PAW wavefunctions and application to chemical‐bonding analysis in solids (2013) (946)
- The role of vacancies and local distortions in the design of new phase-change materials. (2007) (383)
- LOBSTER: Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory (2020) (273)
- Perovskite-related oxynitrides – Recent developments in synthesis, characterisation and investigations of physical properties (2009) (262)
- A stable compound of helium and sodium at high pressure. (2013) (230)
- Computational Chemistry of Solid State Materials (2005) (212)
- Unique Bond Breaking in Crystalline Phase Change Materials and the Quest for Metavalent Bonding (2018) (154)
- Electronic structure and magnetic exchange coupling in ferromagnetic full Heusler alloys (2004) (135)
- The Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds (2018) (132)
- Ab initio thermochemistry of solid-state materials. (2010) (124)
- Hydrogen bonding in the crystal structures of the ionic liquid compounds butyldimethylimidazolium hydrogen sulfate, chloride, and chloroferrate(II,III). (2004) (119)
- Theoretical calculations on the structures, electronic and magnetic properties of binary 3d transition metal nitrides (1999) (118)
- Synthesis, crystal structure, and properties of MnNCN, the first carbodiimide of a magnetic transition metal. (2005) (116)
- The extended stability range of phosphorus allotropes. (2014) (116)
- Bonding nature of local structural motifs in amorphous GeTe. (2014) (108)
- Ab initiostudy of ductility inM2AlC(M=Ti, V, Cr) (2007) (108)
- Thermodynamic assessment of the Fe–Mn–C system (2011) (108)
- Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening. (2018) (105)
- Insights into exfoliation possibility of MAX phases to MXenes. (2018) (97)
- A combinatorial study of full Heusler alloys by first‐principles computational methods (2009) (96)
- Synthesis, crystal-structure determination and magnetic properties of two new transition-metal carbodiimides: CoNCN and NiNCN. (2007) (88)
- FeNCN and Fe(NCNH)2: synthesis, structure, and magnetic properties of a nitrogen-based pseudo-oxide and -hydroxide of divalent iron. (2009) (84)
- Designing shape-memory Heusler alloys from first-principles (2011) (83)
- The amount of calcium-deficient hexagonal hydroxyapatite in aortic valves is influenced by gender and associated with genetic polymorphisms in patients with severe calcific aortic stenosis. (2004) (82)
- α-SrNCN:Eu2+ − A Novel Efficient Orange-Emitting Phosphor (2011) (80)
- Efficient Rotation of Local Basis Functions Using Real Spherical Harmonics (2016) (80)
- Cooperativity of halogen, chalcogen, and pnictogen bonds in infinite molecular chains by electronic structure theory. (2014) (79)
- The Little Maghemite Story: A Classic Functional Material (2001) (75)
- Understanding the Structure and Properties of Sesqui‐Chalcogenides (i.e., V2VI3 or Pn2Ch3 (Pn = Pnictogen, Ch = Chalcogen) Compounds) from a Bonding Perspective (2019) (73)
- Transition-Metal Carbodiimides as Molecular Negative Electrode Materials for Lithium- and Sodium-Ion Batteries with Excellent Cycling Properties. (2016) (72)
- Thermodynamic properties of cementite (Fe3C) (2010) (70)
- Microscopic Complexity in Phase‐Change Materials and its Role for Applications (2015) (65)
- Nature of N-N bonding within high-pressure noble-metal pernitrides and the prediction of lanthanum pernitride. (2010) (64)
- Oxide nitrides: From oxides to solids with mobile nitrogen ions (2009) (64)
- High-Pressure, High-Temperature Single-Crystal Growth, Ab initio Electronic Structure Calculations, and Equation of State of ε-Fe3N1+x (2009) (64)
- First‐principles and molecular‐dynamics study of structure and bonding in perovskite‐type oxynitrides ABO2N (A = Ca, Sr, Ba; B = Ta, Nb) (2008) (63)
- Accurate Hydrogen Positions in Organic Crystals: Assessing a Quantum-Chemical Aide (2012) (63)
- Systematic study on the pressure dependence ofM2AlCphases(M=Ti,V,Cr,Zr,Nb,Mo,Hf,Ta,W) (2007) (63)
- Solid-state structure of free base guanidine achieved at last. (2009) (63)
- A ferromagnetic carbodiimide: Cr2(NCN)3. (2010) (61)
- Atomic-scale investigation of epsilon and theta precipitates in bainite in 100Cr6 bearing steel by atom probe tomography and ab initio calculations (2013) (59)
- Controlled Crystal Growth of Indium Selenide, In2Se3, and the Crystal Structures of α-In2Se3. (2018) (59)
- Hydrogen-bond networks in water clusters (H2O)20: an exhaustive quantum-chemical analysis. (2010) (58)
- Vibrational properties and bonding nature of Sb2Se3 and their implications for chalcogenide materials† †Electronic supplementary information (ESI) available: Additional computational data and discussion. See DOI: 10.1039/c5sc00825e Click here for additional data file. (2015) (58)
- Synthesis, structure determination, and quantum-chemical characterization of an alternate HgNCN polymorph. (2002) (56)
- Thermodynamic assessment of the Mn–C system (2010) (56)
- Polyol-mediated low-temperature synthesis of crystalline tungstate nanoparticles MWO4 (M = Mn, Fe, Co, Ni, Cu, Zn) (2014) (55)
- Computational Chemistry of Solid State Materials: A Guide for Materials Scientists, Chemists, Physicists and others (2006) (54)
- Metallic behavior of the Zintl phase EuGe2: combined structural studies, property measurements, and electronic structure calculations (2004) (53)
- Chemically tuning between ferromagnetism and antiferromagnetism by combining theory and synthesis in iron/manganese rhodium borides. (2002) (52)
- Diversity of calcium oxalate crystals in Cactaceae (2007) (52)
- Electronic Structure, Chemical Bonding and Magnetic Properties in the Intermetallic Series Sc$_{2}$Fe(Ru$_{1-x}$Rh$_{x}$)$_{5}$B$_{2}$ from First Principles (2007) (52)
- κ‐Phase Formation in Fe–Mn–Al–C Austenitic Steels (2015) (52)
- Handbook of Solid State Chemistry (2017) (52)
- Density-functional theory guided advances in phase-change materials and memories (2015) (52)
- A Novel Method for Synthesizing Crystalline Copper Carbodiimide, CuNCN. Structure Determination by X-Ray Rietveld Refinement (2005) (51)
- Formation of spinel-type gallium oxynitrides: a density-functional study of binary and ternary phases in the system Ga-O-N (2005) (51)
- Rational synthetic tuning between itinerant antiferromagnetism and ferromagnetism in the complex boride series Sc2FeRu(5-n)RhnB2 (0<or=n<or=5). (2007) (51)
- Synthesis, crystal structure, and magnetic properties of the semihard itinerant ferromagnet RhFe3N. (2005) (51)
- Ab Initio Modeling of α-GeTe(111) Surfaces (2012) (50)
- γ‐TaON: A Metastable Polymorph of Tantalum Oxynitride (2007) (50)
- Unexpected Ge-Ge Contacts in the Two-Dimensional Ge4 Se3 Te Phase and Analysis of Their Chemical Cause with the Density of Energy (DOE) Function. (2017) (49)
- Mysterious platinum nitride. (2006) (49)
- Predicting new ferromagnetic nitrides from electronic structure theory: IrFe3N and RhFe3N. (2005) (49)
- Achieving band convergence by tuning the bonding ionicity in n‐type Mg3Sb2 (2019) (48)
- Synthesis, Crystal Structures and Electrical Conductivities of the Ionic Liquid Compounds Butyldimethylimidazolium Tetrafluoroborate, Hexafluorophosphate and Hexafluoroantimonate (2004) (46)
- Carbodiimides: new materials applied as anode electrodes for sodium and lithium ion batteries (2016) (46)
- Systematic study on the electronic structure and mechanical properties of X2BC (X = Mo, Ti, V, Zr, Nb, Hf, Ta and W) (2013) (46)
- Direct atomic insight into the role of dopants in phase-change materials (2019) (46)
- Unusual Mn-Mn spin coupling in the polar intermetallic compounds CaMn2Sb2 and SrMn2Sb2. (2006) (45)
- Crystal Structure Refinement of Lead Cyanamide and the Stiffness of the Cyanamide Anion (2000) (44)
- Speeding up plane-wave electronic-structure calculations using graphics-processing units (2011) (43)
- Synthesis and Structural Characterisation of a Novel Chiral ansa-Cobaltocenium Hexafluorophosphate (2002) (43)
- PbMo5O8 and Tl0.8Sn0.6Mo7O11, Novel Clusters of Molybdenum and Thallium (1989) (43)
- Nature, Strength, and Cooperativity of the Hydrogen-Bonding Network in α-Chitin. (2016) (42)
- The Ternary Nitrides GaFe3N and AlFe3N: Improved Synthesis and Magnetic Properties (2009) (42)
- Thermodynamic Properties of Molecular Crystals Calculated within the Quasi-Harmonic Approximation. (2016) (42)
- Van der Waals interactions in selected allotropes of phosphorus (2015) (42)
- Vibrational and thermodynamic properties of GeSe in the quasiharmonic approximation (2014) (41)
- Elastic properties of γ′-Fe4N probed by nanoindentation and ab initio calculation (2012) (41)
- Characterization of the Magnetic and Structural Properties of Copper Carbodiimide, CuNCN, by Neutron Diffraction and First-Principles Evaluations of Its Spin Exchange Interactions (2008) (41)
- Carbon‐Induced Ordering in Manganese‐Rich Austenite — A Density‐Functional Total‐Energy and Chemical‐Bonding Study (2011) (41)
- The Electronic Structure of Tantalum Oxynitride and the Falsification of α‐TaON (2003) (40)
- Formation of complex three- and one-dimensional interpenetrating networks within carbodiimide chemistry: NCN2(-)-coordinated rare-earth-metal tetrahedra and condensed alkali-metal iodide octahedra in two novel lithium europium carbodiimide iodides, LiEu2(NCN)I3 and LiEu4(NCN)3I3. (2004) (40)
- Chemical Bonding of Crystalline LnB6 (Ln = La-Lu) and Its Relationship with Ln2B8 Gas-Phase Complexes. (2018) (39)
- Covalency of hydrogen bonds in solids revisited. (2014) (39)
- High-pressure high-temperature phase transition of γ′-Fe4N (2009) (39)
- High‐Pressure NiAs‐Type Modification of FeN (2017) (39)
- Plane-Wave Density Functional Theory Meets Molecular Crystals: Thermal Ellipsoids and Intermolecular Interactions. (2017) (39)
- Impact of short-range ordering on yield strength of high manganese austenitic steels (2014) (39)
- Ladders of a magnetically active element in the structure of the novel complex boride Ti9Fe2Ru18B8: synthesis, structure, bonding, and magnetism. (2008) (39)
- Electronic Structure and Bonding in Cerium (Nitride) Compounds: Trivalent versus Tetravalent Cerium (1999) (39)
- Influence of chemical composition and magnetic effects on the elastic properties of fcc Fe–Mn alloys (2011) (39)
- The Crystal Structure of Mn2O7 (1987) (38)
- Quantification of Aortic Valve Calcification Using Multislice Spiral Computed Tomography: Comparison With Atomic Absorption Spectroscopy (2006) (38)
- Ferromagnetism in Transition Metals: A Chemical Bonding Approach. (1999) (38)
- Development of a robust tool to extract Mulliken and Löwdin charges from plane waves and its application to solid-state materials (2019) (36)
- A combinatorial study of inverse Heusler alloys by first‐principles computational methods (2010) (35)
- Single-Crystal Neutron Diffraction Study on Guanidine, CN3H5 (2013) (34)
- A chemical link between Ge–Sb–Te and In–Sb–Te phase-change materials (2015) (34)
- Nephelauxetic effect revisited (2009) (33)
- Synthesis, structure and properties of the new rare-earth Zintl phase Yb11GaSb9 (2005) (33)
- ɛ-TiO, a Novel Stable Polymorph of Titanium Monoxide. (2016) (33)
- SYNTHESIS, STRUCTURE, CHEMICAL BONDING, AND PROPERTIES OF CATIN2 (T = PD, PT, AU) (1999) (33)
- Carbodiimides as energy materials: which directions for a reasonable future? (2018) (33)
- Bixbyite-type V2O3--a metastable polymorph of vanadium sesquioxide. (2011) (33)
- Mechanisms of Atomic Motion Through Crystalline GeTe (2013) (32)
- Synthesis of a missing structural link: the first trigonal planar B4 units in the novel complex boride Ti(1+x)Os(2-x)RuB2 (x = 0.6). (2006) (32)
- Structure and Stability of TaON Polymorphs (2006) (32)
- Hydrogen-bonding networks from first-principles: exploring the guanidine crystal. (2012) (32)
- Crystal Orbital Bond Index: Covalent Bond Orders in Solids (2021) (32)
- Ternary nitride GaFe(3)N: an experimental and quantum-theoretical study. (2010) (31)
- Experimental and Theoretical Investigation of the Elastic Moduli of Silicate Glasses and Crystals (2017) (31)
- pH-Dependent Syntheses and Structures of Two Copper(II)/Phenanthroline/p-Sulfonatocalix[4]arene Supramolecular Compounds with 1D Water-Filled Channels (2007) (31)
- A new phase in the binary iron nitrogen system?--The prediction of iron pernitride, FeN2. (2011) (31)
- Preparation, structure and dielectric properties of Ba4LaMNb3O15 (M = Ti, Sn ) ceramics (2004) (31)
- First‐Principles Electronic Structure, Chemical Bonding, and High‐Pressure Phase Prediction of the Oxynitrides of Vanadium, Niobium, and Tantalum (2005) (31)
- Thermochemical Ranking and Dynamic Stability of TeO2 Polymorphs from Ab Initio Theory (2014) (31)
- Electronic Band Gap Reduction in Manganese Carbodiimide: MnNCN (2013) (31)
- Reactivity and acidity of Li in lithium aluminum oxide (LiAlO2) phases (1993) (30)
- Quaternary Core-Shell Oxynitride Nanowire Photoanode Containing a Hole-Extraction Gradient for Photoelectrochemical Water Oxidation. (2019) (30)
- Elemental electrical switch enabling phase segregation–free operation (2021) (30)
- Lower serum calcium levels are associated with greater calcium hydroxyapatite deposition in native aortic valves of male patients with severe calcific aortic stenosis. (2006) (29)
- High-Pressure—High-Temperature Behavior of ζ-Fe2N and Phase Transition to ε-Fe3N1.5 (2009) (29)
- Enhanced Photoelectrochemical Water Oxidation Efficiency of CuWO4 Photoanodes by Surface Modification with Ag2NCN (2017) (29)
- An MnNCN-Derived Electrocatalyst for CuWO4 Photoanodes. (2018) (29)
- Thermodynamics, structure and kinetics in the system Ga–O–N (2009) (28)
- Rational Design of Complex Borides – One-Electron-Step Evolution from Soft to Semi-Hard Itinerant Ferromagnets in the New Boride Series Ti2FeRu5–nRhnB2 (1 ≤ n ≤ 5)† (2011) (28)
- In2.24(NCN)3 and NaIn(NCN)2: Synthesis and Crystal Structures of New Main Group Metal Cyanamides (1995) (28)
- Oxygen-Storage Materials BaYMn2O5+δ from the Quantum-Chemical Point of View (2012) (27)
- A new anatase-type phase in the system Mg–Ta–O–N (2006) (27)
- The Role of κ-Carbides as Hydrogen Traps in High-Mn Steels (2017) (27)
- Die erweiterte Stabilitätsreihe der Phosphorallotrope (2014) (27)
- New neutron-guide concepts and simulation results for the POWTEX instrument (2012) (27)
- PbMo5O8 und Tl0.8Sn0.6Mo7O11, neue Cluster von Molybdän und Thallium (1989) (27)
- First-principles studies of extended nitride materials (2000) (27)
- Electronic structure, chemical bonding, and spin polarization in ferromagnetic MnAl (2003) (26)
- β-CuN3: the overlooked ground-state polymorph of copper azide with heterographene-like layers. (2015) (26)
- Some A6B5O18 cation-deficient perovskites in the BaO-La2O3-TiO2-Nb2O5 system (2004) (25)
- DFT Studies of Pristine Hexagonal Ge1Sb2Te4(0001), Ge2Sb2Te5(0001), and Ge1Sb4Te7(0001) Surfaces (2013) (25)
- Ab initio ORTEP drawings: a case study of N-based molecular crystals with different chemical nature (2014) (25)
- RbCN3H4: the first structurally characterized salt of a new class of guanidinate compounds. (2011) (25)
- Redox‐Active Metaphosphate‐Like Terminals Enable High‐Capacity MXene Anodes for Ultrafast Na‐Ion Storage (2022) (24)
- Conduction Band Control of Oxyhalides with a Triple-Fluorite Layer for Visible Light Photocatalysis. (2021) (24)
- First-principles electronic-structure calculations on the stability and oxygen conductivity in Ba0.5Sr0.5Co0.8Fe0.2O3−δ (2011) (24)
- Synthesis and crystal structure of δ-TaON, a metastable polymorph of tantalum oxide nitride. (2014) (23)
- ATheoretical Study on the Existence and Structures of Some Hypothetical First-Row Transition-Metal M(NCN) Compounds (2005) (23)
- Time-dependent density-functional theory molecular-dynamics study on amorphization of Sc-Sb-Te alloy under optical excitation (2020) (23)
- Nanostructured core-shell metal borides-oxides as highly efficient electrocatalysts for photoelectrochemical water oxidation. (2020) (23)
- Composition and formation mechanism of zirconium oxynitride films produced by reactive direct current magnetron sputtering (2004) (23)
- Experimental and Quantum-Chemical Investigations of the UV/Vis Absorption Spectrum of Manganese Carbodiimide, MnNCN (2010) (22)
- Itinerant Ferromagnet RhFe3N: Advanced Synthesis and 57Fe Mössbauer Analysis (2009) (22)
- Exploring the Origins of Improved Photocurrent by Acidic Treatment for Quaternary Tantalum-Based Oxynitride Photoanodes on the Example of CaTaO2N (2020) (22)
- Unconventional magnetism in a nitrogen-containing analog of cupric oxide. (2011) (22)
- Band Gap Tuning in Bismuth Oxide Carbodiimide Bi2O2NCN. (2019) (22)
- Anisotropic displacement parameters from dispersion-corrected DFT methods and their experimental validation by temperature-dependent X-ray diffraction (2015) (21)
- Synthese und Kristallstruktur von PbMo5O8; ein reduziertes Oxomolybdat mit Mo10O28‐Oktaederdoppeln (1991) (21)
- Orbitale als Ausgangspunkt des Magnetismus: von Atomen über Moleküle zu ferromagnetischen Legierungen (2000) (21)
- Über die Kristallstruktur von In3Mo11O17 sowie über physikalische Eigenschaften oligomerer Oxomolybdate (1993) (21)
- A First-Principles Study of the Electronic and Structural Properties of γ-TaON (2007) (21)
- Thermal expansion and elasticity of PdFe3N within the quasiharmonic approximation (2010) (21)
- Stability of pristine and defective SnTe surfaces from first principles. (2013) (21)
- Ti2Rh6B – a new boride with a double perovskite-like structure containing octahedral Rh6 clusters (2006) (21)
- Synthesis, Crystal Structure, and Chemical-Bonding Analysis of BaZn(NCN)2 (2017) (21)
- Chemische Abstimmung von Ferromagnetismus und Antiferromagnetismus durch Verknüpfung von Theorie und Synthese in Eisen/Mangan‐Rhodiumboriden (2002) (20)
- Electronic structure and thermodynamics of V2O3 polymorphs (2012) (20)
- Improved Ammonolytic Synthesis, Structure Determination, Electronic Structure, and Magnetic Properties of the Solid Solution Sn(x)Fe(4-x)N (0 ≤ x ≤ 0.9). (2015) (20)
- Local ordering and magnetism in Ga0.9Fe3.1N (2011) (20)
- Structure, Chemical Bonding, Magnetic Susceptibility, and155Gd Mössbauer Spectroscopy of the Antiferromagnets GdAgGe, GdAuGe, GdAu0.44(1)In1.56(1), and GdAuIn (1998) (20)
- High pressure high-temperature behavior and magnetic properties of Fe4N: experiment and theory (2013) (20)
- Theoretical Reinvestigation of the Electronic Structure of CuNCN: the Influence of Packing on the Magnetic Properties (2009) (20)
- Preparation and characterization of two new dielectric ceramics Ba4NdTiNb3O15 and Ba3Nd2Ti2Nb2O15 (2004) (20)
- Structure, Chemical Bonding, and Properties of ZrIn2, IrIn2, and Ti3Rh2In3 (2000) (20)
- Impact of Bonding on the Stacking Defects in Layered Chalcogenides (2019) (19)
- Temperature-dependent synthetic routes to and thermochemical ranking of alpha- and beta-SrNCN. (2010) (19)
- Synthesis and Crystal Structure of Ammine Copper(I) Cyanamide, Cu4(NCN)2NH3† (2005) (19)
- Experimental and quantum-chemical studies on the thermochemical stabilities of mercury carbodiimide and mercury cyanamide. (2003) (19)
- SrTaO2N Nanowire Photoanode Modified with a Ferrihydrite Hole-Storage Layer for Photoelectrochemical Water Oxidation (2018) (19)
- Itinerant ferromagnetism and antiferromagnetism from the perspective of chemical bonding (2004) (19)
- High-pressure Phase Transition and Properties of Cu3N: An Expertimental and Theoretical Study (2009) (19)
- Electronic structure, chemical bonding, and finite‐temperature magnetic properties of full Heusler alloys (2006) (19)
- A density-functional study on the electronic and vibrational properties of layered antimony telluride (2015) (19)
- Detailed insights into the structural properties and oxygen-pathways in orthorhombic Ba0.5Sr0.5Co0.8Fe0.2O3–δ by electronic-structure theory (2012) (19)
- Ab initio lattice dynamics and thermochemistry of layered bismuth telluride (Bi2Te3) (2016) (18)
- Chemical analyses and X-ray diffraction investigations of human hydroxyapatite minerals from aortic valve stenoses (2005) (18)
- Solvothermal synthesis, crystal growth, and structure determination of sodium and potassium guanidinate. (2012) (18)
- Theoretical increments and indices for reactivity, acidity, and basicity within solid-state materials (1992) (18)
- La9Br5(CBC)3: A New Superconductor (1996) (18)
- Significant Lanthanoid Substitution Effect on the Redox Reactivity of the Oxygen-Storage Material BaYMn2O5+δ (2016) (18)
- Synthesis, Crystal Structure Determination and Fe/Rh Site Preference in the New Ternary Boride FeRh6B3 (2005) (18)
- Dimensionality of intermolecular interactions in layered crystals by electronic-structure theory and geometric analysis. (2015) (18)
- Exploring Chemical Bonding in Phase‐Change Materials with Orbital‐Based Indicators (2019) (18)
- Bonding analyses of unconventional carbon allotropes (2017) (18)
- Structural and Electronic Peierls Distortions in the Elements (A): The Crystal Structure of Tellurium (2002) (18)
- Sn-flux syntheses, characterizations and bonding analyses of OsB and TiB2 (2010) (18)
- Search for the Mysterious SiTe—An Examination of the Binary Si–Te System Using First-Principles-Based Methods (2016) (18)
- From Atomistic Surface Chemistry to Nanocrystals of Functional Chalcogenides. (2015) (17)
- Electronic and magnetic structure of transition-metal carbodiimides by means of GGA+U theory. (2010) (17)
- First-Principles Chemical Bonding Study of Manganese Carbodiimide, MnNCN, As Compared to Manganese Oxide, MnO. (2017) (17)
- Synthesis, single-crystal structure refinement and Fe/T site preference in the ternary borides FexT7−xB3 (T = Ru, Rh; 0 < x ≤ 1.5) (2007) (17)
- Structure, Chemical Bonding, and Properties of Sc2Ni2In (1996) (17)
- The Ternary Nitrides InxFe4–xN (0 ≤ x ≤ 0.8): Synthesis, Magnetic Properties, and Theoretical Considerations (2011) (17)
- On the Mn–C Short-Range Ordering in a High-Strength High-Ductility Steel: Small Angle Neutron Scattering and Ab Initio Investigation (2018) (16)
- An Ab Initio Study of Carbon‐Induced Ordering in Austenitic Fe–Mn–Al–C Alloys (2017) (16)
- Crystal Structure Determination of Thallium Carbodiimide, Tl2NCN (2007) (16)
- Mapping the band structure of GeSbTe phase change alloys around the Fermi level (2017) (16)
- Ein ferromagnetisches Carbodiimid: Cr2(NCN)3 (2010) (16)
- Ab initio study of the high‐temperature phase transition in crystalline GeO2 (2013) (16)
- Lanthanide-Hinged Calixarene Bicapsules : Discrete Hexanuclear LnIII/Phenanthroline/p -Sulfonatocalix[4]arene Oligomers (Ln = Gd, Tb) (2008) (16)
- Tunable Crystal-to-Crystal Phase Transition in a Cadmium Halide Chain Polymer (2011) (16)
- Synthesis, crystal structure, chemical bonding, and physical properties of the ternary Na/Mg stannide Na2MgSn. (2012) (16)
- Lattice thermal expansion and anisotropic displacements in 𝜶-sulfur from diffraction experiments and first-principles theory. (2016) (16)
- On the DFT ground state of crystalline bromine and iodine. (2015) (16)
- Chemical Bonding of the Binary Indium Bromides (1994) (16)
- High-pressure synthesis and characterization of Li2Ca3[N2]3--an uncommon metallic diazenide with [N2]2- ions. (2013) (16)
- Intermolecular contacts in bromomalonic aldehyde—intuition, experiment, and theory (2014) (16)
- Pauling's third rule beyond the bulk: chemical bonding at quartz-type GeO2 surfaces (2014) (15)
- Crystal structures of extended europium cyanamide-carbodiimide compounds derived from different reaction conditions: temperature-controlled syntheses of In(0.08)Eu4(NCN)3I3, Eu8I9(CN)(NCN)3, and In(0.28)Eu12(NCN)5I(14.91). (2006) (15)
- Stabilities and reconstructions of PbTe crystal surfaces from density-functional theory (2013) (15)
- Synthesis and structure determination of Co(HNCN)2 and Ni(HNCN)2 (2007) (15)
- Revisiting the Si-Te System: SiTe2 Finally Found by Means of Experimental and Quantum-Chemical Techniques. (2017) (15)
- Lattice thermal expansion and anisotropic displacements in urea, bromomalonic aldehyde, pentachloropyridine, and naphthalene. (2017) (15)
- The Fe–Mn enthalpy phase diagram from first principles (2013) (15)
- The Ternary Post‐transition Metal Carbodiimide SrZn(NCN)2 (2017) (15)
- Silver delafossite nitride, AgTaN2? (2011) (15)
- A first-principles study on new high-pressure metastable polymorphs of MoO 2 (2016) (15)
- Tetrel Bonds in Infinite Molecular Chains by Electronic Structure Theory and Their Role for Crystal Stabilization. (2017) (15)
- Determination of the magnetic structure of manganese carbodiimide with diffraction experiments using polarized neutrons (2009) (15)
- Chemical modeling of mixed occupations and site preferences in anisotropic crystal structures: case of complex intermetallic borides. (2012) (15)
- Chemical synthesis, structural elucidation and quantum-chemical modeling of a Cr3+ doped gallium oxynitride prepared by precursor nitridation (2008) (15)
- A density-functional and molecular-dynamics study on the physical properties of yttrium-doped tantalum oxynitride (2006) (15)
- Hydrogen‐bond networks in finite ice nanotubes (2011) (15)
- Ammonothermal Synthesis, Crystal Structure, and Properties of the Ytterbium(II) and Ytterbium(III) Amides and the First Two Rare-Earth-Metal Guanidinates, YbC(NH)3 and Yb(CN3H4)3. (2016) (14)
- Bixbyite- and anatase-type phases in the system Sc-Ta-O-N (2010) (14)
- Synthesis of Metastable Co4N, Co3N, Co2N, and CoO0.74N0.24 from a Single Azide Precursor and Intermediates in CoBr2 Ammonolysis (2016) (14)
- Stabilities and Reconstructions of Clean PbS and PbSe Surfaces: DFT Results and the Role of Dispersion Forces (2016) (14)
- Characterization and dielectric properties of Sr4La2Ti4M6O30 (M=Nb, Ta) ceramics (2004) (14)
- Completing a family: LiCN3H4, the lightest alkali metal guanidinate. (2013) (14)
- Chemical Tuning of Carrier Type and Concentration in a Homologous Series of Crystalline Chalcogenides (2017) (14)
- Electrochemical Evaluation of Pb, Ag, and Zn Cyanamides/Carbodiimides (2019) (14)
- Itinerant nitrides and salt-like guanidinates – The diversity of solid-state nitrogen chemistry (2017) (13)
- Anisotropic thermal motion in transition-metal carbonyls from experiments and ab initio theory. (2016) (13)
- Carbodiimides with Extended Structures by an Azide-Cyanide Route: Synthesis and Crystal Structure of M2Cl2NCN (M = Eu and Sr)† (2005) (13)
- Die Kristallstruktur von Mn2O7 (1987) (13)
- RbCN3H4 and CsCN3H4: A Neutron Powder and Single‐Crystal X‐ray Diffraction Study (2013) (13)
- First-Principles Investigations of the Structural, Vibrational and Thermochemical Properties of Barium Cerate – Another Test Case for Density-Functional Theory (2013) (13)
- A molecular-dynamics study on carbon diffusion in face-centered cubic iron (2014) (13)
- New Transition-Metal Borides containing Trigonal-Planar B4-Units: Syntheses and Single-Crystal Structure Analyses of Ti1.6Os2.4B2 and Ti1–xFexOs2RhB2 (0 < x < 0.5) (2008) (13)
- Synthesis, Crystal Structure, Polymorphism, and Magnetism of Eu(CN3H4)2 and First Evidence of EuC(NH)3 (2017) (13)
- Spin-glass behavior of Sn0.9Fe3.1N: An experimental and quantum-theoretical study (2016) (13)
- Superconductivity in Intercalated and Substituted Y2Br2C2 (1996) (13)
- Structural and dielectric properties of ferroelectric Sr4R2Ti4Nb6O30(R = Sm and Nd) ceramics (2005) (13)
- Synthesis and Crystal Structure of Tl0.8Sn0.6Mo7O11. Mo14O34 Clusters Containing Three Condensed Mo6 Octahedra. (1991) (13)
- Atomistic simulations of solid-state materials based on crystal-chemical potential concepts: applications for compounds, metals, alloys, and chemical reactions (2002) (12)
- Orbital mixing in solids as a descriptor for materials mapping (2015) (12)
- Understanding the Shape of GeTe Nanocrystals from First Principles (2016) (12)
- 3D [Ag–Mg] polyanionic frameworks in the La4Ag10Mg3 and La4Ag10.3Mg12 new ternary compounds (2010) (12)
- La9Br5(CBC)3: ein neuer Supraleiter† (1996) (12)
- NiO/Poly(4-alkylthiazole) Hybrid Interface for Promoting Spatial Charge Separation in Photoelectrochemical Water Reduction (2020) (12)
- Magnetism and lattice dynamics of FeNCN compared to FeO (2014) (12)
- Polyol-Mediated Low-Temperature Synthesis of Crystalline Tungstate Nanoparticles MWO4 (M: Mn, Fe, Co, Ni, Cu, Zn). (2014) (12)
- Effective Hamiltonian Crystal Field as applied to magnetic exchange parameters in μ-oxo-bridged Cr(III) dimers. (2013) (12)
- HP-MoO2: A High-Pressure Polymorph of Molybdenum Dioxide. (2017) (11)
- Fluorite-Type Solid Solutions in the System Y-Ta-O-N: A Nitrogen-Rich Analogue to Yttria-Stabilized Zirconia (YSZ) (2006) (11)
- The Orbital Origins of Magnetism: From Atoms to Molecules to Ferromagnetic Alloys (2000) (11)
- Magnetic and electronic structure of TlCo2S2 (2004) (11)
- Die Kristall‐ und Molekülstruktur von Mangan(VII)‐oxid (1988) (11)
- Structural Study of CuNCN and Its Theoretical Implications: A Case of a Resonating-Valence-Bond State? (2012) (11)
- EuI2, a low-temperature europium(II) iodide phase. (2009) (11)
- Ab‐initio‐Thermochemie fester Stoffe (2010) (11)
- Itinerant Ferromagnetism and Antiferromagnetism from a Chemical Bonding Perspective (2002) (11)
- Synthesis, Crystal Structure, Magnetic Properties, and Stability of the Manganese-Rich "Mn3AlC" κ Phase. (2017) (11)
- γ‐TaON: eine metastabile Modifikation von Tantaloxidnitrid (2007) (11)
- A computational study of the crystal and electronic structure of the room temperature organometallic ferromagnet V(TCNE)2 (2008) (11)
- Structural evolution of CrN nanocube electrocatalysts during nitrogen reduction reaction. (2020) (11)
- High-resolution neutron diffraction study of CuNCN: new evidence of structure anomalies at low temperature. (2013) (11)
- Preparation of gallium oxynitride in the presence of iron through a citrate route (2009) (11)
- In3Ti2Br9: Jahn‐Teller Unstable Indium(I) and Antiferromagnetically Coupled Titanium(III) Atoms (1995) (11)
- Structural and Electronic Peierls Distortions in the Elements (B): The Antiferromagnetism of Chromium (2002) (11)
- Quantum‐Chemical Study of the FeNCN Conversion‐Reaction Mechanism in Lithium‐ and Sodium‐Ion Batteries (2019) (11)
- Anosovite-type V3O5: a new binary oxide of vanadium. (2012) (11)
- Dynamic Uptake and Release of Water in the Mixed-Metal EDTA Complex M3[Yb(EDTA)(CO3)] (M = K, Rb, Cs) (2017) (10)
- Preparation and characterization of new dielectric ceramics Ba5LnTi2Nb3O18 (Ln = La, Nd) (2005) (10)
- Metathetic synthesis of lead cyanamide as a p-type semiconductor. (2020) (10)
- Predicting Nitrogen‐Based Families of Compounds: Transition‐Metal Guanidinates TCN3 (T=V, Nb, Ta) and Ortho‐Nitrido Carbonates T′ 2CN4 (T′=Ti, Zr, Hf) (2020) (10)
- Experimental and Theoretical Electronic Structure Investigations on alpha-Nb(3)Cl(8) and the Intercalated Phase beta'-NaNb(3)Cl(8). (1996) (10)
- Exploring the subsurface atomic structure of the epitaxially grown phase-change material Ge 2 Sb 2 Te 5 (2017) (10)
- A density‐functional study of the phase diagram of cementite‐type (Fe,Mn)3C at absolute zero temperature (2010) (10)
- Synthesis and crystal structure of sodium borosilicide, Na8B74.5Si17.5. (2010) (10)
- First-principles Study of Divalent 3d Transition-Metal Carbodiimides. (2019) (10)
- A first‐principles study on the existence and structures of the lighter alkaline‐earth pernitrides (2010) (10)
- A first-principles study on chromium sesquioxide, Cr2O3 (2013) (10)
- Tetrasulphur Tetranitride: Phase Transition and Crystal Structure at Elevated Temperature (2001) (10)
- Synthesis and Approximated Crystal and Electronic Structure of a Proposed New Tantalum Oxide Nitride Ta3O6N (2010) (10)
- Covalent bonding versus total energy: On the attainability of certain predicted low-energy carbon allotropes (2019) (9)
- The Little Maghemite Story. A Classic Functional Material (2001) (9)
- Synthesis and Crystal Structure of Potassium Indium Tribromide, KInBr3 (1998) (9)
- Cationic Pb2 Dumbbells Stabilized in the Highly Covalent Lead Nitridosilicate Pb2 Si5 N8. (2018) (9)
- A Rietveld refinement method for angular- and wavelength-dispersive neutron time-of-flight powder diffraction data (2015) (9)
- A theoretical search for intermetallic compounds and solution phases in the binary system Sn/Zn (2004) (9)
- Ambient-Temperature Formation of Crystalline Indium Monohalides from Aqueous Media (1994) (9)
- Synthesis and single-crystal structure determination of the zinc nitride halides Zn2NX (X=Cl, Br, I) (2013) (9)
- Long‐Range Forces in Rock‐Salt‐Type Tellurides and How they Mirror the Underlying Chemical Bonding (2021) (9)
- Two theorems about C2 and some more (2016) (9)
- Synthesis and characterization of metastable transition metal oxides and oxide nitrides (2017) (9)
- Synthesis, structure, and properties of SrC(NH)3 , a nitrogen-based carbonate analogue with the trinacria motif. (2015) (9)
- LiM2(NCN)Br3 (M = Sr, Eu): Synthesis and Crystal Structures of Solid‐State Carbodiimides with Empty Tetrahedral Metal Entities (2005) (9)
- Multipole model for the electron group functions method. (2009) (9)
- Structure and Properties of Zr2Ni2In and Zr2Ni2Sn (1997) (9)
- Relative stability of diamond and graphite as seen through bonds and hybridizations. (2019) (9)
- Synthesis, crystal structure, and high-temperature phase transition of the novel plumbide Na2MgPb. (2014) (8)
- Modeling molecular crystals formed by spin-active metal complexes by atom-atom potentials. (2009) (8)
- Effective hamiltonian crystal field: Present status and applications to iron compounds (2016) (8)
- Übergangsmetallcarbodiimide als molekulare negative Elektroden- materialien für Li- und Na-Ionenbatterien mit hervorragendem Zyklisierungsverhalten (2016) (8)
- A density-functional study on the stability of anatase-type phases in the system Mg–Ta–O–N (2008) (8)
- Melting Behavior of Alkaline-Earth Metal Carbodiimides and Their Thermochemistry from First-Principles. (2019) (8)
- Synthesis, Crystal Structure, Electronic Structure, and Properties of Hf2In5, a Metallic Hafnide with One‐Dimensional Hf‐Hf and Two‐Dimensional In‐In Bonding (1996) (8)
- Advanced anode materials for sodium ion batteries: carbodiimides (2017) (8)
- Preparation, characterization and dielectric properties of Ba3M0.33Ta4.67O15 (M=Zn, Ni) ceramics (2004) (8)
- Revealing the Nature of Chemical Bonding in an ALn2Ag3Te5-Type Alkaline-Metal (A) Lanthanide (Ln) Silver Telluride (2019) (8)
- It's All in the (Cyanamide) Tilt: Synthesis and Structure of NaSc(NCN) 2 (2020) (8)
- α-SrNCN:Eu2+ — A Novel Efficient Orange-Emitting Phosphor. (2011) (8)
- d-d Spectra of transition-metal carbodiimides and hydrocyanamides as derived from many-particle effective Hamiltonian calculations. (2011) (8)
- Atomistic simulations of solid-state materials based on crystal–chemical potential concepts: basic ideas and implementation (2002) (8)
- InFeBr3 and InMnBr3: Synthesis, Crystal Structure, Magnetic Properties, and Electronic Structure (1994) (8)
- A CALPHAD assessment of the Al–Mn–C system supported by ab initio calculations (2018) (8)
- Reversible High Capacity and Reaction Mechanism of Cr 2 (NCN) 3 Negative Electrodes for Li‐Ion Batteries (2020) (8)
- Bond Reactivities, Acidities, and Basicities within AMo3X3 Phases (A = Li, Na, K, In; X = Se, Te) (1992) (8)
- Maßgeschneidertes und Analytik-Ersatz : über die quantenchemischen Untersuchungen einiger ternärer intermetallischer Verbindungen (2010) (8)
- The crystal structure of In7Br9 (1995) (8)
- Ab initio study of molecular and atomic oxygen on GeTe(111) surfaces (2014) (8)
- Synthesis, Structure, and Decay of In4Br7 (1995) (8)
- Defect migration in fluorite-type tantalum oxynitrides: A first-principles study (2008) (8)
- LiSr2(NCN)I3: the first empty tetrahedral strontium(II) entity coordinated by carbodiimide units but without strontium-strontium bonding. (2004) (7)
- Semi-transparent quaternary oxynitride photoanodes on GaN underlayers. (2020) (7)
- In2ZrBr6: A Van Vleck-Type Paramagnetism by Indirect Coupling (1995) (7)
- Cobalt Carbodiimide as Negative Electrode for Li‐Ion Batteries: Electrochemical Mechanism and Performance (2019) (7)
- Synthesis characterization and dielectric properties of a new cation-deficient perovskite Ba4La2Ti3Nb2O18 (2004) (7)
- A theoretical way of aiding the design of solid‐state syntheses (1992) (7)
- A new tilt and an old twist on the nickel arsenide structure-type: synthesis and characterisation of the quaternary transition-metal cyanamides A2MnSn2(NCN)6 (A = Li and Na). (2019) (7)
- Bis[tris(oxamide dioxime-κ2N,N′)cobalt(III)] oxalate bis(sulfate) dodecahydrate (2007) (7)
- Phenomenological model of spin crossover in molecular crystals as derived from atom-atom potentials. (2011) (7)
- The magnetic structure of TlCrTe2 (2005) (7)
- Copper Extraction from TlCu3S2—A Neutron Diffraction and Electronic Structure Calculation Study (1994) (7)
- Trisodium yttrium(III) hexachloride (2004) (7)
- Existence of BeCN2 and Its First-Principles Phase Diagram: Be and C Introducing Structural Diversity. (2022) (6)
- A geminal model for the electronic structures of extended systems (2006) (6)
- Ab initio Thermochemistry of Solid-State Materials (2010) (6)
- The many flavours of halogen bonds – message from experimental electron density and Raman spectroscopy (2019) (6)
- Synthesis, Structure Determination and Electronic Structure of Magnesium Nitride Chloride, Mg2NCl (2015) (6)
- Noble gases influence the conductance of cetineite-type nanoporous semiconductors. (2007) (6)
- Synthesis and Characterization of the New Dicyanamide LiCs2[N(CN)2]3 (2018) (6)
- Automated first‐principles mapping for phase‐change materials (2017) (6)
- Elucidation of the Active Sites for Monodisperse FePt and Pt Nanocrystal Catalysts for p-WSe2 Photocathodes (2020) (6)
- Revisiting the Zintl‒Klemm Concept for ALn2Ag3Te5-Type Alkaline-Metal (A) Lanthanide (Ln) Silver Tellurides (2020) (6)
- Preparation and dielectric properties of Sr5LnSn3Nb7O30 (Ln = Nd, La) ceramics (2005) (6)
- Influence of the Ba2+/Sr2+ content and oxygen vacancies on the stability of cubic Ba(x)Sr(1-x)Co(0.75)Fe(0.25)O(3-δ). (2014) (6)
- Potassium trans‐diaquabis[oxalato(2–)‐κ2O,O′]chromate(III) (2006) (6)
- Crystal Structure, Magnetic Properties, and Electronic Structure of Ni(NCNH2)4Cl2 and Co(NCNH2)4Cl2 (2001) (6)
- The Orbital Origins of Chemical Bonding in Ge−Sb−Te Phase‐Change Materials (2022) (6)
- Correction to Oxygen-Storage Materials BaYMn2O5+δ from the Quantum-Chemical Point of View (2013) (6)
- Structure and magnetism of the solid solution GexFe4−xNy (0 ≤ x ≤ 1): from a ferromagnet to a spin glass (2017) (6)
- Instrumental resolution as a function of scattering angle and wavelength as exemplified for the POWGEN instrument (2017) (6)
- Local magnetic cluster size identified by neutron total scattering in the site-diluted spin glass SnxFe4−xN (x=0.88) (2019) (6)
- Impact of Mn on the solution enthalpy of hydrogen in austenitic Fe‐Mn alloys: A first‐principles study (2014) (6)
- Vorhersage neuer ferromagnetischer Nitride auf der Basis von Elektronenstrukturrechnungen: IrFe3N und RhFe3N (2005) (6)
- Structural Properties of NdTiO2+xN1–x and Its Application as Photoanode (2020) (6)
- Low-temperature structure anomalies in CuNCN. Manifestations of RVB phase transitions? (2013) (6)
- High-Resolution Powder Neutron Diffraction on Mn3C (2014) (6)
- Lattice Dynamics of Sb2Se3 from Inelastic Neutron and X‐Ray Scattering (2020) (6)
- Magnetic Properties of Quasi-One-Dimensional Crystals Formed by Graphene Nanoclusters and Embedded Atoms of the Transition Metals (2019) (6)
- Tin(ii) oxide carbodiimide and its relationship to SnO. (2018) (6)
- Barium Peroxide: a Simple Test Case for First‐Principles Investigations on the Temperature Dependence of Solid‐State Vibrational Frequencies (2012) (6)
- Verfeinerung der Kristallstrukturen von Ta5As4 und monoklinem Nb4.7Te4 (1992) (6)
- On the Properties of the Longitudinal RVB State in the Anisotropic Triangular Lattice. Mean-Field RVB Analytical Results (2010) (5)
- SYNTHESE, STRUKTUR UND ZERFALL VON IN4BR7 (1995) (5)
- Chemical Reactions within Fe/AlN Layered Nanocomposites: A Simulation Study based on Crystal-Chemical Atomic Dynamics (2000) (5)
- Atomic-scale investigation of e and h precipitates in bainite in 100 Cr 6 bearing steel by atom probe tomography and ab initio calculations (2013) (5)
- Correction to The Ternary Nitrides GaFe3N and AlFe3N: Improved Synthesis and Magnetic Properties (2011) (5)
- Resonance theory of catalytic action of transition-metal complexes: Isomerization of quadricyclane to norbornadiene catalyzed by metal porphyrins (2013) (5)
- Gamma-TaON: a metastable polymorph of tantalum oxynitride. (2007) (5)
- Comment on “High-temperature soft magnetic properties of antiperovskite nitrides ZnNFe3 and AlNFe3” by Yankun Fu, Shuai Lin, and Bosen Wang, J. Magn. Magn. Mater. 378 (2015) 54–58 (2016) (5)
- Atomic motions in the layered copper pseudochalcogenide CuNCN indicative of a quantum spin-liquid scenario (2017) (5)
- Molybdenum Oxide Nitrides of the Mo2(O,N,□)5 Type: On the Way to Mo2O5. (2017) (5)
- Verfeinerung der Kristallstruktur von Mo5Ge3 (1991) (5)
- Calculation of the electronic structure of delafossite AgTaN2 from first principles (2011) (5)
- Benchmarks of graph invariants for hydrogen-bond networks in water clusters of different topology (2015) (5)
- Ammonothermal Synthesis, X‐Ray and Time‐of‐Flight Neutron Crystal‐Structure Determination, and Vibrational Properties of Barium Guanidinate, Ba(CN3H4)2 (2019) (5)
- Electron group functions for the analysis of the electronic structures of molecules (2006) (5)
- β‐CuN3: die übersehene Grundzustandsmodifikation des Kupferazids mit heterographenartigen Schichten (2015) (5)
- ε‐TiO, a Novel Stable Polymorph of Titanium Monoxide (2016) (5)
- Combining Electrocatalysts and Biobased Adsorbents for Sustainable Denitrification (2020) (5)
- Transition Metal Doping of Phase Change Materials: Atomic Arrangement of Cr-Doped Ge2Sb2Te5 (2019) (5)
- Crystal Structure Refinement of Lead Cyanamide and the Stiffness of the Cyanamide Anion. (2000) (5)
- Supraleitung in intercaliertem und substituiertem Y2Br2C2 (1996) (5)
- Ferromagnetismus von Übergangsmetallen aus Sicht der chemischen Bindung (1999) (5)
- DFT studies of pristine hexagonal Ge 1 Sb 2 Te 4 (0001), Ge 2 Sb 2 Te 5 (0001), and Ge 1 Sb 4 Te 7 (0001) surfaces (2013) (4)
- The magnetic structure of Co(NCNH)2 as determined by (spin-polarized) neutron diffraction (2013) (4)
- Syntheses and Characterization of Two Dicyanamide Compounds Containing Monovalent Cations: Hg2[N(CN)2]2 and Tl[N(CN)2] (2018) (4)
- Slater–Pauling behavior within quaternary intermetallic borides of the Ti3Co5B2 structure-type (2009) (4)
- Synthesis and X-Ray Crystal Structure Determination of Thiotrithiazyl Iododichloride, S4N3ICl2 (2002) (4)
- Phase transition and proton ordering at 50 K in 3-(pyridin-4-yl)pentane-2,4-dione (2017) (4)
- Residual entropy of quasi-one-dimensional water systems (2010) (4)
- Increased photocurrent of CuWO4 photoanodes by modification with the oxide carbodiimide Sn2O(NCN). (2020) (4)
- Quantum‐Chemical Studies on the Geometric and Electronic Structures of Bertholloide Cobalt Oxynitrides (2004) (4)
- Crystal structure of catena-bis[aqua-μ-(2S,3S)-tartratocobalt(II)] trihydrate, [Co(H2O)(C4H4O6)]2 · 3H2O, a new polymorph (2009) (4)
- Mercury Cyanamide / Carbodiimide Networks: Synthesis and Crystal Structures of Hg2(NCN)Cl2 and Hg3(NCN)2Cl2 (2002) (4)
- Synthesis of a Missing Structural Link: The First Trigonal Planar B4 Units in the Novel Complex Boride Ti1+xOs2-xRuB2 (x = 0.6). (2007) (4)
- Erratum: (Chemphyschem (2003) 4 (725-731)) (2003) (4)
- Theory and computer simulation of perfect and defective solids (2009) (4)
- First‐Principles Electronic Structure, Chemical Bonding, and High‐Pressure Phase Prediction of the Oxynitrides of Vanadium, Niobium, and Tantalum. (2005) (4)
- First-Principles and Monte Carlo Studies of Magnetocaloric Effects (2016) (4)
- Mean-field RVB ground states of lattice models of CuNCN (2014) (4)
- Alkali‐Metal meta‐Hydroxyphenolates: Syntheses and Crystal Structures from Powder X‐Ray Diffraction (2003) (4)
- Synthese, Struktur und Eigenschaften von SrC(NH)3, einem stickstoffbasierten Carbonatanalogon mit Trinacriamotiv (2015) (4)
- Tailoring the Surface Properties of Bi2O2NCN by in Situ Activation for Augmented Photoelectrochemical Water Oxidation on WO3 and CuWO4 Heterojunction Photoanodes (2020) (4)
- Changes of the magnetic interactions in TlCo2Se2 upon metal substitution (2006) (4)
- Synthese und quantenchemische Untersuchung von Alkalimetallguanidinaten (2012) (4)
- A New Tool for Validating Theoretically Derived Anisotropic Displacement Parameters with Experiment: Directionality of Prolate Displacement Ellipsoids (2019) (4)
- ΘΦ: Solid state package allowing Bardeen-Cooper-Schrieffer and magnetic superstructure electronic states (2020) (4)
- Alkali Metal Compounds of Hydroquinone: Synthesis and Crystal Structure (2003) (4)
- New insights on the GeSexTe1-x phase diagram from theory and experiment. (2019) (4)
- A First‐Principles Study on Chromium Sesquioxide, Cr2O3 (2013) (4)
- Crystal Structure Refinement of M(NCNH)2 (M = Fe, Co) Based on Combined Neutron and X-ray Diffraction Data† (2011) (4)
- High-Pressure Behavior of Lead Cyanamide PbNCN (2018) (4)
- Neutron powder diffraction and theory-aided structure refinement of rubidium and cesium ureate (2016) (4)
- Group functions for the analysis of the electronic structures of polymers (2005) (4)
- The Ternary Nitrides GaFe3N and AlFe3N: Improved Synthesis and Magnetic Properties. (2009) (4)
- An Investigation of the Formation Mechanism of Copper(II) Carbodiimide (2010) (4)
- Crystal Structure, Chemical Bonding, and Magnetic Hyperfine Interactions in GdRu2SiC (2008) (4)
- Unusual Mn—Mn Spin Coupling in the Polar Intermetallic Compounds CaMn2Sb2 and SrMn2Sb2. (2006) (3)
- Tentative Structural Features of a Gapped RVB State in the Anisotropic Triangular Lattice. (2011) (3)
- [Co(I)(CN)2(CO)3]-, a new discovery from an 80-year-old reaction. (2013) (3)
- Synthese, Kristallstruktur und magnetische Eigenschaften des halbharten itineranten Ferromagneten RhFe3N† (2005) (3)
- Automated Bonding Analysis with Crystal Orbital Hamilton Populations. (2022) (3)
- A Theoretical Study on the Existence and Structures of Some Hypothetical First‐Row Transition‐Metal M(NCN) Compounds (2005) (3)
- A New Phase in the Binary Iron Nitrogen System? — The Prediction of Iron Pernitride, FeN2. (2011) (3)
- Hexaaquabis(dicyanoguanidine)terbium(III) trichloride (2003) (3)
- Phonon Spectroscopy in Antimony and Tellurium Oxides. (2020) (3)
- Synthesis, Crystal Structure, Symmetry Relationships, and Electronic Structure of Bismuth Carbodiimide Bi2(NCN)3 and Its Ammonia Adduct Bi2(NCN)3·NH3. (2021) (3)
- CeTiO2N oxynitride perovskite: paramagnetic 14N MAS NMR without paramagnetic shifts (2021) (3)
- Bi12O17Cl2 with a Sextuple BiO Layer Composed of Rock‐Salt and Fluorite Units and its Structural Conversion through Fluorination to Enhance Photocatalytic Activity (2022) (3)
- Deductive molecular mechanics of four-coordinated carbon allotropes. (2019) (3)
- Synthese und Charakterisierung von Strontium- und Bariumguanidinat (2016) (3)
- Metathesis and Redetermination of the Crystal Structure of Cadmium Carbodiimide, CdNCN (2021) (3)
- Bindungseigenschaften lokaler Strukturmotive in amorphem GeTe (2014) (3)
- The gapless energy spectrum and spin-Peierls instability of 1D Heisenberg spin systems in polymeric complexes of transition metals and hypothetical carbon allotropes (2019) (3)
- Exploring the impact of lone pairs on the structural features of alkaline‐earth (A) transition‐metal (M,M’) chalcogenides (Q) AMM’Q3 (2022) (3)
- First-Principles Plane-Wave-Based Exploration of Cathode and Anode Materials for Li and Na-ion Batteries (2021) (3)
- Synthesis and characterisation of a quaternary nitride series with spin-glass behaviour: SnxGe1−xFe3N (2019) (3)
- Synthesis and Crystal Structure Determination of a Guanidine Adduct of Sodium Guanidinate, NaCN3H4(CN3H5)2 (2011) (3)
- Eu8(NCN)5-deltaI6+2delta (delta= 0.05): a novel rare-earth carbodiimide iodide containing oligomeric tritetrahedral Eu8 clusters. (2005) (3)
- Sensibilization of p-NiO with ZnSe/CdS and CdS/ZnSe quantum dots for photoelectrochemical water reduction. (2020) (3)
- Electrical and Optical Properties of Cetineite‐Type Rb‐, Sr‐, and Ba‐Oxoselenoantimonates(III) (2008) (3)
- A novel europium carbodiimide that contains isolated europium tetrahedra and parallel chains of edge-sharing open handbag-like Eu6 units (2006) (3)
- The First Structurally Characterized Salts of Deprotonated Urea: M(CN2H3O) with M = Na, K, Rb, and Cs† (2014) (3)
- Cr2(NCN)3, a ferromagnetic carbodiimide with an unusual two-step magnetic transition (2016) (3)
- Silver Cyanoguanidine Nitrate Hydrate: Ag(C2N4H4)NO3·½ H2O, a Cyanoguanidine Compound Coordinating by an Inner Nitrogen Atom (2020) (3)
- Structural, mechanical, and magnetic properties of GaFe3N thin films (2016) (3)
- Exploring the Possible Anionic Redox Mechanism in Li-Rich Transition-Metal Carbodiimides (2021) (3)
- Why is Nitrogen so Different? Structure, Bonding and Magnetic Properties of some Model Nitrides, Carbides and Phosphides (2000) (3)
- Synthesis, Crystal Structure, and Electronic Structure of InCdBr3 (1995) (3)
- Bis(cyanoguanidine)silver(I) nitrate-cyanoguanidine (1/1). (2003) (3)
- INCRBR3 : A TERNARY INDIUM BROMIDE CONTAINING JAHN-TELLER UNSTABLE CR2+ AND THE MAGNETIC STRUCTURES OF INCRBR3 AND INFEBR3 (1999) (3)
- SmF4-6 conformation caused by 5d-2p orbital interactions (1993) (2)
- Syntheses, Crystal Structures, and Vibrational Properties of Two Lead Azide Halides PbN 3 X ( X = Cl, Br) (2020) (2)
- A First‐Principles Study on the Electronic, Vibrational, and Thermodynamic Properties of Jadeite and its Tentative Low‐Density Polymorph (2016) (2)
- A First-Principles Study of the Electronic and Structural Properties of ?-TaON (2007) (2)
- Introduction: the impact of theoretical methods on solid-state chemistry (2003) (2)
- Bonding diversity in rock salt-type tellurides: examining the interdependence between chemical bonding and materials properties (2021) (2)
- Tris(oxamide dioxime-κ2 N,N′)nickel(II) sulfate pentahydrate (2008) (2)
- Ab initio triangle maps for new insights into the crystal wave functions of carbon allotropes (2017) (2)
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- Crystal structure of copper(II) tetracyanamide dichloride, Cu(NCNH2)4Cl2 (2002) (2)
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- Synthesis, Structure Determination and Electronic Structure of Magnesium Nitride Chloride, Mg2NCl. (2015) (0)
- FeNCN as new molecular negative electrode materials for Li- and Na-ion (2016) (0)
- Carbodiimides with Extended Structure by an Azide—Cyanide Route: Synthesis and Crystal Structure of M2Cl2NCN (M: Eu and Sr). (2005) (0)
- Monoclinic polymorph of poly[[di-μ-aqua-triaquadi-μ-oxalato-barium(II)copper(II)] monohydrate] (2007) (0)
- Eu~8(NCN)~5~-~d~e~l~t~aI~6~+~2~d~e~l~t~a (delta = 0.05): a novel rare-earth carbodiimide iodide containing oligomeric tritetrahedral Eu~8 clusters (2005) (0)
- Crystal structure of indium magnesium tribromide, InMgBr3 (1997) (0)
- NiAs-derived cyanamide (carbodiimide) structures – a group-theoretical view (2023) (0)
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- Crystal Structures of Extended Europium Cyanamide—Carbodiimide Compounds Derived from Different Reaction Conditions: Temperature‐Controlled Syntheses of In0.08Eu4(NCN)3I3, Eu8I9(CN)(NCN)3, and In0.28Eu12(NCN)5I14.91. (2006) (0)
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- Synthesis, Crystal Chemistry and Magnetism of the Metal-Rich Borides MxRh7-xB3 (M: Cr, Mn, Ni; x = 0.39—1) with Th7Fe3-Type Structure. (2012) (0)
- Synthesis, Crystal Structure and High Temperature Behavior of an Anatase-Type Phase in the System Mg-Ta-O-N (2006) (0)
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- Ti8Fe3Ru18B8, a novel complex boride containing chains of Fe2 dumbbells: crystal structure and magnetism (2006) (0)
- Graphitic Nitrogen in Carbon Catalysts Important for the Reduction of Nitrite Revealed by 15N NMR Spectroscopy at Natural Abundance (2020) (0)
- Structural Transformation in LnHS (Ln = La, Nd, Gd, and Er) with Coordination Change between an S-Centered Octahedron and a Trigonal Prism. (2023) (0)
- Between Elemental Match and Mismatch: From K <sub>12</sub> Ge <sub>3.5</sub> Sb <sub>6</sub> to Salts of (Ge <sub>2</sub> Sb <sub>2</sub> ) <sup>2−</sup> , (2022) (0)
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- Arndt Simon zum 80. Geburtstag gewidmet (2019) (0)
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- Syntheses and Characterization of Diammine-Nickel/Cobalt(II)-Bisdicyanamide M(NH3)2[N(CN)2]2 with M = Ni and Co. (2019) (0)
- Mapping the band structure of GeSbTe phase change alloys around the Fermi level (2018) (0)
- POWTEX - The new high-intensity neutron TOF diffractometer at FRM II (2010) (0)
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- Exploring Chemical Bonding in Phase‐Change Materials with Orbital‐Based Indicators (Phys. Status Solidi RRL 4/2019) (2019) (0)
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- Vorhersage stickstoffbasierter Verbindungsklassen: Guanidinate T CN 3 ( T =V, Nb, Ta) und Orthonitridocarbonate T′ 2 CN 4 ( T′ =Ti, Zr, Hf) von Übergangsmetallen (2020) (0)
- Quantenchemische Untersuchungen von Oxidnitriden des Tantals (2008) (0)
- Crystal structure of trans-dichlorotetracyanamideiron(II), Fe(NCNH2)4Cl2 (2008) (0)
- Evaluierung der harmonischen Näherung durch Berechnung anisotroper Auslenkungsparameter (2020) (0)
- Simultane winkel- und wellenlängenabhängige Rietveld-Methodik für die Neutronenbeugung (2017) (0)
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- Crystal structure of indium magnesium tribromide, InMgBr3 (1997) (0)
- Book review (2002) (0)
- Atomistic Simulations of Solid‐State Materials Based on Crystal—Chemical Potential Concepts: Applications for Compounds, Metals, Alloys, and Chemical Reactions. (2002) (0)
- Temperature-Resolved Anisotropic Displacement Parameters from Theory and Experiment: A Case Study (2022) (0)
- Advanced Nitrides and Neutrons: New Nitridic Itinerant Ferromagnets and the High-performance Time-of-flight Neutron Diffractometer POWTEX (2009) (0)
- POWTEX visits POWGEN (2021) (0)
- Synthesis, crystal structures and physical properties of carbodiimides and related materials (2021) (0)
- Chemical Bonding Analysis of Materials by using COHP (2009) (0)
- CCDC 667210: Experimental Crystal Structure Determination (2009) (0)
- InFeBr3 and InMnBr3: Synthesis, Crystal Structure, Magnetic Properties, and Electronic Structure. (1995) (0)
- Automated Bonding Analysis with Crystal Orbital Hamilton Populations. (2022) (0)
- Layered chalcogenides and the density-of-energy (DOE) function (2017) (0)
- Li2[SeC2Se]·2NH3: A Crystalline Ammoniate with a -Se-C≡C-Se- Dianion. (2022) (0)
- HP-MoO2—A New High-Pressure Polymorph of Molybdenum Dioxide (2017) (0)
- Crystal structure of potassium tetrabromoindate(III), KInВг4 (1998) (0)
- Carbodiimide‐coordinated Europium Tetrahedra Interpenetrating with Condensed LiI6 Octahedra in LiEu2(NCN)I3 and LiEu4(NCN)3I3 (2004) (0)
- From Atomistic Surface Chemistry to Nanocrystals of Functional Chalcogenides (2016) (0)
- Synthesis and Structure of MNCN and M(HNCN)2 (M = Co, Ni) (2006) (0)
- CCDC 828362: Experimental Crystal Structure Determination (2012) (0)
- Synthesis, Crystal Chemistry and Magnetism of the Metal-rich Borides MxRh7–xB3 (M = Cr, Mn, Ni; x = 0.39–1) with Th7Fe3-type Structure (2011) (0)
- Nanosession: Phase Change Materials (2013) (0)
- K-carbide microstructures and the role of interfaces in high-Mn lightweight steels (2019) (0)
- Inside Back Cover: Unexpected Ge-Ge Contacts in the Two-Dimensional Ge4 Se3 Te Phase and Analysis of Their Chemical Cause with the Density of Energy (DOE) Function (Angew. Chem. Int. Ed. 34/2017) (2017) (0)
- The Orbital Origins of Chemical Bonding in Phase-Change Materials (2021) (0)
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