All Stories

  1. Searching for Laves Phase Superstructures: Structural and 27Al NMR Spectroscopic Investigations in the Hf–V–Al System
  2. From quartz (qtz) to diamond (dia) carbon topologies: Stepwise rationale from crystal chemistry and DFT investigations
  3. High-Pressure Phases of Boron Pnictides BX (X = As, Sb, Bi) with Quartz Topology from First Principles
  4. The germanides ScTGe2 (T = Fe, Co, Ru, Rh) – crystal chemistry, 45Sc solid-state NMR and 57Fe Mössbauer spectroscopy
  5. Detection of a Jahn–Teller mode as an ultrafast fingerprint of spin-transition-induced charge transfer in CoFe Prussian Blue Analogue
  6. Superdense Hexagonal BP and AlP with Quartz Topology: Crystal Chemistry and DFT Study
  7. Ultrahigh-Density Superhard Hexagonal BN and SiC with Quartz Topology from Crystal Chemistry and First Principles
  8. Cementite-type Y3Ru
  9. Crystal chemistry and ab initio investigations of new hard tetragonal C9 and C12 allotropes with edge- and corner-sharing C4 tetrahedra and diamond-related properties
  10. Crystal Chemistry and First Principles Studies of Novel Superhard Tetragonal C7, C5N2, and C3N4
  11. C7 (sp3-sp2) and -C8 (sp3-sp1): Novel ultra-hard trigonal hybrid diamonds from crystal engineering and first principles
  12. SrMg2Ga2 with ThCr2Si2-type structure
  13. Novel Ultrahard C6 with Mixed sp3-sp2 Hybridizations and Semiconducting Behavior: Crystal Chemistry and First Principles Investigations
  14. Novel Ultrahard Extended Hexagonal C10, C14 and C18 Allotropes with Mixed sp2/sp3 Hybridizations: Crystal Chemistry and Ab Initio Investigations
  15. Novel ultra-hard hexacarbon allotropes from first principles
  16. Crystal chemistry rationale and ab initio investigation of ultra-hard dense rhombohedral carbon and boron nitride
  17. First-principles Investigations of Tricarbon: From the isolated C3 molecule to a novel ultra-hard anisotropic solid.
  18. Ultra-hard rhombohedral carbon by crystal chemistry and ab initio investigations
  19. Electron Lone-Pairs Stereochemistry and Drastic van der Waals and Pressure Effects in AsF3 from First Principles
  20. Crystal chemistry and ab initio prediction of ultrahard rhombohedral B2N2 and BC2N
  21. Electronic and Magnetic Structures of New Interstitial Boron Sub-Oxides B12O2:X (X = B, C, N, O)
  22. Charge transfer driven by ultrafast spin transition in a CoFe Prussian blue analogue
  23. rh.-B12 as host of interstitial atoms: Review of a large family with illustrative study of B12{CN2} from first-principles
  24. C-2p Spin-Polarizations along with Two Mechanisms in Extended Carbon Multilayers: Insight from First Principles
  25. Diiron in extended carbon networks: Magnetic properties of model Fe2C6 and Fe2C12 from first principles
  26. Se2TiO6E2 Ternary Oxide Characteristic of Isolated TiO6 Octahedra with the Shear Effect of SeIVE Electron Lone Pair (E): Combined Crystal Chemistry and ab Initio Study
  27. Direct observation of nuclear reorganization driven by ultrafast spin transitions
  28. Joint stereochemical and ab initio overview of SnII electron lone pairs (E) and F−(E) triplets effects on the crystal networks, the bonding and the electronic structures in a family of tin fluorides
  29. Nitrided FeNi: Chemical versus magnetovolume effects from ab initio
  30. Electronic structures of new layered hexaboron Cr–B compounds from first principles
  31. Correlations of Crystal and Electronic Structure via NMR and X-ray Photoelectron Spectroscopies in the RETMAl2 (RE = Sc, Y, La–Nd, Sm, Gd–Tm, Lu; TM = Ni, Pd, Pt) Series
  32. First principles investigation of magnetic new carbon-rich layered compounds UC (n= 2, 6, 12)
  33. Cr2N2Se covalent ferromagnet proposed from first principles with properties close to CrO2
  34. Coloring in the ZrBeSi-type structure
  35. ZrNiAl-type gallides with pronounced metal-metal bonding, and the dimorphism of ScPdGa
  36. Lattice phonon modes of the spin crossover crystal [Fe(phen)2(NCS)2] studied by THz, IR, Raman spectroscopies and DFT calculations
  37. First principles investigations of Fe, Co, Ni in model honeycomb carbon networks
  38. Magnetization on nitrogen in extended honeycomb carbon layers from first principles: Case studies of CxN (x = 2, 6, 12)
  39. Electronic structure and magnetic ordering of NiN and Ni2N from first principles
  40. Chelating Mechanisms of Transition Metals by Bacterial Metallophores “Pseudopaline and Staphylopine”: A Quantum Chemical Assessment
  41. Peculiar magnetic properties of NC6 and NC12 layered compounds from first principles
  42. Preface in memory of professor Gérard Demazeau (June 8, 1943–November 3, 2017)
  43. n s 2 lone pair (E) and structural evolution of trichlorides M*Cl 3 E (M* = N, P, As, Sb and Bi) series. Stereochemistry and ab initio topology of Cl electron pair triplets
  44. Rare earth-rich compounds RE 9 T Mg 4 ( RE  = Y, Dy-Tm, Lu; T  = Ru, Rh, Os, Ir) with an ordered Co 2 Al 5 -type structure
  45. High pressure in solid state chemistry: Combined experimental and modeling approaches for assessing and predicting properties
  46. First Principles Study of Topochemical Effects and Electronic Structure Relationships between ANCl and A2N2Se (A = Zr, Ce) Assimilated to Pseudo-Binaries: {AN}Cl and {A2N2}Se
  47. The alkaline earth-palladium-germanides Sr3Pd4Ge4 and BaPdGe
  48. Combined crystal chemistry and DFT studies of ThNCl and Th 2 N 2 X (X: chalcogen) behaving as pseudo-binaries
  49. Impact of Spin State Transition on Vibrations of [Fe-(PM-BiA)2 (NCS)2 ] and [Fe-(PM-PEA)2 (NCS)2 ] Spin Crossover Compounds: Experimental and Theoretical Far IR and Raman Study
  50. Stereochemistry and ab initio topology analyses of electron lone pair triplets and twins in interhalogen compounds and halogen suboxides
  51. Electronic and Structural Dynamics During the Switching of the Photomagnetic Complex [Fe(L222 N5 )(CN)2 ]
  52. (CaO) n IrO 2 ( n = 1, 2, 4) family: Chemical scissors effects of CaO on structural characteristics correlated to physical properties. Ab initio study
  53. Two superstructures of Ce3Rh4Ge4
  54. First principles studies of hydrogen insertion effects on magnetic properties, bonding and structure reordering of UZr 2
  55. Coherent structural trapping through wave packet dispersion during photoinduced spin state switching
  56. Strong p -magnetism in carbon suboxide C 2 O devised from first principles
  57. Stereochemistry of nitrogen E lone pair in NH 3 E, NOFE, N 2 O 3 E 2 , AgNO 2 E, and NCl 3 E
  58. n s 2 n p 4 ( n  = 4, 5) lone pair triplets whirling in M*F 2 E 3 (M* = Kr, Xe): Stereochemistry and ab initio analyses
  59. Electronic structure and chemical bonding in LaIrSi-type intermetallics
  60. The nitridoborate nitrides Mg3[BN2]N and Ca3[BN2]N – electronic structure and chemical bonding
  61. First-principles investigations of the electronic and magnetic structures and the bonding properties of uranium nitride fluoride (UNF)
  62. Electronic and magnetic structures and bonding properties of Ce 2 CrN 3 and U 2 CrN 3 from first principles
  63. ChemInform Abstract: Quaternary Germanides RE3TRh4Ge4(RE: Ce, Pr, Nd; T: Nb, Ta) - A New Coloring Variant of the Aristotype AlB2.
  64. Unusual onset of p -element magnetization in a two dimensional structure
  65. Drastic changes of electronic structure and crystal chemistry upon oxidation of SnII2TiO4E2 into SnIV2TiO6: An ab initio study
  66. Quaternary GermanidesRE3TRh4Ge4(RE= Ce, Pr, Nd;T= Nb, Ta) - A New Coloring Variant of the Aristotype AlB2
  67. Tl(I) to Po(IV) 6s2 lone pairs in tetrahedral, triangular bipyramidal, square pyramidal, octahedral and hexahedral geometries: Crystal chemistry and ab initio visualizations and analyses
  68. Ab initio proposition of novel BCN3 hard material based on the intergrowth of wurtzite and pyrite-like motifs
  69. Ab initio studies of the structural, electronic, and optical properties of quaternary BxAlyGa1–x–yN compounds
  70. Lone electron pair (E) role on the crystal structures and the mechanism of high ionic conductivity of PbSnF 4 E 2 . Stereochemical and ab initio investigations
  71. Ternary silicides ScIr4Si2 and RERh4Si2 (RE = Sc, Y, Tb-Lu) and quaternary derivatives RERh4Si2–xSnx (RE = Y, Nd, Sm, Gd-Lu) – structure, chemical bonding, and solid state NMR spectroscopy
  72. Dimorphic HT- and LT-TbTiGe: Electronic and magnetic structures and bonding properties from first principles
  73. A ZrNiAl related high-pressure modification of CeRuSn
  74. Activation of coherent lattice phonon following ultrafast molecular spin-state photo-switching: A molecule-to-lattice energy transfer
  75. ChemInform Abstract: Rhodium-Rich Germanides RERh4Ge2(RE: Y, Gd-Lu): Structure and Bonding.
  76. First principles investigation of the crystal and electronic structures of CeNCl and “CeNF”
  77. Chemical bonding in equiatomic cerium intermetallics – The case of CeMgSn, CePdSn, and CeMgPb
  78. Coherent view of crystal chemistry and ab initio analyses of Pb(II) and Bi(III) lone pair in square planar coordination
  79. Rhodium-rich germanides RERh4Ge2 (RE = Y, Gd–Lu): structure and bonding
  80. LaMgX and CeMgX (X = Ga, In, Tl, Pd, Ag, Pt, Au) with ZrNiAl type structure – A systematic view on electronic structure and chemical bonding
  81. ChemInform Abstract: The Gallium Intermetallics REPdGa3(RE: La, Ce, Pr, Nd, Sm, Eu) with SrPdGa3-Type Structure.
  82. Ultrafast Light-Induced Spin-State Trapping Photophysics Investigated in Fe(phen)2(NCS)2 Spin-Crossover Crystal
  83. Multiscale Experimental and Theoretical Investigations of Spin Crossover FeII Complexes: Examples of [Fe(phen)2(NCS)2] and [Fe(PM-BiA)2(NCS)2]
  84. First principles account for large changes in electronic structure and bonding from LaCu to LaCuMg and LaCuMg4
  85. Femtosecond spin-state photo-switching dynamics in an FeIII spin crossover solid accompanied by coherent structural vibrations
  86. Crystal and chemical anisotropy effects in AE2ZnN2, (AE = Ca, Sr, Ba) from ab initio
  87. Chemical bonding in RFe6Ge4 (R = Li, Sc, Zr) and LuTi6Sn4 with rhombohedral LiFe6Ge4 type structure
  88. ChemInform Abstract: Electronic Structure, Chemical Bonding and Electrochemical Characterization of Li2CuSn2and Li2AgSn2.
  89. The Gallium Intermetallics REPdGa3 (RE=La, Ce, Pr, Nd, Sm, Eu) with SrPdGa3-type Structure
  90. Electronic structure and peculiar bonding properties of NdNiMg5 from first principles
  91. Sequential Activation of Molecular Breathing and Bending during Spin-Crossover Photoswitching Revealed by Femtosecond Optical and X-Ray Absorption Spectroscopy
  92. Electronic structure and crystal phase stability of palladium hydrides
  93. In silico CrNF, a half-metallic ferromagnetic nitride–fluoride mimicking CrO2
  94. Ab initio study of MgH 2 : Destabilizing effects of selective substitutions by transition metals
  95. Electronic Structure, Chemical Bonding and Electrochemical Characterization of Li2CuSn2 and Li2AgSn2
  96. Electronic and magnetic structures and bonding properties of Ce2T2X (T = nd element; X = Mg, Cd, Pb or Sn) intermetallics from first principles
  97. ChemInform Abstract: The Silicides YT2Si2(T: Co, Ni, Cu, Ru, Rh, Pd): A Systematic Study by89Y Solid-State NMR Spectroscopy.
  98. The Family of LiCo6P4Type Compounds - Trends in Electronic Structure and Chemical Bonding
  99. Drastic changes in the electronic and magnetic structures of hydrogenated U2Ti intermetallic from first principles
  100. Pressure induced metallization of fordite SnNb2O6 from first principles
  101. The Silicides YT2Si2 (T =Co, Ni, Cu, Ru, Rh, Pd): A Systematic Study by 89Y Solid-state NMR Spectroscopy
  102. Drastic changes of electronic structure, bonding properties and crystal symmetry in Zr2Cu by hydrogenation, from ab initio
  103. Carbon-modified MgH2: Experimental and ab-initio Investigations
  104. Ab-initio Studies of the Electronic Structures of the Hexavalent Uranium Compounds K2UO4 and Na4UO5
  105. The U4Re7Si6 type – Trends in electronic structure and chemical bonding
  106. Advanced Technologies for Produced Water Treatment
  107. Kinetic Hydrate Inhibitor Removal by Physical, Chemical and Biological Processes
  108. Kinetic Hydrate Inhibitor Removal by Physical, Chemical and Biological Processes
  109. Changes in electronic, magnetic and bonding properties from Zr2FeH5 to Zr3FeH7 addressed from ab initio
  110. Review on cerium intermetallic compounds: A bird's eye outlook through DFT
  111. ChemInform Abstract: The Ternary Germanides UMnGe and U2Mn3Ge.
  112. ChemInform Abstract: Transition Metal Hydrido-Complexes: Electronic Structure and Bonding Properties
  113. Ab initio investigations of the electronic and magnetic structures of CoH and CoH2
  114. ChemInform Abstract: Linear Infinite Cadmium Chains in CaAu4Cd2and Other Intermetallics with YbMo2Al4-Type Structure.
  115. The ternary germanides UMnGe and U2Mn3Ge
  116. Change of the cerium valence with temperature – Structure and chemical bonding of HT-CeRhGe
  117. Molecular dynamics of spin crossover: The (P,T) phase diagram of [Fe(PM-BIA)2(NCS)2]
  118. Ab initio investigations of the electronic structures and chemical bonding in LiCo6P4 and Li2Co12P7
  119. Single-crystal Data of Ternary Germanides RE2Nb3Ge4 (RE = Sc, Y, Gd–Er, Lu) and Sc2Ta3Ge4 with Ordered Sm5Ge4-type Structure
  120. ChemInform Abstract: CaTMg2and CaTCd2(T: Rh, Pd, Pt) with YPd2Si-Type Structure.
  121. Drastic changes of electronic, magnetic, mechanical and bonding properties in Zr2Co by hydrogenation
  122. Drastic changes in electronic, magnetic, mechanical and bonding properties from Zr2CoH5 to Mg2CoH5
  123. Ab initio investigation of the crystal and electronic structures of the nitride fluoride ThNF
  124. Magnesium and Cadmium in Covalently-Bonded Lonsdaleite Networks: Synthesis, Structure, and Bonding ofAETMg2and SrTCd2(AE= Ca, Sr;T= Pd, Ag, Pt, Au)
  125. First principles study of the electronic and magnetic structures and bonding properties of UCoC2 ternary, characteristic of C–C units
  126. Light elements-induced iono-covalent character in MgH2: An ab-initio approach
  127. Linear infinite cadmium chains in CaAu4Cd2 and other intermetallics with YbMo2Al4-type structure
  128. CaTMg2 and CaTCd2 (T =Rh, Pd, Pt) with YPd2Si-type Structure
  129. Spin crossover complexes [Fe(NH2trz)3](X)2·nH2O investigated by means of polarized Raman scattering and DFT calculations
  130. Electronic Structure and Bonding in YTi2Ga4 – A Gallide with Linear Titanium Chains and Four-bonded Gallium Atoms
  131. Intermediate cerium valence intermetallics Ce4RuMg, Ce23Ru7Mg4, CeRu2Mg5, and Ce2Ru4Mg17: Electronic structures and chemical bonding from DFT
  132. First principles investigations of the electronic structure and chemical bonding of U3Si2C2 – A uranium silicide–carbide with the rare [SiC] unit
  133. Underpinning energetics of lithium bonding and stability in the Li–Pt–Sn system
  134. ScPdZn and ScPtZn with YAlGe Type Structure - Group-Subgroup Relation and45Sc Solid State NMR Spectroscopy
  135. Transition metal hydrido-complexes: Electronic structure and bonding properties
  136. Electronic structure and chemical bonding of Li4Pt3Si
  137. Ab initio investigations of the electronic structure and lithium stability in Li2UN2 and LiUN2
  138. Ab initio investigation of the electronic structure of CeRh2Sb2
  139. Ab initio investigations of the electronic structure and chemical bonding of Li2ZrN2
  140. ChemInform Abstract: Intermetallic Hydrides: A Review with Ab Initio Aspects
  141. Electronic structure and bonding of the hydrides Mg3TH7 (T = Mn, Re) from first principles
  142. Solid-state 119Sn NMR and M¨ossbauer Spectroscopic Studies of the Intermediate-valent Stannide CeRuSn
  143. ChemInform Abstract: Segregation of Calcium and Magnesium into Different Substructures. Ca4Ag0.948Mg and Other Compounds with Gd4RhIn-Type Structure.
  144. ChemInform Abstract: Electronic Structure and Chemical Bonding of LiYSi
  145. 7Li and 29Si solid state NMR and chemical bonding of La2Li2Si3
  146. Electronic structure and chemical bonding of LiYSi
  147. The predominance of the rutile phase of SnO2 : First principles study
  148. Electronic structure and chemical bonding of α- and β-CeIr2Si2 intermediate valence compounds
  149. ChemInform Abstract: SrAu4.76In1.24with YbMo2Al4-Type Structure.
  150. Electronic structure and anisotropic chemical bonding in TiNF from ab initio study
  151. Segregation of Calcium and Magnesium into Different Substructures. Ca4Ag0.948Mg and Other Compounds with Gd4RhIn-type Structure
  152. Dimorphic LaPdSn and ErAgSn – A first principles study
  153. Drastic Change of the Ferromagnetic Properties of the Ternary Germanide GdTiGe through Hydrogen Insertion
  154. Nickel induced iono-covalent character of hydrogen in RbMgH3 from first principles
  155. SrAu4.76In1.24 with YbMo2Al4-type Structure
  156. First principles investigations of the hydrogenation effects on the electronic structure and the chemical bonding of CeIrAl
  157. ChemInform Abstract: Crystal and Electronic Structure of LaPdSn and RE3Pd4Sn6 (RE: La, Ce).
  158. Effect of the Ball Milling Conditions, under Air, on the Preliminary Hydriding Properties of the Mixtures Mg-x Wt% Graphite. Role of Solvent
  159. Electronic properties of oxides: Chemical and theoretical approaches
  160. Ab initio investigations of the Ca2IrO4-type structure as a “post-K2NiF4”: Case study of Na2OsO4
  161. Crystal and electronic structure of LaPdSn and RE3Pd4Sn6 (RE = La, Ce)
  162. Electronic structure and equation of state of PdO2 from ab initio
  163. Ab initio study of the hydrogenation effects on the electronic, chemical, and magnetic structures of CeIrSb
  164. Palladium site ordering and the occurrence of superconductivity in Bi2Pd3Se2−xSx
  165. New Quaternary Hydride CeZnSnH1.5: Structure, Magnetism, and Chemical Bonding
  166. First Principles Investigation of the Stability and the Chemical Behavior of Hydrogen in ThCoH4
  167. Ab initio investigations of the perovskite and K2NiF4 phases in the Cs–Ca–H system
  168. First principles study of Ca2PtO4 in K2NiF4 and ‘post-K2NiF4’ type structures
  169. Semiconducting (half-metallic) ferromagnetism in Mn(Fe) substituted Pt and Pd nitrides
  170. Intermetallic hydrides: A review with ab initio aspects
  171. YNi and its hydrides: Phase stabilities, electronic structures and chemical bonding properties from first principles
  172. AMoO4 (A = Mg, Ni) molybdates: Phase stabilities, electronic structures and chemical bonding properties from first principles
  173. New Hydrides REScSiH and REScGeH (RE = La, Ce): Structure, Magnetism, and Chemical Bonding
  174. Potential existence of postperovskite nitrofluorides: In silico LaZrN2F
  175. ChemInform Abstract: Electronic and Magnetic Properties of Co-Substituted Fe4N.
  176. ChemInform Abstract: Complex Borides RERu4B4 (RE: Ce, Pr, Nd, Sm) - Bonding Peculiarities and Magnetic Properties.
  177. Stability of the hydrides REMgNi4H4 (RE = Y, Gd) from first principles
  178. ChemInform Abstract: The Plumbide CeZnPb - Structure, Magnetism, and Chemical Bonding.
  179. Potential existence of anti-postperovskite iron nitride Fe4N
  180. Hydrogenation Inducing Ferromagnetism in the Ternary Antiferromagnet NdCoSi
  181. Lattice anisotropy, electronic and chemical structures of uranyl carbonate, UO2CO3, from first principles
  182. The plumbide CeZnPb – Structure, magnetism, and chemical bonding
  183. Ab initio Molecular and Solid-state Studies of the Spin Crossover System [Fe(phen)2(NCS)2]
  184. Potential existence of post-perovskite nitrides; DFT studies of ThTaN3
  185. Ternary Silicides Sc3TSi3 (T = Ru, Rh, Ir, Pt) - Structure, Chemical Bonding, and Solid State NMR 
  186. DFT study of electronic and magnetic structure of perovskite and post-perovskite CaRhO3
  187. DFT study of magneto-volume effects in iron and cobalt nitrides
  188. ChemInform Abstract: X-Ray/Neutron Diffraction Studies and ab initio Electronic Structure of CeMgNi4and Its Hydride.
  189. Complex Borides RERu4B4 (RE = Ce, Pr, Nd, Sm) - Bonding Peculiarities and Magnetic Properties 
  190. Pressure dependence of electronic and optical properties of Zinc-blende GaN, BN and their B0.25Ga0.75N alloy
  191. DFT study of hydrogen instability and magnetovolume effects in CeNi
  192. From antiferromagnetic to ferromagnetic ordering induced by hydrogenation of the compounds NdCoSi and NdCoGe
  193. ChemInform Abstract: New Ternary Silicide LiRh2Si2— Structure and Bonding Peculiarities.
  194. La6Pd13Cd4 and Ce6Pd13Cd4 with palladium-centred rare earth octahedra: synthesis, structure, and chemical bonding
  195. ChemInform Abstract: Unusually Short Ce-Ru Distances in CeRuAl and Related Compounds.
  196. X-ray/neutron diffraction studies and ab initio electronic structure of CeMgNi4 and its hydride
  197. New Ternary Silicide LiRh2Si2- Structure and Bonding Peculiarities
  198. Electronic band structure of from first principles
  199. Electronic structure and chemical bonding properties of UO2F2 from first principles
  200. Unusually Short Ce–Ru Distances in CeRuAl and Related Compounds
  201. Huge influence of hydrogenation on the magnetic properties and structures of the ternary silicide NdMnSi
  202. Influence of pressure on the magnetic ordering of CeNiSnH and CeNiSnH1.8hydrides
  203. Structure, chemical bonding, and 45Sc solid state NMR of Sc2RuSi2
  204. Electronic structure and lattice anisotropy of
  205. Various magnetic behaviors of the hydrides deriving from the tetragonal CeFeSi-type compounds
  206. Investigation of changes in crystal and electronic structures by hydrogen within LaNi5 from first-principles
  207. ChemInform Abstract: Ferromagnetic Ordering in CeZnSn.
  208. First principles studies of the electronic and magnetic structures of complex
  209. First-principle study of hydrogen stability within TiCo3
  210. First principles studies of ZrNi and ZrNiH3
  211. ChemInform Abstract: Structure and Properties of LnRhZn (Ln: La Ce, Pr, Nd).
  212. Ferromagnetic Ordering in CeZnSn
  213. First principles studies of SnTiO3 perovskite as potential environmentally benign ferroelectric material
  214. Structural and electronic properties of zinc blende BxGa1−xN nitrides
  215. ChemInform Abstract: Ab initio Calculations of Electronic Band Structure and Charge Densities of Zinc Blende-Type GaN, BN and Their Solid Solution B0.5Ga0.5N.
  216. Structure and properties of RERhZn (RE=La, Ce, Pr, Nd)
  217. ChemInform Abstract: Structure and Chemical Bonding of PrRuSn.
  218. Interplay of negative pressure and hydrogen chemical effects in CeRhSn from first principles
  219. ChemInform Abstract: Electronic Structure and Chemical Bonding within MgB2and Related Borides from First Principles
  220. Ab initio investigation of perovskite and post-perovskite CaPtO3
  221. Molecular and all-solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)6] (M=V, Ni) complexes
  222. First principles study of the electronic and magnetic structures of U2Ni2SnH2
  223. Hydrogen insertion effects on the magnetic properties and chemical bonding within C14 Laves phases
  224. Stability and magnetic properties of Mn-substituted ScN semiconductor from first principles
  225. Electronic Structure and Chemical Bonding within MgB2 and Related Borides from First Principles
  226. Structural, thermal, and electrical properties of CrSi2
  227. Electronic and magnetic properties and chemical bonding ofCeMSn(M=Rh,Ru)from first principles
  228. Synthesis, Structure and Chemical Bonding of Ln4RuMg (Ln: La—Nd, Sm, Gd—Ho).
  229. Chemical Bonding in Metallic Rutile-Type Oxides TO2 (T: Ru, Rh, Pd, Pt).
  230. “Covalent Magnetism” and Invar-Like Behavior within Ternary Nitrides: An ab initio Study
  231. Synthesis, Structure and Chemical Bonding ofRE4RuMg (RE = La–Nd, Sm, Gd–Ho)
  232. First-principles study of the electronic and magnetic structures of the tetragonal and orthorhombic phases ofCa3Mn2O7
  233. “Covalent Magnetism” and Invar-like Behavior within Ternary Nitrides: An ab initio Study
  234. Chemical Bonding in Metallic Rutile-type Oxides TO2 (T = Ru, Rh, Pd, Pt)
  235. Ab initiostudies of magnetic properties of cobalt and tetracobalt nitrideCo4N
  236. Pressure-induced delocalization in intermetallic system UMn2Ge2
  237. New Intermetallic Compounds Ln4Co2Mg3 (Ln: Pr, Gd, Tb, Dy) — Syntheses, Structure, and Chemical Bonding.
  238. Ab initio investigation of the electronic structure and the magnetic trends within equiatomic FeN
  239. Ab initioanalysis of magnetovolume versus chemical effects in CeRuSi and its hydride
  240. Predicting metallic conductivity in oxides from simple chemical criteria
  241. Ab initio investigation of the electronic structures of ternary germanides CeRhGe and CeIrGe
  242. Structural stability and magnetism of FeN from first principles
  243. New Intermetallic Compounds RE4Co2Mg3 (RE = Pr, Gd, Tb, Dy) – Syntheses, Structure, and Chemical Bonding
  244. Structure, ordering, and bonding of half antiperovskites: PbNi3/2S and BiPd3/2S
  245. Ab initio studies of the electronic structure of the quaternary system LiBC4N4
  246. Cobalt Centered TrigonalRE6 Prisms and Mg4 Clusters as Basic Structural Units inRE4CoMg (RE = Y, La, Pr, Nd, Sm, Gd–Tm)
  247. First principles investigation of the electronic structure of La2MnNiO6: An insulating ferromagnet
  248. Magnetic ground state of UCu2X2 (X=Si, Ge) from first principles
  249. A model study for the breaking of cyanogen out of CNx within DFT
  250. Influence of Ce–H bonding on the physical properties of the hydrides CeCoSiH1.0and CeCoGeH1.0
  251. Structural geomimetism: A conceptual framework for devising new materials from first principles☆
  252. From antiferromagnetic ordering to spin fluctuation behavior induced by hydrogenation of ternary compounds CeCoSi and CeCoGe
  253. Ab initioinvestigation of the nitrofluoride SiNF
  254. First principles study of the stability of SiNF
  255. Spin Dimer and Electronic Band Structure Analyses of the Ferromagnetism versus Antiferromagnetism in SeCuO3and TeCuO3
  256. Electronic structure of the antiferromagnetic semiconductorMnSb2S4
  257. Pressure dependence of magnetic properties of CrO2 from theory
  258. Ab initio investigation of the magnetic states of Ca2MnO4 and Ca2MnO3.5
  259. Interplay of Electronic Structure and Bulk Properties in 2D and 3D Ternary Carbonitrides from First Principles.
  260. Density functional theory calculations on microscopic aspects of oxygen diffusion in ceria-based materials
  261. Interplay of Electronic Structure and Bulk Properties in 2D and 3D Ternary Carbonitrides from First Principles
  262. Ab initioapproach of the hydrogen insertion effect on the magnetic properties ofYFe2
  263. Effect of H insertion on the magnetic, electronic, and structural properties of CeCoSi
  264. Ab Initio Investigations in Magnetic Oxides
  265. Investigation of the Electronic and Structural Properties of Potassium Hexaboride, KB 6 , by Transport, Magnetic Susceptibility, EPR, and NMR Measurements, Temperature-Dependent Crystal Structure Determination, and Electronic Band Structure Calculations
  266. Approach of charge disproportionation in the perovskite oxide TlNiO3 from ab initio electronic structures
  267. On the ordering in new low gap semiconductors: PtSnS, PtSnSe, PtSnTe. Experimental and DFT studies
  268. Potential new candidates for hard materials within the ternary XC3N3 (X = B, Al, Ga) stoichiometry
  269. First principles search of hard materials within the SiCN ternary system
  270. Calculated electronic properties of the mixed perovskite oxides: CaCu3T4O12 (T=Ti, Cr, Mn, Ru) within the DFT
  271. DFT calculations on the electronic structure of CuTe2 and Cu7Te4
  272. Chemical pressure and hydrogen insertion effects in CeNiIn
  273. In search of new candidates for ultra-hard materials: the ternary BC3N3 stoichiometry
  274. A model study for the breaking of N2 from CNx within DFT
  275. Structure and electronic properties of new model dinitride systems: a density-functional study of CN2, SiN2, and GeN2
  276. Electronic band structure calculations on the antiferromagnetic ternary compounds Ce3Ni2X7 (X = Ge and Sn) and CeNiGe3
  277. Investigation of the Young's modulus of TiB needles in situ produced in titanium matrix composite
  278. Ab initio investigations in magnetic oxides
  279. Chemical bonding and magnetic trends within the iron–nitrogen system
  280. Magnetic properties of oxygen deficient manganite Ca4Mn4O10
  281. Effets chimiques et magnétovolumiques compétitifs dans les nitrures d’insertion
  282. Density-functional theory investigation of hardness, stability, and electron-energy-loss spectra of carbon nitrides withC11N4stoichiometry
  283. Search for ultra-hard materials: theoretical characterisation of novel orthorhombic BC2N crystals
  284. Experimental study of physical properties in the complex magnetic phase diagram ofCe(Rh1−xRux)3B2
  285. Investigation of the bonding and magnetic properties of U3Cu4Ge4 and structurally related systems
  286. 59Co and6,7Li MAS NMR in Polytypes O2 and O3 of LiCoO2
  287. Étude des structures électroniques de In2O3 pur et dopé avec l’étain
  288. Ab initio search of carbon nitrides, isoelectronic with diamond, likely to lead to new ultra hard materials
  289. First-principles characterisation of new ternary heterodiamond BC2N phases
  290. Near-Edge X-ray Absorption Spectra of Carbon-Nitride Molecules and Solids
  291. Local spin density investigations in oxide systems with half metallic ferromagnetic properties
  292. Band Magnetism in A2T2Sn (A=Ce, U; T=Ni, Pd) from Local Spin Density Functional Calculations
  293. The electronic structures of uranium borides from local spin density functional calculations
  294. Stability and electronic property investigations of the graphitic C3N4 system showing an orthorhombic unit cell
  295. Local spin density functional investigations of the chemical bonding and of the magnetism in some uranium ternary intermetallic systems: How physics and chemistry can meet in the solid state
  296. Core ionization energies of carbon–nitrogen molecules and solids
  297. Electronic density of states,1score-level shifts, and core ionization energies of graphite, diamond,C3N4phases, and graphiticC11N4
  298. Relative stabilities, bulk moduli and electronic structure properties of different ultra‐hard materials investigated within the local spin density functional approximation
  299. Zn3In2O6-crystallographic and electronic structure
  300. The γ-Fe4N system revisited: an ab initio calculation study of the magnetic interactions
  301. Local spin density functional investigations of a manganite with perovskite-type derived structures
  302. Calculated magnetic and electronic properties of the double perovskites La2TIrO6 (T=Mn, Fe, Co)
  303. Local spin density functional investigations of the ternary systems UT2Ge2 (T=Mn,Fe)
  304. Chemical bonding and magnetism in the germanides HT-UCo2Ge2, UGe3 and U3Co4Ge7 from local spin density functional calculations
  305. Chemical bonding and band magnetism in UTSn (T=Fe, Co, Ni, Pd) Stannides from first principles
  306. Chemical bonding and magnetism in the ternary germanides UT2Ge2 (T = 3d transition metal) from local spin density functional calculations
  307. First Principles Calculations of the Electronic Structures of Magnetic Compounds
  308. Chemical bonding and magnetism in the equiatomic intermetallic system UCoSn from first principles
  309. Ab initio analysis of magnetic properties in noncollinearly orderedMn4N
  310. Local spin density functional investigations of the chemical bonding and magnetism in the CMR pyrochlore compound Tl2Mn2O7
  311. First-principles investigations of the electronic, optical and chemical bonding properties of SnO2
  312. Local density functional calculations of the electronic structures ofTi2AlC and Ti3AlC
  313. Electronic structure of intercalated metal disulfides ( and ) studied by XPS and theoretical calculations
  314. The electronic and magnetic structures of stoichiometric SrCoO3: ASW calculations
  315. Investigation of the electronic structure of carbon-containing TiAl
  316. The calculated electronic and magnetic properties of U2T2Sn (T  Fe, Co, Ni)
  317. Cr1−xIrxO2 (0 < x < 0.3), a ferromagnetic material with high coercivity
  318. Defect states of ferrimagnetic Mn4N
  319. High field Mössbauer spectroscopy on Mn-substituted Fe3N
  320. Orbital magnetism in URhSn
  321. The magnetic structure of SrFeO3 calculated within LDA
  322. High field Mössbauer investigations of FexN (x=3,4)
  323. Band theoretical investigations within the local density approximation of the ferromagnetic silicides: UFe10Si2, UCo10Si2 and YFe10Si2
  324. New ferromagnetic oxides derived from the perovskite structure prepared under high pressures
  325. Solvothermal synthesis of nitrides as fine particles
  326. A new ferromagnetic oxide La2MnIrO6: Synthesis, characterization, and calculation of its electronic structure
  327. Investigation of the magnetic structure of CrN
  328. The volume dependence of the magnetization and NMR of Fe4N and Mn4N
  329. Correlations between the structural distortion of LaCuO3 lattice and the resulting physical properties
  330. Electronic and Magnetic Properties of Fe2N and FeN: Trends of the Magnetism of the Fe-N System
  331. Morphological and magnetic properties of Ru, Os and Ir-substituted Fe/sub 4/N
  332. Calculated electronic and magnetic structure of the nitridesNiFe3N andPdFe3N
  333. Coercive field enhancement of rare-earth-coated Fe4N nitride particles
  334. Influence of surface coating on the magnetic properties of Fe4N particles
  335. Magnetovolume effects in PtFe3N
  336. Pressure dependence of magnetic properties of Fe4N and Mn4N
  337. Pressure dependence of the magnetisation and Mn nmr of Mn4N
  338. Pressure dependence of the magnetization of NiFe3N
  339. The magnetic properties of iron nitride: Fe8N
  340. Crystallographic and infra-red investigations of GaAso4polymorphs
  341. Lattice spacing dependence of the magnetization of the nitride Mn4N
  342. The electronic and magnetic properties of NiFe3N
  343. Enhancement of the coercivity of γ-Fe2O3 by hydrothermal treatment
  344. Investigations on the high-pressure varieties of GaAsO4
  345. Influence of the substitution of manganese for iron in the Fe4N lattice on particle formation and magnetic properties
  346. Magnetic particles derived from iron nitride
  347. THE MAGNETIC AND ELECTRONIC PROPERTIES OF Fe4N AND Mn4N
  348. Static modelling of the fast ion conductors β-KBiF4, and γ-RbBiF4
  349. The calculated electronic and magnetic structures of Fe4N and Mn 4N
  350. Influence de l'oxygène sur les propriétés cristallographiques et électriques des materiaux de type tysonite
  351. Correlations entre defauts ponctuels et proprietes de transport dans PbF2 dope
  352. Correlations between structural and electrical properties of the oxyfluorides observed in the YOF-BiOF system
  353. New fluorine ion conductors with tysonite-type structure
  354. Respective influence of optimization criteria on transport properties of Ba1-xM'xF2+x solid solution (M'=In, Bi)
  355. Etude des proprietes structurales et electriques de la solution solide Pb1−xBixOxF2−x
  356. Optimisation des facteurs influencant la conductivité anionique dans quelques fluorures de structure fluorine
  357. The cubo-octahedral cluster in the fluorite-type lattice: A theoretical approach
  358. Etude de la stabilite des defauts ponctuels dans PbF2-β par simulation
  359. A quasi harmonic potential for Pb ion in PbF2?
  360. Conduction mechanisms in fluorides and oxide fluorides with the fluorite structure : ionic conductivity, N.M.R. and neutron diffraction
  361. On the polymorphism of RbBif4
  362. On a low-temperature form of KBiF4
  363. Phase equilibrium and ionic conductivity in the PbF2YF3 system
  364. A high temperature variety of BiOF
  365. Advances on fluorine ion conductors, basic and applied research
  366. Etude des proprietes de conductivite ionique des phases appartenant au systeme PbF2-InF3
  367. Structural and electrical studies of the PbF2-BiOF system
  368. Etude par diffraction neutronique des solutions solides K1−xBixF1+2xetRb1−xBixF1+2x
  369. Anionic conductivity of some bismuth fluorides with fluorite-type structure
  370. Ionic conductivity of fluorite-type fluorides
  371. Etude par diffraction de neutrons de la solution solide Pb1−1xThxF2+2x
  372. Synthese et etude des proprietes de conductivite ionique des phases appartenant aux systemes KBiF4  BiF3 et RbBiF4  BiF3
  373. Influence de la pression sur les proprietes electriques de PbSnF4