All Stories

  1. Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing
  2. Highly dispersed Co deposited on Al2O3 particles via CoCp2 + H2 ALD
  3. Mn-Based Molecular Catalysts for the Electrocatalytic Disproportionation of CO2 into CO and CO32–
  4. Metalloradical intermediates in electrocatalytic reduction of CO2 to CO: Mn versus Re bis-N-heterocyclic carbene pincers
  5. Nonuniform Growth of Sub-2 Nanometer Atomic Layer Deposited Alumina Films on Lithium Nickel Manganese Cobalt Oxide Cathode Battery Materials
  6. Enhancing Au/TiO2 Catalyst Thermostability and Coking Resistance with Alkyl Phosphonic-Acid Self-Assembled Monolayers
  7. Independent Control of Singlet Oxygen and Radical Generation via Irradiation of a Two-Color Photosensitive Molecule
  8. High-Throughput Equilibrium Analysis of Active Materials for Solar Thermochemical Ammonia Synthesis
  9. Rational Design of Efficient Amine Reductant Initiators for Amine–Peroxide Redox Polymerization
  10. New tolerance factor to predict the stability of perovskite oxides and halides
  11. The role of decomposition reactions in assessing first-principles predictions of solid stability
  12. Importance of proton-coupled electron transfer in cathodic regeneration of organic hydrides
  13. Benzimidazoles as Metal-Free and Recyclable Hydrides for CO2 Reduction to Formate
  14. Renewable Hydride Donors for the Catalytic Reduction of CO2: A Thermodynamic and Kinetic Study
  15. Dynamic and Responsive DNA-like Polymers
  16. The Unified Electrochemical Band Diagram Framework: Understanding the Driving Forces of Materials Electrochemistry
  17. Amine Induced Retardation of the Radical-Mediated Thiol–Ene Reaction via the Formation of Metastable Disulfide Radical Anions
  18. Predicting Hydride Donor Strength via Quantum Chemical Calculations of Hydride Transfer Activation Free Energy
  19. Thermodynamic and kinetic hydricities of metal-free hydrides
  20. Controlling the Surface Reactivity of Titania via Electronic Tuning of Self-Assembled Monolayers
  21. Dihydropteridine/Pteridine as a 2H+/2e– Redox Mediator for the Reduction of CO2 to Methanol: A Computational Study
  22. Organocatalyzed atom transfer radical polymerization driven by visible light
  23. ChemInform Abstract: Catalytic Reduction of CO2by Renewable Organohydrides
  24. First-Principles Analysis of Cation Diffusion in Mixed Metal Ferrite Spinels
  25. Catalytic Reduction of CO2by Renewable Organohydrides
  26. Mechanisms of LiCoO 2 Cathode Degradation by Reaction with HF and Protection by Thin Oxide Coatings
  27. Mechanism of hydrofluoric acid formation in ethylene carbonate electrolytes with fluorine salt additives
  28. Solvent Control of Surface Plasmon-Mediated Chemical Deposition of Au Nanoparticles from Alkylgold Phosphine Complexes
  29. Growth and Characterization of Al 2 O 3 Atomic Layer Deposition Films on sp 2 -Graphitic Carbon Substrates Using NO 2 /Trimethylaluminum Pretreatment
  30. Intrinsic Material Properties Dictating Oxygen Vacancy Formation Energetics in Metal Oxides
  31. A review and perspective of efficient hydrogen generation via solar thermal water splitting
  32. Extracting Kinetic Information from Complex Gas–Solid Reaction Data
  33. Charge Storage in Cation Incorporated α-MnO 2
  34. Predicting the solar thermochemical water splitting ability and reaction mechanism of metal oxides: a case study of the hercynite family of water splitting cycles
  35. Electronic and dielectric properties of Ruddlesden–Popper type and Magnéli type SrTiO3
  36. Sodium Charge Storage in Thin Films of MnO 2 Derived by Electrochemical Oxidation of MnO Atomic Layer Deposition Films
  37. Increasing the Photocatalytic Activity of Anatase TiO 2 through B, C, and N Doping
  38. Tunable Oxygen Vacancy Formation Energetics in the Complex Perovskite Oxide Sr x La 1– x Mn y Al 1– y O 3
  39. Reduction of CO2 to Methanol Catalyzed by a Biomimetic Organo-Hydride Produced from Pyridine
  40. Visible-Light Organic Photocatalysis for Latent Radical-Initiated Polymerization via 2e–/1H+ Transfers: Initiation with Parallels to Photosynthesis
  41. Oxide enthalpy of formation and band gap energy as accurate descriptors of oxygen vacancy formation energetics
  42. Evidence for hydrogen two-level systems in atomic layer deposition oxides
  43. Mechanistic Basis for High Stereoselectivity and Broad Substrate Scope in the (salen)Co(III)-Catalyzed Hydrolytic Kinetic Resolution
  44. Roles of the Lewis Acid and Base in the Chemical Reduction of CO2 Catalyzed by Frustrated Lewis Pairs
  45. Bulk and Surface Tunneling Hydrogen Defects in Alumina
  46. Efficient Generation of H2 by Splitting Water with an Isothermal Redox Cycle
  47. The Effect of N and B Doping on Graphene and the Adsorption and Migration Behavior of Pt Atoms
  48. A Correlated Electron View of Singlet Fission
  49. Mechanism of Homogeneous Reduction of CO2 by Pyridine: Proton Relay in Aqueous Solvent and Aromatic Stabilization
  50. Growth of Pt Particles on the Anatase TiO2(101) Surface
  51. Effect of Surface Deposited Pt on the Photoactivity of TiO2
  52. Theoretical Modeling of ALD Processes
  53. Atomic Layer Deposition of Tantalum Nitride Using A Novel Precursor
  54. Reactions of Amino Acids on the Si(100)-2×1 Surface
  55. Dynamic Mechanisms for Ammonia Borane Thermolysis in Solvent: Deviation from Gas-Phase Minimum-Energy Pathways
  56. Effects of Water and Formic Acid Adsorption on the Electronic Structure of Anatase TiO2(101)
  57. Molecular Layer Deposition of Conductive Hybrid Organic-Inorganic Thin Films Using Diethylzinc and Hydroquinone
  58. Simultaneous Two-Hydrogen Transfer as a Mechanism for Efficient CO2 Reduction
  59. Singlet fission in pentacene through multi-exciton quantum states
  60. Reaction Mechanism, Bonding, and Thermal Stability of 1-Alkanethiols Self-Assembled on Halogenated Ge Surfaces
  61. Effect of interface structure on the Ru on HfO2 work function
  62. Excited states of methylene from quantum Monte Carlo
  63. Catalytic Dehydrogenation of Ammonia Borane at Ni Monocarbene and Dicarbene Catalysts
  64. The Role of Free N‐Heterocyclic Carbene (NHC) in the Catalytic Dehydrogenation of Ammonia–Borane in the Nickel NHC System
  65. The Role of Free N‐Heterocyclic Carbene (NHC) in the Catalytic Dehydrogenation of Ammonia–Borane in the Nickel NHC System
  66. Formation of Alkanethiolate Self-Assembled Monolayers at Halide-Terminated Ge Surfaces
  67. Oligomerization and Autocatalysis of NH2BH2 with Ammonia−Borane
  68. Atomic Layer Deposition of Hafnium Oxide from Hafnium Chloride and Water
  69. Adsorption of Organic Matter at Mineral/Water Interfaces: 7. ATR-FTIR and Quantum Chemical Study of Lactate Interactions with Hematite Nanoparticles
  70. Quantum dot properties in the multiband envelope-function approximation using boundary conditions based upon first-principles quantum calculations
  71. Catalyzed Dehydrogenation of Ammonia–Borane by Iridium Dihydrogen Pincer Complex Differs from Ethane Dehydrogenation
  72. Catalyzed Dehydrogenation of Ammonia–Borane by Iridium Dihydrogen Pincer Complex Differs from Ethane Dehydrogenation
  73. The role of ammonia in atomic layer deposition of tungsten nitride
  74. Attachment of Alanine and Arginine to the Ge(100)-2×1 Surface
  75. Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations
  76. A Detailed Theoretical Study of the Mechanism and Energetics of Methane to Methanol Conversion by Cisplatin and Catalytica
  77. Carbon Dioxide Reduction by Pincer Rhodium η2-Dihydrogen Complexes:  Hydrogen-Binding Modes and Mechanistic Studies by Density Functional Theory Calculations
  78. First-Principles Investigation of Hydroxylated Monoclinic HfO2 Surfaces
  79. Density Functional Theory Calculations of Ti−TEMPO Complexes:  Influence of Ancillary Ligation on the Strength of the Ti−O Bond
  80. Non-growth ligand exchange reactions in atomic layer deposition of HfO2
  81. First-principles calculations of structural and electronic properties of monoclinic hafnia surfaces
  82. First-principles calculation of free Si(100) surface impurity enrichment
  83. Density Functional Theory Study of the Geometry, Energetics, and Reconstruction Process of Si(111) Surfaces
  84. First-principles calculation of intrinsic defect formation volumes in silicon
  85. Predicting ionic conductivity of solid oxide fuel cell electrolyte from first principles
  86. A chemical mechanism for nitrogen incorporation into HfO2 ALD films using ammonia and alkylamide as precursors
  87. In-Situ Infrared Spectroscopy and Density Functional Theory Modeling of Hafnium Alkylamine Adsorption on Si−OH and Si−H Surfaces
  88. Atomic layer deposition of high-κ dielectrics on nitrided silicon surfaces
  89. Atomic layer deposition of hafnium nitrides using ammonia and alkylamide precursors
  90. Initial Nitridation of the Ge(100)-2 × 1 Surface by Ammonia
  91. Homolysis of Weak Ti−O Bonds:  Experimental and Theoretical Studies of Titanium Oxygen Bonds Derived from Stable Nitroxyl Radicals
  92. Quantum Chemistry Based Statistical Mechanical Model of Hydrogen Desorption from Si(100)-2 × 1, Ge(100)-2 × 1, and SiGe Alloy Surfaces
  93. Adsorption of organic matter at mineral/water interfaces: I. ATR-FTIR spectroscopic and quantum chemical study of oxalate adsorbed at boehmite/water and corundum/water interfaces
  94. Atomic Layer Deposition of HfO2 Using Alkoxides as Precursors
  95. Initial Oxidation and Hydroxylation of the Ge(100)-2×1 Surface by Water and Hydrogen Peroxide
  96. Surface reaction mechanisms for atomic layer deposition of silicon nitride
  97. A Density Functional Theory Study on the Effect of Ge Alloying on Hydrogen Desorption from SiGe Alloy Surfaces
  98. A Quantum Chemical Study of the Atomic Layer Deposition of Al2O3 Using AlCl3 and H2O as Precursors
  99. Calculating Cumulene/Poly-yne Isomerization Energies
  100. A quantum chemical study of ZrO2 atomic layer deposition growth reactions on the SiO2 surface
  101. A DFT Study of the Al2O3 Atomic Layer Deposition on SAMs:  Effect of SAM Termination
  102. Indirect adsorbate–adsorbate interactions mediated through the surface electronic structure of the Si(100) surface
  103. Reactions of Nitriles at Semiconductor Surfaces
  104. Quantum Chemical Study of Zirconium Oxide Deposition on the Si(100)−(2×1) Surface
  105. Kinetic lattice Monte Carlo simulations of processes on the silicon (100) surface
  106. Reactions of Cyclic Aliphatic and Aromatic Amines on Ge(100)-2×1 and Si(100)-2×1
  107. Competition and Selectivity in the Reaction of Nitriles on Ge(100)−2×1
  108. Temperature and pressure dependence of the reaction of OH and CO: Master equation modeling on a high‐level potential energy surface
  109. A shock tube study of the reaction NH2 + CH4 → NH3 + CH3 and comparison with transition state theory
  110. Atomic layer deposition of hafnium oxide: A detailed reaction mechanism from first principles
  111. Quantum chemical study of the elementary reactions in zirconium oxide atomic layer deposition
  112. Competition and Selectivity of Organic Reactions on Semiconductor Surfaces:  Reaction of Unsaturated Ketones on Si(100)-2×1 and Ge(100)-2×1
  113. A quantum chemical study of the self-directed growth mechanism of styrene and propylene molecular nanowires on the silicon (100) 2×1 surface
  114. Quantum chemical study of the mechanism of aluminum oxide atomic layer deposition
  115. Atomistic mechanism of the initial oxidation of the clean Si(100)-(2×1) surface by O2 and SiO2 decomposition
  116. Proton Transfer Reactions on Semiconductor Surfaces
  117. Mechanism of atomic layer deposition of SiO2 on the silicon (100)-2×1 surface using SiCl4 and H2O as precursors
  118. Density Functional Theory Study of Atomic Nitrogen on the Si(100)−(2 × 1) Surface
  119. Modeling Copper Diffusion in Silicon Oxide, Nitride, and Carbide
  120. The mechanism of HF/H2O chemical etching of SiO2
  121. Prediction of transition state barriers and enthalpies of reaction by a new hybrid density-functional approximation
  122. Theoretical study of the chemical vapor deposition of (100) silicon from silane
  123. Topological Disorder and Reactivity of Borosilicate Glasses:  Quantum Chemical Calculations and 17O and 11B NMR Study
  124. Example of a Thermodynamically Controlled Reaction on a Semiconductor Surface:  Acetone on Ge(100)-2 × 1
  125. Use of quantum methods for a consistent approach to combustion modelling: Hydrocarbon bond dissociation energies
  126. DFT Study of the Adsorption of Chlorosilanes on the Si(100)-2 × 1 Surface
  127. Ab initio study of the initial growth mechanism of silicon nitride on Si ( 100 ) − ( 2 × 1 ) using NH 3
  128. The effect of an electric field on the chemical vapour deposition of (100) diamond
  129. Reactions of methylamines at the Si(100)-2×1 surface
  130. Effect of a Methyl-Protecting Group on the Adsorption of Pyrrolidine on Si(100)-2 × 1
  131. Use of Quantum Methods with Transition State Theory:  Application to H-Atom Metathesis Reactions
  132. A density functional theory study of the nonlocal effects of NH3 adsorption and dissociation on Si(100)-(2×1)
  133. A theoretical study of the chemical vapor deposition of (100) diamond: An explanation for the slow growth of the (100) surface
  134. Ab Initio Study of Adsorption and Decomposition of NH3 on Si(100)-(2×1)
  135. A Theoretical Study of the Structure and Thermochemistry of 1,3-Butadiene on the Ge/Si(100)-2 × 1 Surface
  136. Cycloaddition of Cyclopentadiene and Dicyclopentadiene on Si(100)-2×1:  Comparison of Monomer and Dimer Adsorption
  137. Theoretical study of the Cl-passivated Si(111) surface
  138. The surface-radical-surface-olefin recombination step for CVD growth of diamond. Calculation of the rate constant from first principles
  139. Hessian biased force field for polysilane polymers