All Stories

  1. A Machine Learning Perspective on the Brønsted–Evans–Polanyi Relation in Water‐Gas Shift Catalysis on MXenes
  2. First-principles and machine-learning approaches for interpreting and predicting the properties of MXenes
  3. Predicting Adsorption Energies on MXene Surfaces Using Machine Learning to Enhance Catalyst Design for the Water–Gas Shift Reaction
  4. MXene termination and stacking bias on the reverse water gas shift reaction catalysis
  5. Adsorption of Hexoses on the Ti2CO2 MXene
  6. Critical Assessment of Diffusion Coefficients of Benzene and Its Derivatives in Supercritical Carbon Dioxide: Experimental Data, Molecular Dynamics Simulations, and Modeling
  7. Identifying the presence of subsurface oxygen on the Ti3C2 MXene using H2O as a probe molecule: A DFT study
  8. Effect of surface composition on the stability of Ti- and V-based oxycarbide and oxynitride MXenes
  9. The dipole moment of supercritical water – local vs. mean-field polarisation contributions
  10. DATACORTECH: artificial intelligence platform for the virtual screen of aluminum corrosion inhibitors
  11. Single‐Atom Catalysts Based on the Mo2CO2 MXene for CO Oxidation
  12. Quantifying the Uncertainty of Force Field Selection on Adsorption Predictions in MOFs
  13. Amplified sensing of nitrogen dioxide with a phosphate-doped reduced graphene oxide powder
  14. Cu-doped polymeric carbon nitrides: structural and electronic properties and sensitivity to flue gas
  15. Preface to the special issue “Commemorative contributions for the 30 years of the Catalysis and Porous Materials Division of the Portuguese Chemical Society (SPQ)”
  16. Natural polymer‐polyphenol bioadhesive coacervate with stable wet adhesion, antibacterial activity, and on‐demand detachment
  17. Structural and electronic properties of the titanium carbide MXene with variable sublattice oxygen composition
  18. Polarization-consistent force field for ketones
  19. MXene-supported transition metal single-atom catalysts for nitrogen dissociation
  20. Diffusion coefficients of bioactive compounds in sub/supercritical CO2 and CO2/ethanol mixtures from molecular dynamics simulations
  21. Multicomponent diffusivities in supercritical and liquid ternary systems
  22. Influence of Ethanol Parametrization on Diffusion Coefficients Using OPLS-AA Force Field
  23. Effect of the surface termination on the adsorption of flue gas by the titanium carbide MXene
  24. Salt effects on the solubility of aromatic and dicarboxylic amino acids in water
  25. Diffusivities of ketones and aldehydes in liquid ethanol by molecular dynamics simulations
  26. Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol
  27. Multiscale Computational Approaches toward the Understanding of Materials
  28. Layered double hydroxides for corrosion-related applications—Main developments from 20 years of research at CICECO
  29. Molecular Dynamics Model to Explore the Initial Stages of Anion Exchange involving Layered Double Hydroxide Particles
  30. Transition metal atom adsorption on the titanium carbide MXene: Trends across the periodic table for the bare and O-terminated surfaces
  31. Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents
  32. Moisture effect on the separation of CO2/CH4 mixtures with amine-functionalised porous silicas
  33. Surface and Trapping Energies as Predictors for the Photocatalytic Degradation of Aromatic Organic Pollutants
  34. MXenes à la Carte: Tailoring the Epitaxial Growth Alternating Nitrogen and Transition Metal Layers
  35. The determining role of T species in the catalytic potential of MXenes: Water adsorption and dissociation on Mo2CT
  36. CORDATA: an open data management web application to select corrosion inhibitors
  37. The dipole moment of alcohols in the liquid phase and in solution
  38. Solubilities of Amino Acids in Aqueous Solutions of Chloride or Nitrate Salts of Divalent (Mg2+ or Ca2+) Cations
  39. Electrolyte Effects on the Amino Acid Solubility in Water: Solubilities of Glycine, l-Leucine, l-Phenylalanine, and l-Aspartic Acid in Salt Solutions of (Na+, K+, NH4+)/(Cl
  40. Sticky-MARTINI as a reactive coarse-grained model for molecular dynamics simulations of silica polymerization
  41. Structural and energetic properties of vacancy defects in MXene surfaces
  42. Correction to “New Force-Field for Organosilicon Molecules in the Liquid Phase”
  43. Being Positive is Not Everything – Experimental and Computational Studies on the Selectivity of a Self‐Assembled, Multiple Redox‐State Receptor that Binds Anions with up to Picomolar Affinities
  44. New Force-Field for Organosilicon Molecules in the Liquid Phase
  45. Carbon Capture and Usage by MXenes
  46. Catalytic reactions for H2 production on multimetallic surfaces: a review
  47. Data Science Framework to Select Corrosion Inhibitors
  48. Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO 2 conversion
  49. The Ti2CO2 MXene as a nucleobase 2D sensor: A first-principles study
  50. Exploring periodic mesoporous organosilicas for ethane–ethylene adsorption–separation
  51. CO2 and CH4 adsorption on periodic mesoporous organosilica: A DFT study
  52. Correction to: The effect of atomic point charges on adsorption isotherms of CO2 and water in metal organic frameworks
  53. Revisiting Tracer Liu-Silva-Macedo model for binary diffusion coefficient using the largest database of liquid and supercritical systems
  54. Diffusion of quercetin in compressed liquid ethyl acetate and ethanol
  55. Multifunctionality in an Ion-Exchanged Porous Metal–Organic Framework
  56. Unravelling moisture-induced CO2 chemisorption mechanisms in amine-modified sorbents at the molecular scale
  57. Self-consistent electrostatic embedding for liquid phase polarization
  58. Unveiling the local structure of 2-mercaptobenzothiazole intercalated in (Zn2Al) layered double hydroxides
  59. Mesoscale model of the synthesis of periodic mesoporous benzene-silica
  60. First-Principles Calculations on the Adsorption Behavior of Amino Acids on a Titanium Carbide MXene
  61. The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: Experimental and molecular dynamics studies
  62. Surface-Enhanced Raman Scattering due to a Synergistic Effect on ZnS and Graphene Oxide
  63. MXenes atomic layer stacking phase transitions and their chemical activity consequences
  64. Facile Heterogeneously Catalyzed Nitrogen Fixation by MXenes
  65. Measurement of astaxanthin and squalene diffusivities in compressed liquid ethyl acetate by Taylor-Aris dispersion method
  66. Elucidating Structure–Property Relationships in Aluminum Alloy Corrosion Inhibitors by Machine Learning
  67. A computational study of the interaction of C2 hydrocarbons with CuBTC
  68. Cinnamic Derivatives as Antitubercular Agents: Characterization by Quantitative Structure–Activity Relationship Studies
  69. MXenes as promising catalysts for water dissociation
  70. Novel insights into biomass delignification with acidic deep eutectic solvents: a mechanistic study of β-O-4 ether bond cleavage and the role of the halide counterion in the catalytic performance
  71. Non-ionic hydrophobic eutectics – versatile solvents for tailored metal separation and valorisation
  72. Emerging trends in smart nanocontainers for corrosion applications
  73. The effect of atomic point charges on adsorption isotherms of CO2 and water in metal organic frameworks
  74. Enhancement of Ethane Selectivity in Ethane–Ethylene Mixtures by Perfluoro Groups in Zr-Based Metal-Organic Frameworks
  75. Unravelling the Structure of Chemisorbed CO2 Species in Mesoporous Aminosilicas: A Critical Survey
  76. Pyrolyzed chitosan-based materials for CO2/CH4 separation
  77. Elucidation of the temperature responsive solubility of ionic liquids in acidic aqueous solutions
  78. Implicit solvent effects in the determination of Brønsted–Evans–Polanyi relationships for heterogeneously catalyzed reactions
  79. Hydrogen bonding networks in gabapentin protic pharmaceutical salts: NMR and in silico studies
  80. Gas adsorption at low pressure by the porous Engelhard titanosilicate ETS-10 material
  81. New Model for Adsorption of Polar Molecules in MOFs with Unsaturated Metal Sites
  82. Improving the functionality and performance of AA2024 corrosion sensing coatings with nanocontainers
  83. Amine functionalized porous silica for CO2/CH4 separation by adsorption: Which amine and why
  84. Modelling the self-assembly of silica-based mesoporous materials
  85. Flue gas adsorption on periodic mesoporous phenylene-silica: a DFT approach
  86. Mechanism of ionic-liquid-based acidic aqueous biphasic system formation
  87. Energetic and reactivity properties of 9,10-dihydroacridine and diphenylamine: A comparative overview
  88. Water dissociation on multimetallic catalysts
  89. Periodic mesoporous organosilica with low thiol density – a safer material to trap Hg(II) from water
  90. Microwave-assisted N , N -dialkylation of amine-functionalized periodic mesoporous phenylene-silica: An easy and fast way to design materials
  91. Carbonization of periodic mesoporous phenylene- and biphenylene-silicas for CO 2 /CH 4 separation
  92. Simple, mono and bifunctional periodic mesoporous organosilicas for removal of priority hazardous substances from water: The case of mercury(II)
  93. Selectivity for CO 2 over CH 4 on a functionalized periodic mesoporous phenylene-silica explained by transition state theory
  94. Thermochemical studies on two alkyl-bulky substituted xanthene derivatives: 9,9-dimethylxanthene and 2,7-di-tert-butyl-9,9-dimethylxanthene
  95. Molecular Simulations of the Synthesis of Periodic Mesoporous Silica Phases at High Surfactant Concentrations
  96. How Density Functional Theory Surface Energies May Explain the Morphology of Particles, Nanosheets, and Conversion Films Based on Layered Double Hydroxides
  97. Understanding Polymorphic Control of Pharmaceuticals Using Imidazolium-Based Ionic Liquid Mixtures as Crystallization Directing Agents
  98. Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functional theory study
  99. Corrosion inhibition of copper in aqueous chloride solution by 1H-1,2,3-triazole and 1,2,4-triazole and their combinations: electrochemical, Raman and theoretical studies
  100. Prediction of metallic nanotube reactivity for H2O activation
  101. Structure of Chemisorbed CO2 Species in Amine-Functionalized Mesoporous Silicas Studied by Solid-State NMR and Computer Modeling
  102. A Transferable Model for Adsorption in MOFs with Unsaturated Metal Sites
  103. Insights into CO2 and CH4 Adsorption by Pristine and Aromatic Amine-Modified Periodic Mesoporous Phenylene-Silicas
  104. Effect of the Exchange-Correlation Potential on the Transferability of Brønsted–Evans–Polanyi Relationships in Heterogeneous Catalysis
  105. Multiscale Model for the Templated Synthesis of Mesoporous Silica: The Essential Role of Silica Oligomers
  106. Control of crystallite and particle size in the synthesis of layered double hydroxides: Macromolecular insights and a complementary modeling tool
  107. A computational UV–Vis spectroscopic study of the chemical speciation of 2-mercaptobenzothiazole corrosion inhibitor in aqueous solution
  108. Interaction of CO2 and CH4 with Functionalized Periodic Mesoporous Phenylene–Silica: Periodic DFT Calculations and Gas Adsorption Measurements
  109. Striking HIV-1 Entry by Targeting HIV-1 gp41. But, Where Should We Target?
  110. Methanol dissociation on bimetallic surfaces: validity of the general Brønsted–Evans–Polanyi relationship for O–H bond cleavage
  111. Molecular dynamics simulation of diffusion coefficients and structural properties of ketones in supercritical CO 2 at infinite dilution
  112. Why are some cyano-based ionic liquids better glucose solvents than water?
  113. Evaluation of the GROMOS 56ACARBO Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems
  114. Vapor–Liquid Equilibria of Imidazolium Ionic Liquids with Cyano Containing Anions with Water and Ethanol
  115. Mechanistic Study of Carbon Monoxide Methanation over Pure and Rhodium- or Ruthenium-Doped Nickel Catalysts
  116. Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold
  117. A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na-ETS-10
  118. Computational and Experimental Study of the Behavior of Cyano-Based Ionic Liquids in Aqueous Solution
  119. Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?
  120. Understanding Gas Adsorption Selectivity in IRMOF-8 Using Molecular Simulation
  121. Optimization of the time and temperature of the microwave-assisted amination of phenylene-PMO
  122. Understanding the cation specific effects on the aqueous solubility of amino acids: from mono to polyvalent cations
  123. Turning periodic mesoporous organosilicas selective to CO2/CH4separation: deposition of aluminium oxide by atomic layer deposition
  124. “Recycling” Classical Drugs for Malaria
  125. Accurate Model for Predicting Adsorption of Olefins and Paraffins on MOFs with Open Metal Sites
  126. Molecular Simulation of the Adsorption of Methane in Engelhard Titanosilicate Frameworks
  127. Interaction of chitosan and chitin with Ni, Cu and Zn ions: A computational study
  128. Structural, energetic and reactivity properties of phenoxazine and phenothiazine
  129. Interaction of atmospheric gases with ETS-10: A DFT study
  130. Generalized Brønsted–Evans–Polanyi relationships and descriptors for O–H bond cleavage of organic molecules on transition metal surfaces
  131. Evidence for the Interactions Occurring Between Ionic Liquids and Tetraethylene Glycol in Binary Mixtures and Aqueous Biphasic Systems
  132. Characterization of systems of thiophene and benzene with ionic liquids
  133. Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends
  134. Computational approaches to study adsorption in MOFs with unsaturated metal sites
  135. Energetics and Reactivity of Morpholine and Thiomorpholine: A Joint Experimental and Computational Study
  136. “Washing-out” ionic liquids from polyethylene glycol to form aqueous biphasic systems
  137. Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis
  138. Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study
  139. Toward the discovery of inhibitors of babesipain-1, a Babesia bigemina cysteine protease: in vitro evaluation, homology modeling and molecular docking studies
  140. Corrigendum: Cinnamic Acid/Chloroquinoline Conjugates as Potent Agents against Chloroquine-ResistantPlasmodium falciparum
  141. DFT Study of the Adsorption of d-(l-)Cysteine on Flat and Chiral Stepped Gold Surfaces
  142. Development of Plasmodium falciparum Protease Inhibitors in the Past Decade (2002–2012)
  143. Salting-in with a Salting-out Agent: Explaining the Cation Specific Effects on the Aqueous Solubility of Amino Acids
  144. DFT study on the reaction of O2 dissociation catalyzed by gold surfaces doped with transition metal atoms
  145. Universal model for accurate calculation of tracer diffusion coefficients in gas, liquid and supercritical systems
  146. Dibenzofuran and methyldibenzofuran derivatives: assessment of thermochemical data
  147. A DFT study of the NO dissociation on gold surfaces doped with transition metals
  148. Modeling Self-Assembly of Silica/Surfactant Mesostructures in the Templated Synthesis of Nanoporous Solids
  149. N-Cinnamoylated Chloroquine Analogues as Dual-Stage Antimalarial Leads
  150. Role of the organic linker in the early stages of the templated synthesis of PMOs
  151. Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples
  152. Efeitos energético-estruturais em compostos heteropolicíclicos com oxigénio ou enxofre
  153. Structures and energetics of organosilanes in the gaseous phase: a computational study
  154. Experimental and computational thermochemical studies of 9-R-xanthene derivatives (ROH, COOH, CONH2)
  155. A computational study on the energetics and reactivity of some xanthene and thioxanthene derivatives
  156. Bifunctional Mixed-Lanthanide Cyano-Bridged Coordination Polymers Ln0.5Ln′0.5(H2O)5[W(CN)8] (Ln/Ln′ = Eu3+/Tb3+, Eu3+/Gd3+, Tb3+/Sm3+)
  157. Novel cinnamic acid/4-aminoquinoline conjugates bearing non-proteinogenic amino acids: Towards the development of potential dual action antimalarials
  158. Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles
  159. Cinnamic Acid/Chloroquinoline Conjugates as Potent Agents against Chloroquine-Resistant Plasmodium falciparum
  160. Combining Multinuclear High-Resolution Solid-State MAS NMR and Computational Methods for Resonance Assignment of Glutathione Tripeptide
  161. Modeling Adsorption in Metal–Organic Frameworks with Open Metal Sites: Propane/Propylene Separations
  162. The Origin of the LCST on the Liquid–Liquid Equilibrium of Thiophene with Ionic Liquids
  163. Unraveling the mechanism of the NO reduction by CO on gold based catalysts
  164. Water Dissociation on Bimetallic Surfaces: General Trends
  165. On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces
  166. Molecular Dynamics Simulation Studies of the Interactions between Ionic Liquids and Amino Acids in Aqueous Solution
  167. Ionic and radical adsorption on the Au(hkl) surfaces: A DFT study
  168. Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping
  169. Synthesis and thermochemical study of quinoxaline-N-oxides: enthalpies of dissociation of the N-O bond
  170. Corrigendum to “Viral surface glycoproteins, Gp120 and Gp41, as potential drug targets against HIV-1: Brief overview one quarter of a century past the approval of zidovudine, the first anti-retroviral drug” [Eur. J. Med. Chem. 46(4) (2011) 979–992]
  171. Molecular docking and 3D-quantitative structure activity relationship analyses of peptidyl vinyl sulfones: Plasmodium Falciparum cysteine proteases inhibitors
  172. On the theoretical understanding of the unexpected O2activation by nanoporous gold
  173. Experimental study of heat transfer in natural gas adsorption bed with extended surface
  174. Falcipains, Plasmodium falciparum Cysteine Proteases as Key Drug Targets Against Malaria
  175. Viral surface glycoproteins, gp120 and gp41, as potential drug targets against HIV-1: Brief overview one quarter of a century past the approval of zidovudine, the first anti-retroviral drug
  176. Slow Release of NO by Microporous Titanosilicate ETS-4
  177. DFT study on the NO oxidation on a flat gold surface model
  178. Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data
  179. Thermochemistry of TM(II) Complexes (TM=Ni, Cu and Zn) and Their Ligands from DFT Calculations
  180. Thermochemistry of TM(II) Complexes (TM=Ni, Cu and Zn) and Their Ligands from DFT Calculations
  181. Toward an Understanding of the Aqueous Solubility of Amino Acids in the Presence of Salts: A Molecular Dynamics Simulation Study
  182. Descriptors controlling the catalytic activity of metallic surfaces toward water splitting
  183. Experimental and Computational Studies on the Structural and Thermodynamic Properties of Two Sulfur Heterocyclic Keto Compounds
  184. Energetic effects of ether and ketone functional groups in 9,10-dihydroanthracene compound
  185. DFT study on the reaction of NO oxidation on a stepped gold surface
  186. Cluster and periodic DFT calculations of adsorption of hydroxyl on the Au(hkl) surfaces
  187. Foreword
  188. A computational study on the thermochemistry of methylbenzo- and methyldibenzothiophenes
  189. Water adsorption and dissociation on the Au(321) stepped surface
  190. Density functional study of CO and NO adsorption on Ni-doped MgO(100)
  191. Adsorption of Xe atoms on the TiO2(110) surface: A density functional study
  192. Molecular energetics of 4-methyldibenzothiophene: An experimental study
  193. Energetic Studies and Phase Diagram of Thioxanthene
  194. Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper
  195. Combined experimental and computational study of the energetics of methylindoles
  196. Revisiting dibenzothiophene thermochemical data: Experimental and computational studies
  197. Thermochemistry of Bithiophenes and Thienyl Radicals. A Calorimetric and Computational Study
  198. Energetic studies of two oxygen heterocyclic compounds Xanthone and tetrahydro-γ-pyrone
  199. Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111)
  200. The Role of Preadsorbed Atomic Hydrogen in the NO Dissociation on a Zigzag Stepped Gold Surface: A DFT Study
  201. 2- and 3-Acetylpyrroles: A Combined Calorimetric and Computational Study
  202. Theoretical Study on the Stability of Formylphenol and Formylaniline Compounds and Corresponding Radicals: O−H or N−H vs C−H Bond Dissociation
  203. Erratum: “Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)” [J. Chem. Phys. 129, 124710 (2008)]
  204. Molecular Dynamics Simulation of the Early Stages of the Synthesis of Periodic Mesoporous Silica
  205. 1H–1H double-quantum CRAMPS NMR at very-fast MAS (νR=35kHz): A resolution enhancement method to probe 1H–1H proximities in solids
  206. The enthalpies of dissociation of the NO bonds in two quinoxaline derivatives
  207. Experimental and Computational Study on the Molecular Energetics of Indoline and Indole
  208. DFT Study of the CO Oxidation on the Au(321) Surface
  209. Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)
  210. Gas-phase molecular structure and energetics of anionic silicates
  211. Standard molar enthalpies of formation of 2-, 3- and 4-cyanobenzoic acids
  212. Standard molar enthalpies of formation of dimethylbenzophenones
  213. Combined experimental and computational thermochemistry of isomers of chloronitroanilines
  214. DFT study of the Au(321) surface reconstruction by consecutive deposition of oxygen atoms
  215. Azomethane Decomposition Catalyzed by Pt(111):  An Example of Anti-Brönsted−Evans−Polanyi Behavior
  216. Molecular Simulation of Silica/Surfactant Self-Assembly in the Synthesis of Periodic Mesoporous Silicas
  217. Experimental and Computational Studies on the Molecular Energetics of Chlorobenzophenones
  218. Adsorption of Atomic and Molecular Oxygen on the Au(321) Surface:  DFT Study
  219. Exploring the molecular mechanisms of reactions at surfaces
  220. Molecular Energetics of Cytosine Revisited:  A Joint Computational and Experimental Study
  221. Experimental and Computational Study of the Thermochemistry of the Fluoromethylaniline Isomers
  222. Unanticipated Stereoselectivity in the Reaction of Primaquine α-Aminoamides with Substituted Benzaldehydes:  A Computational and Experimental Study †
  223. Thermochemical Studies on 3-Methyl-quinoxaline-2-carboxamide-1,4-dioxide Derivatives:  Enthalpies of Formation and of N−O Bond Dissociation
  224. Combined Experimental and Computational Study of the Thermochemistry of the Fluoroaniline Isomers
  225. Comparative Computational and Experimental Study on the Thermochemistry of the Chloropyrimidines
  226. Experimental Thermochemical Study of 6-Chloro-2,3-dimethylquinoxaline 1,4-Dioxide and DFT Evaluation of the N–O Bond Enthalpies in Related Haloquinoxalines
  227. Energetic and structural characterization of 2-R-3-methylquinoxaline-1,4-dioxides (R = benzoyl ortert-butoxycarbonyl): experimental and computational studies
  228. The thermodynamics of the isomerization of cyanophenol and cyanothiophenol compounds
  229. Computational Study on the Bond Dissociation Enthalpies in the Enolic and Ketonic Forms of β-Diketones:  Their Influence on Metal−Ligand Bond Enthalpies
  230. Experimental and Computational Study on the Thermochemistry of Bromoanilines
  231. Gas-phase enthalpies of formation of the fluorobenzenes family and their dewar isomers from ab initio calculations
  232. Reactivity of imidazolidin-4-one derivatives of primaquine: implications for prodrug design
  233. Standard molar enthalpies of formation of methylbenzophenones
  234. Quinoxaline-1,4-dioxide: Substituent effects on the N–O bond dissociation enthalpy
  235. Experimental and computational study on the thermochemistry of ethylpiperidines
  236. Experimental and Computational Investigation of the Thermochemistry of the Six Isomers of Dichloroaniline
  237. Thermochemistry of nitronaphthalenes and nitroanthracenes
  238. A computational study on the enhanced stabilization of aminophenol derivatives by internal hydrogen bonding
  239. Combined Experimental and Computational Study of the Thermochemistry of Methylpiperidines
  240. Experimental and computational study on the thermochemistry of the isomers of iodoaniline and diiodoaniline
  241. Thermochemistry of some alkylsubstituted anthracenes
  242. Energetics of the N−O Bonds in 2-Hydroxyphenazine-di-N-oxide
  243. Experimental and Computational Investigation of the Energetics of the Three Isomers of Monochloroaniline
  244. Adsorption of Ar atoms on the relaxed defect-freeTiO2(110)surface
  245. Gas-phase thermochemistry of chloropyridines
  246. Gas-phase acidity of sulfonamides: implications for reactivity and prodrug design
  247. Density functional theory study on the thermodynamic properties of aminophenols
  248. Thermochemistry of Small Organosulfur Compounds from ab Initio Calculations
  249. Density Functional Theory Study of Co, Rh, and Ir Atoms Deposited on the α-Al2O3(0001) Surface
  250. On the geometric structure of the (0001) hematite surface
  251. Kinetics and Mechanism of Hydrolysis of N -Acyloxymethyl Derivatives of Azetidin-2-one
  252. Topological analysis of the metal-support interaction: the case of Pd atoms on oxide surfaces
  253. Solvent and Structural Effects in the N−H Bond Homolytic Dissociation Energy
  254. Theoretical study of bulk and surface oxygen and aluminum vacancies in α − Al 2 O 3
  255. Thermochemistry of 2-amino-3-quinoxalinecarbonitrile-1,4-dioxide. Evaluation of the mean dissociation enthalpy of the (N–O) bond
  256. Thermochemical and structural studies of Cu(II) and Ni(II) complexes with N,N-diethyl-N′-pivaloylthiourea
  257. Amino acids as selective sulfonamide acylating agents
  258. Standard molar enthalpies of formation, vapour pressures, and enthalpies of sublimation of 2-chloro-4-nitroaniline and 2-chloro-5-nitroaniline
  259. Adsorption of Small Palladium Clusters on the Relaxed α-Al2O3(0001) Surface
  260. Density functional theory study on the structure of bis(1,1-diethyl-3-benzoyl-thioureato) copper(II). Planar or distorted tetrahedral CuS2O2 conformation?
  261. Gas-Phase Thermodynamic Properties of Dichlorophenols Determined from Density Functional Theory Calculations
  262. Interaction of Pd with α − Al 2 O 3 ( 0001 ) : A case study of modeling the metal-oxide interface on complex substrates
  263. Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)
  264. The Adsorption of Nitromethane on the Au (111) Surface
  265. The structural relaxation of the α-Al2O3(0001) – an investigation of potential errors
  266. First-principles study of the adsorption of formaldehyde on the clean and atomic oxygen covered Cu(1 1 1) surface
  267. A DFT study of the methanol oxidation catalyzed by a copper surface
  268. Elementary Steps of Catalytic Processes on Metallic and Bimetallic Surfaces
  269. Comparative study of geometry and bonding character for methoxy radical adsorption on noble metals
  270. Adsorption of the formyl species on transition metal surfaces
  271. A theoretical study of dioxymethylene, proposed as intermediate in the oxidation of formaldehyde to formate over copper
  272. Methoxy radical reaction to formaldehyde on clean and hydroxy radical-covered copper (111) surfaces: a density functional theory study
  273. A DFT study of dioxymethylene adsorption on the copper (111) surface
  274. Adsorption of the formate species on copper surfaces: a DFT study
  275. Cluster model study of methoxy radical adsorption on the Cu (111) surface