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Theoretical investigation of nucleophilic substitution reaction of phenyl carbonyl isothiocyanates with pyridines in gas and polar aprotic solvent
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Molecular views on Fischer–Tropsch synthesis
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The halogen bond in weakly bonded complexes and the consequences for aromaticity and spin-orbit coupling
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Operando modeling of zeolite-catalyzed reactions using first-principles molecular dynamics simulations
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Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions
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Constrained iterative Hirshfeld charges : a variational approach
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Quo vadis multiscale modeling in reaction engineering? A perspective
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- Journal Article
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A hybrid EM/QM framework based on the ADHIE-FDTD method for the modeling of nanowires
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Nanostructured materials and heterogeneous catalysis : a succinct review regarding DeNox catalysis
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Microkinetic model validation for Fischer-Tropsch synthesis at methanation conditions based on steady state isotopic transient kinetic analysis
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A new framework for frequency-dependent polarizable force fields
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Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls
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Towards the understanding of halogenation in peptide hydrogels : a quantum chemical approach
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Cation-pi Interactions accelerate the living cationic ring-opening polymerization of unsaturated 2-alkyl-2-oxazolines
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A subtle balance between interchain interactions and surface reconstruction at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry
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The Abinit project : impact, environment and recent developments
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BxGe120/+ clusters with x=1-4 : germanium tubes stabilized by three and four boron dopants
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Can europium atoms form luminescent centres in diamond : a combined theoretical-experimental study
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Predicting partial atomic charges in siliceous zeolites
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A first-principles reassessment of the Fe-N phase diagram in the low-nitrogen limit
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Device performance as a metrology tool to detect metals in silicon
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Optical properties of isolated and covalent organic framework-embedded ruthenium complexes
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The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)
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A supramolecular view on the cooperative role of Brønsted and Lewis acid sites in zeolites for methanol conversion
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Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes
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Formation of fluorinated amido esters through unexpected C3-C4 bond fission in 4-trifluoromethyl-3-oxo-β-lactams
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Exploring lanthanide doping in UiO-66 : a combined experimental and computational study of the electronic structure
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Clarification of the molecular doping mechanism in organic single-crystalline semiconductors and their application in color-tunable light-emitting devices
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Revisiting the neutral C-vacancy in diamond : localization of electrons through DFT plus U
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First Principle study on the adsorption of hydrocarbon chains involved in fischer-tropsch synthesis over iron carbides
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13C NMR spectroscopy of N-heterocyclic carbenes can selectively probe σ donation in gold(I) complexes
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Metal-organic and covalent organic frameworks as single-site catalysts
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High-throughput screening of extrinsic point defect properties in Si and Ge : database and applications
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Ab initio study of interaction of helium with edge and screw dislocations in tungsten
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Charge transfer induced energy storage in CaZnOS:Mn : insight from experimental and computational spectroscopy
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Hirshfeld partitioning from non-extensive entropies
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Ab initio based kinetic Monte Carlo analysis to unravel the propagation kinetics in vinyl acetate pulsed laser polymerization
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Mechanistic insights into the formation of butene isomers from 1-butanol in H-ZSM-5 : DFT based microkinetic modelling
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CO activation on realistic cobalt surfaces : kinetic role of hydrogen
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Reactivity of 3-oxo-β-lactams with respect to primary amines : an experimental and computational approach
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Effect of zeolite confinement on the conversion of 1-butanol to butene isomers : mechanistic insights from DFT based microkinetic
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On the identity of the last known stable radical in X-irradiated sucrose
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Is the error on first-principles volume predictions absolute or relative?
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First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors
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Stereochemistry of the brivaracetam diastereoisomers
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Fourth stable radical species in X-irradiated solid-state sucrose
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Halochromic properties of sulfonphthaleine dyes in a textile environment: the influence of substituents
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Suppression of the aromatic cycle in methanol-to-olefins reaction over ZSM-5 by post-synthetic modification using calcium
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Acidity constant (pKa) calculation of large solvated dye molecules : evaluation of two advanced molecular dynamics methods
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A single-event microKinetic model for the cobalt catalyzed fischer-tropsch synthesis
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DFT-based microkinetic modeling of ethanol dehydration in H-ZSM-5
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First principles kinetic study on the effect of zeolite framework on 1-butanol dehydration
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Key role of surface hydroxyl groups in C−O activation during fischer−tropsch synthesis
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The local response of global descriptors
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Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series
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The effect of hydrogen bond strength on emission properties in 2-(2'-hydroxyphenyl)imidazo[1,2-a]pyridines
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eReaxFF : a pseudoclassical treatment of explicit electrons within reactive force field simulations
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Shape and size of cobalt nano-islands formed spontaneously on cobalt terraces during Fischer-Tropsch synthesis
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Ligand addition energies and the stoichiometry of colloidal nanocrystals
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In silico olefin metathesis with Ru-based catalysts containing N-heterocyclic carbenes bearing C-60 fullerenes
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Can the electronegativity equalization method predict spectroscopic properties?
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Interaction of hydrogen with dislocations in tungsten: an atomistic study
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EMR Study and DFT-assisted identification of transient radicals in X‑irradiated crystalline sucrose
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Convergence of atomic charges with the size of the enzymatic environment
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Origin of the formation of Nanoislands on cobalt catalysts during Fischer−Tropsch synthesis
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Ab initio investigation of surface chemistry of alumina ALD on hydroxylated γ-alumina surface
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Energy level modeling of lanthanide materials: review and uncertainty analysis
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Reaction path analysis for 1-butanol dehydration in H-ZSM-5 zeolite: ab initio and microkinetic modeling
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Understanding intrinsic light absorption properties of UiO-66 frameworks: a combined theoretical and experimental study
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Advances in theory and their application within the field of zeolite chemistry
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Structural and electronic properties of doped oligothiophenes in the presence of p-toluenesulfonate acids
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The mechanism of CO2 insertion into iridium(I) hydroxide and alkoxide bonds : a kinetics and computational study
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What can NMR spectroscopy of selenoureas and phosphinidenes teach us about the pi-accepting abilities of N-heterocyclic carbenes?
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Ab initio based thermal property predictions at a low cost : an error analysis
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Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
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Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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Solution enthalpy of Po and Te in solid lead-bismuth eutectic
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Strontium mono-chloride : a new molecule for the determination of chlorine using high-resolution graphite furnace molecular absorption spectrometry and direct solid sample analysis
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Strength by joining methods: combining synthesis with NMR, IR, and vibrational circular dichroism spectroscopy for the determination of the relative configuration in hemicalide
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First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study
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Periodic DFT study of benzene adsorption on Pd(100) and Pd(110) at medium and saturation coverage
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Thermodynamic study of benzene and hydrogen coadsorption on Pd(111)
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Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)
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Direct computation of parameters for accurate polarizable force fields
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Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation
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The behaviour of charge distributions in dielectric media
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Computational approach to the study of thermal spin crossover phenomena
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Multifunctional micro-and nanosized metalorganic frameworks assembled from bisphosphonates and lanthanides
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Critical analysis of the accuracy of models predicting or extracting liquid structure information
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Substituent effects on absorption spectra of pH indicators: an experimental and computational study of sulfonphthaleine dyes
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Modeling 1D structures on semiconductor surfaces: synergy of theory and experiment
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Understanding the dosimetric powder EPR spectrum of sucrose by identification of the stable radiation-induced radicals
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Formation energy of intrinsic point defects in nanometer-thick Si and Ge foils and implications for Ge crystal growth from a melt
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Mechanistic studies on chabazite-type methanol-to-olefin catalysts: insights from time-resolved UV/Vis microspectroscopy combined with theoretical simulations
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Extending Hirshfeld-I to bulk and periodic materials
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Room temperature radiation products in trehalose single crystals : EMR and DFT analysis
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Surface-induced charge at a Ge (100) dimer surface and its interaction with vacancies and self-interstitials
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- Journal Article
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ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
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Origins of the solvent effect on the propagation kinetics of acrylic acid and methacrylic acid