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Lista de obras de Joachim Sauer

23Na NMR Spectroscopy of Solids: Interpretation of Quadrupole Interaction Parameters and Chemical Shifts

article by Hubert Koller et al published February 1994 in The journal of physical chemistry

A Two-Dimensional 'Zigzag' Silica Polymorph on a Metal Support.

artículo científico publicado en 2018

A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: formic acid as a test case

artículo científico publicado en 2007

Ab Initio Calculations for Molecule-Surface Interactions with Chemical Accuracy

artículo científico publicado en 2019

Ab Initio Prediction of Adsorption Isotherms for Gas Mixtures by Grand Canonical Monte Carlo Simulations on a Lattice of Sites.

artículo científico publicado en 2017

Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal-Organic Frameworks

artículo científico publicado en 2016

Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg ⬇️

artículo científico publicado el 12 de septiembre de 2012

Ab Initio Prediction of Proton Exchange Barriers for Alkanes at Brønsted Sites of Zeolite H-MFI

artículo científico publicado en 2018

Ab initio study of hydrogen adsorption in MOF-5.

artículo científico publicado en 2009

Ab initio study of methanol and ethanol adsorption on Brønsted sites in zeolite H-MFI

scientific article published on 01 August 2018

Ab Initio Calculation of Rate Constants for Molecule-Surface Reactions with Chemical Accuracy

artículo científico publicado en 2016

Accurate adsorption energies for small molecules on oxide surfaces: CH4 /MgO(001) and C2 H6 /MgO(001).

artículo científico publicado en 2016

Accurate adsorption energies of small molecules on oxide surfaces: CO–MgO(001) ⬇️

artículo científico publicado el 15 de agosto de 2013

Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH(4)/MgO(001)

scientific article published on 01 October 2010

Acidity Differences between Inorganic Solids Induced by Their Framework Structure. A Combined Quantum Mechanics/Molecular Mechanics ab Initio Study on Zeolites

scholarly article by Martin Paul Brändle & Joachim Sauer published February 1998 in Journal of the American Chemical Society

Acidity of two-dimensional zeolites

Activation of C-H bonds mediated by Mo[triple bond]Mo moieties in heterobimetallic Zn/O/Mo clusters

artículo científico publicado en 2009

Activation of methane by oligomeric (Al2O3)x(+) (x = 3,4,5): the role of oxygen-centered radicals in thermal hydrogen-atom abstraction

artículo científico publicado en 2008

Adsorption of NH(3) and H(2)O in acidic chabazite. Comparison of ONIOM approach with periodic calculations

scientific article published on 01 March 2005

Adsorption, Activation, and Dissociation of Oxygen on Doped Oxides ⬇️

artículo científico publicado el 17 de septiembre de 2013

Aluminium siting in the ZSM-5 framework by combination of high resolution 27Al NMR and DFT/MM calculations

artículo científico publicado en 2008

Aluminum siting in silicon-rich zeolite frameworks: a combined high-resolution (27)Al NMR spectroscopy and quantum mechanics / molecular mechanics study of ZSM-5

artículo científico publicado en 2007

Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory

artículo científico publicado en 2008

Atomic structure of an ultrathin Fe-silicate film grown on a metal: a monolayer of clay?

artículo científico publicado en 2013

Bond dissociation energies and structures of CuNO(+) and Cu(NO)(2)(+).

artículo científico publicado en 2002

Bonding ability of surface sites on silica and their effect on hydrogen bonds. A quantum-chemical and statistical thermodynamic treatment

article published in 1981

Bridging model and real catalysts: general discussion

scientific article published on 01 July 2016

Brønsted activity of two-dimensional zeolites compared to bulk materials

artículo científico publicado en 2016

CO adsorption on a silica bilayer supported on Ru(0001)

Catalyst design from theory to practice: general discussion

artículo científico publicado en 2016

Catalytic Performance of Vanadium MIL-47 and Linker-Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach

Chemically Accurate Adsorption Energies: CO and H2O on the MgO(001) Surface

scientific article published on 31 December 2018

Chemically Accurate Vibrational Free Energies of Adsorption from Density Functional Theory Molecular Dynamics: Alkanes in Zeolites

artículo científico publicado en 2021

Chemically accurate adsorption energies for methane and ethane monolayers on the MgO(001) surface

artículo científico publicado en 2018

Combining ab initio techniques with analytical potential functions. A study of zeolite-adsorbate interactions for NH3 on H-faujasite

Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit: Proton siting and ammonia adsorption in zeolite chabazite

scholarly article by Martin Paul Brändle et al published 15 December 1998 in Journal of Chemical Physics

Computational elucidation of the transition state shape selectivity phenomenon

artículo científico publicado en 2004

Concentration of Vacancies at Metal-Oxide Surfaces: Case Study of MgO(100) ⬇️

artículo científico publicado el 26 de julio de 2013

Cooperative formation of long-range ordering in water ad-layers on Fe3O4(111).

artículo científico publicado en 2017

Crystal structure and vibrational spectra of AlVO4. A DFT study

artículo científico publicado en 2005

Dealumination mechanisms of zeolites and extra-framework aluminum confinement

scholarly article by Marius-Christian Silaghi et al published July 2016 in Journal of Catalysis

Degradation of ionized OV(OCH3)3 in the gas phase. From the neutral compound all the way down to the quasi-terminal fragments VO+ and VOH+

scientific article published on 01 August 2006

Density-functional calculations of the structure of near-surface oxygen vacancies and electron localization on CeO2(111).

artículo científico publicado en 2009

Designing new catalysts: synthesis of new active structures: general discussion

artículo científico publicado en 2016

Dimerization of Linear Butenes and Pentenes in an Acidic Zeolite (H-MFI)

artículo científico publicado en 2020

Dissociative Water Adsorption by Al3O4+ in the Gas Phase.

artículo científico publicado en 2017

Effect of Anharmonicity on Adsorption Thermodynamics

artículo científico publicado en 2014

Electron distribution in partially reduced mixed metal oxide systems: infrared spectroscopy of CemVnOo(+) gas-phase clusters

artículo científico publicado en 2011

Electron hole formation in acidic zeolite catalysts

scientific article published on 01 September 2004

Electron localization in defective ceria films: a study with scanning-tunneling microscopy and density-functional theory

artículo científico publicado en 2011

Electron stimulated hydroxylation of a metal supported silicate film

artículo científico publicado en 2016

Electronic ground states of the V2O4+/0/- species from multireference correlation and density functional studies

artículo científico publicado en 2004

Elucidating Surface Structure with Action Spectroscopy

artículo científico publicado en 2020

Embedded and DFT Calculations on the Crystal Structures of Small Alkanes, Notably Propane

article published in 2017

Environmental effects on vibrational proton dynamics in H5O2+: DFT study on crystalline H5O2+ClO4-.

artículo científico publicado en 2005

Erratum: Titration of Ce^{3+} Ions in the CeO_{2}(111) Surface by Au Adatoms [Phys. Rev. Lett. 111, 206101 (2013)]

artículo científico publicado en 2015

Formaldehyde formation on vanadium oxide surfaces V2O3(0001) and V2O5(001): how does the stable methoxy intermediate form?

artículo científico publicado en 2009

Gas phase infrared spectroscopy of mono- and divanadium oxide cluster cations.

artículo científico publicado en 2004

Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations.

artículo científico publicado en 2016

Gas phase vibrational spectroscopy of mass-selected vanadium oxide anions.

artículo científico publicado en 2008

Gas-Phase Vibrational Spectroscopy of the Aluminum Oxide Anions (Al2 O3 )1-6 AlO2.

artículo científico publicado en 2017

Gas-phase infrared photodissociation spectroscopy of tetravanadiumoxo and oxo-methoxo cluster anions.

artículo científico publicado en 2007

Gas-phase infrared spectrum of the protonated water dimer: molecular dynamics simulation and accuracy of the potential energy surface

artículo científico publicado en 2005

Gas-phase oxidation of propane and 1-butene with [V3O7]+: experiment and theory in concert

artículo científico publicado en 2006

Hybrid functionals applied to rare-earth oxides: The example of ceria

scholarly article in Physical Review B, vol. 75 no. 4, January 2007

Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition-Metal Oxides

artículo científico publicado en 2019

Hydrogen adsorbed in a metal organic framework-5: Coupled translation-rotation eigenstates from quantum five-dimensional calculations ⬇️

artículo científico publicado el 7 de julio de 2012

Identification of conical structures in small aluminum oxide clusters: infrared spectroscopy of (Al2O3)1-4(AlO)+.

artículo científico publicado en 2008

Imaging of individual adatoms on oxide surfaces by dynamic force microscopy

scholarly article in Physical Review B, vol. 81 no. 7, February 2010

Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal-organic frameworks and in acidic zeolites

artículo científico publicado en 2020

Influence of Ti Substitution on the29Si NMR Spectra of Silicalite. A Computational Study

artículo científico publicado en 1999

Initial stages of CO2 adsorption on CaO: a combined experimental and computational study

artículo científico publicado en 2017

Interaction Between Gold Atoms and Thio-Aryl Ligands on the Au(111) Surface

Interaction of methanol with Broensted acid sites of zeolite catalysts: an ab initio study

artículo científico publicado en 1995

Interplay between theory and experiment in the quest for silica with reduced dimensionality grown on a Mo(112) surface

Introduction: Surface Chemistry of Oxides ⬇️

artículo científico publicado el 12 de junio de 2013

Ion chemistry of OV(OCH3)3 in the gas phase: molecular cations and anions and their primary fragmentations

artículo científico publicado en 2004

Isomerization and Selective Hydrogenation of Propyne: Screening of Metal-Organic Frameworks Modified by Atomic Layer Deposition

scientific article published on 17 November 2020

Kinetic study of the reaction of vanadium and vanadium-titanium oxide cluster anions with SO2

artículo científico publicado en 2012

Mass-selective vibrational spectroscopy of vanadium oxide cluster ions

artículo científico publicado en 2007

Methane activation by silica-supported Zr(IV) hydrides: the dihydride [(triple bond)SiO)2ZrH2] is much faster than the monohydride [(triple bond)SiO)3ZrH]

artículo científico publicado en 2004

Minimal basis set MINI-1 ? powerful tool for calculating of molecular interactions. I. Neutral complexes

Modeling environmental effects on charge density distributions in polar organometallics: validation of embedded cluster models for the methyl lithium crystal

artículo científico publicado en 2010

Modeling zeolites with metal-supported two-dimensional aluminosilicate films

artículo científico publicado en 2012

Molecular models in ab initio studies of solids and surfaces: from ionic crystals and semiconductors to catalysts

article

Nonuniform temperature dependence of the reactivity of disordered VO(x)/kappa-Al2O3(001) surfaces: a density functional theory based Monte Carlo study

artículo científico publicado en 2008

O2 Activation on Ceria Catalysts-The Importance of Substrate Crystallographic Orientation

artículo científico publicado en 2017

On the existence of CuI pairs in ZSM-5--a computational study

artículo científico publicado en 2002

Oxidation of methanol to formaldehyde on supported vanadium oxide catalysts compared to gas phase molecules

artículo científico publicado en 2005

Oxidative activation of n-butane on sulfated zirconia

artículo científico publicado en 2005

Oxidative dehydrogenation of hydrocarbons by V3O7(+) compared to other vanadium oxide species

artículo científico publicado en 2009

Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment

artículo científico publicado en 2007

Oxygen defects and surface chemistry of ceria: quantum chemical studies compared to experiment

artículo científico publicado en 2013

Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method

artículo científico publicado en 2009

Polyhedral vanadium oxide cages: infrared spectra of cluster anions and size-induced d electron localization.

artículo científico publicado en 2005

Preferential activation of primary C-H bonds in the reactions of small alkanes with the diatomic MgO(+*) cation

artículo científico publicado en 2010

Probing the electronic structure of early transition-metal oxide clusters: polyhedral cages of (V2O5)n(-) (n = 2-4) and (M2O5(2)(-) (M = Nb, Ta)

artículo científico publicado en 2007

Protonated isobutene in zeolites: tert-butyl cation or alkoxide?

artículo científico publicado en 2005

Protonation of water clusters in the cavities of acidic zeolites: (H2O)n.H-chabazite, n = 1-4.

artículo científico publicado en 2009

Publisher's Note: Hybrid functionals applied to rare-earth oxides: The example of ceria [Phys. Rev. B75, 045121 (2007)]

scholarly article in Physical Review B, vol. 75 no. 8, February 2007

Pyrazolate‐Based Cobalt(II)‐Containing Metal–Organic Frameworks in Heterogeneous Catalytic Oxidation Reactions: Elucidating the Role of Entatic States for Biomimetic Oxidation Processes ⬇️

artículo científico publicado el 17 de junio de 2011

Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes

artículo científico publicado en 2013

Quantum chemical ab initio prediction of proton exchange barriers between CH4 and different H-zeolites

artículo científico publicado en 2015

Quantum chemical investigation of interaction sites in zeolites and silica

Quantum chemical modeling of benzene ethylation over H-ZSM-5 approaching chemical accuracy: a hybrid MP2:DFT study

artículo científico publicado en 2010

Quantum chemical modeling of zeolite-catalyzed methylation reactions: toward chemical accuracy for barriers

artículo científico publicado en 2009

Reduction of the (001) surface of gamma-V2O5 compared to alpha-V2O5.

artículo científico publicado en 2005

Regioselectivity of Al–O Bond Hydrolysis during Zeolites Dealumination Unified by Brønsted–Evans–Polanyi Relationship

article published in 2014

Resolving the Atomic Structure of Vanadia Monolayer Catalysts: Monomers, Trimers, and Oligomers on Ceria

Resolving the atomic structure of vanadia monolayer catalysts: monomers, trimers, and oligomers on ceria.

artículo científico publicado en 2009

Rigid Body Approximation for the Anharmonic Description of Molecule–Surface Vibrations

scientific article published in 2022

Role of ceria in oxidative dehydrogenation on supported vanadia catalysts.

artículo científico publicado en 2010

Sites for methane activation on lithium-doped magnesium oxide surfaces

artículo científico publicado en 2014

Size-dependent catalytic activity of supported vanadium oxide species: oxidative dehydrogenation of propane

artículo científico publicado en 2014

Stability and migration barriers of small vanadium oxide clusters on the CeO2(111) surface studied by density functional theory.

artículo científico publicado en 2013

Stabilizing gold adatoms by thiophenyl derivatives: a possible route toward metal redispersion.

artículo científico publicado en 2012

Stable mechanistically-relevant aromatic-based carbenium ions in zeolite catalysts

artículo científico publicado en 2003

Starting from first principles

artículo científico publicado en 1993

Structural diversity and flexibility of MgO gas-phase clusters

artículo científico publicado en 2011

Structural variability in transition metal oxide clusters: gas phase vibrational spectroscopy of V3O(6-8)+.

artículo científico publicado en 2012

Structure and Reactivity of Al-O(H)-Al Moieties in Siloxide Frameworks - Solution and Gas phase Model Studies

scientific article published on 17 December 2018

Structure and properties of bimetallic titanium and vanadium oxide clusters

artículo científico publicado en 2014

Structure and reactivity of V(2)O(5): bulk solid, nanosized clusters, species supported on silica and alumina, cluster cations and anions

artículo científico publicado en 2004

Structure determination of neutral MgO clusters--hexagonal nanotubes and cages

artículo científico publicado en 2012

Structures and vibrational spectroscopy of partially reduced gas-phase cerium oxide clusters

artículo científico publicado en 2011

Support effect in oxide catalysis: methanol oxidation on vanadia/ceria

artículo científico publicado en 2014

Surface Termination of Fe3O4(111) Films Studied by CO Adsorption Revisited.

artículo científico publicado en 2017

Surface structure of V_{2}O_{3}(0001) revisited

artículo científico publicado en 2015

Synthesis and structure of ultrathin aluminosilicate films

artículo científico publicado en 2006

The [(AL2O3)2]- anion cluster: electron localization-delocalization isomerism

artículo científico publicado en 2009

The atomic structure of a metal-supported vitreous thin silica film

artículo científico publicado en 2011

The effect of hydration on structure and location of Ti-sites in Ti-silicalite catalysts. A computational study

The minimal basis set MINI-1?powerful tool for calculating intermolecular interactions. II. Ionic complexes

The tert-butyl cation in H-zeolites: deprotonation to isobutene and conversion into surface alkoxides

artículo científico publicado en 2010

The vibrational spectrum of FeO2(+) isomers--theoretical benchmark and experiment

artículo científico publicado en 2014

Theoretical studies of Cu(I) sites in faujasite and their interaction with carbon monoxide

artículo científico publicado en 2007

Thermal activation of methane by tetranuclear [V4O10]+

artículo científico publicado en 2006

Thermal methane activation by a binary V-Nb transition-metal oxide cluster cation: a further example for the crucial role of oxygen-centered radicals

artículo científico publicado en 2013

Thermochemistry of FeOmHnz Species: Assessment of Some DFT Functionals

scientific article published on 27 March 2020

Thin silica films on Ru(0001): monolayer, bilayer and three-dimensional networks of [SiO4] tetrahedra

artículo científico publicado en 2012

Titration of Ce3+ ions in the CeO2(111) surface by Au adatoms

artículo científico publicado en 2013

Toward an Understanding of Selective Alkyne Hydrogenation on Ceria: On the Impact of O Vacancies on H2 Interaction with CeO2(111).

artículo científico publicado en 2017

Trapping Aluminum Hydroxide Clusters with Trisilanols during Speciation in Aluminum(III)-Water Systems: Reproducible, Large Scale Access to Molecular Aluminate Models

artículo científico publicado en 2016

Treating dispersion effects in extended systems by hybrid MP2:DFT calculations--protonation of isobutene in zeolite ferrierite

artículo científico publicado en 2006

Ultrathin silica films: the atomic structure of two-dimensional crystals and glasses.

artículo científico

Unexpected structures of aluminum oxide clusters in the gas phase

artículo científico publicado en 2007

V2O5/SiO2 surface inspired, silsesquioxane-derived oxovanadium complexes and their properties

artículo científico publicado en 2008

Valence and Structure Isomerism of Al2FeO4+: Synergy of Spectroscopy and Quantum Chemistry

artículo científico publicado en 2020

Vanadium oxides on aluminum oxide supports. 1. Surface termination and reducibility of vanadia films on alpha-Al2O3(0001).

artículo científico publicado en 2005

Vanadium oxides on aluminum oxide supports. 2. Structure, vibrational properties, and reducibility of V2O5 clusters on alpha-Al2O3(0001).

artículo científico publicado en 2005

Vibrational properties of surface hydroxyls: Nonempirical model calculations including anharmonicities

artículo científico publicado en 1988

Water Interaction with Iron Oxides

artículo científico publicado en 2015

Water adsorption and O-defect formation on Fe2O3(0001) surfaces

artículo científico publicado en 2016

Water adsorption on the Fe3O4(111) surface: dissociation and network formation

artículo científico publicado en 2018

Water on the MgO(001) Surface: Surface Reconstruction and Ion Solvation

artículo científico publicado en 2015

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