Joachim Sauer
#4,982
Most Influential Person Now
Second Gentleman of Germany
Joachim Sauer's AcademicInfluence.com Rankings
Download Badge
Chemistry
Joachim Sauer's Degrees
- PhD Chemistry Humboldt University of Berlin
Why Is Joachim Sauer Influential?
(Suggest an Edit or Addition)According to Wikipedia, Joachim Sauer is a German quantum chemist and professor emeritus of physical and theoretical chemistry at the Humboldt University of Berlin. He is the husband of the former chancellor of Germany, Angela Merkel. He is one of the seven members of the board of trustees of the Friede Springer Foundation, together with former German president Horst Köhler and others.
Joachim Sauer's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges (2007) (999)
- Oxygen defects and surface chemistry of ceria: quantum chemical studies compared to experiment. (2013) (736)
- Molecular models in ab initio studies of solids and surfaces: from ionic crystals and semiconductors to catalysts (1989) (550)
- Theoretical Study of van der Waals Complexes at Surface Sites in Comparison with the Experiment (1994) (506)
- Hybrid functionals applied to rare-earth oxides: The example of ceria (2007) (457)
- Density-functional calculations of the structure of near-surface oxygen vacancies and electron localization on CeO2(111). (2009) (391)
- Bridging hydrodyl groups in zeolitic catalysts: a computer simulation of their structure, vibrational properties and acidity in protonated faujasites (HY zeolites) (1992) (291)
- Acidity Differences between Inorganic Solids Induced by Their Framework Structure. A Combined Quantum Mechanics/Molecular Mechanics ab Initio Study on Zeolites (1998) (288)
- Quantum chemical modeling of zeolite-catalyzed methylation reactions: toward chemical accuracy for barriers. (2009) (266)
- Application of semiempirical long‐range dispersion corrections to periodic systems in density functional theory (2008) (257)
- Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 1. Dense and microporous silica (1994) (244)
- Vibrational spectra of alumina- and silica-supported vanadia revisited: An experimental and theoretical model catalyst study (2004) (220)
- The atomic structure of a metal-supported vitreous thin silica film. (2012) (204)
- Thermal activation of methane by tetranuclear [V4O10]+. (2006) (199)
- MOLECULAR MECHANICS POTENTIAL FOR SILICA AND ZEOLITE CATALYSTS BASED ON AB INITIO CALCULATIONS 2 (1995) (197)
- Ab initio study of hydrogen adsorption in MOF-5. (2009) (197)
- 23Na NMR Spectroscopy of Solids: Interpretation of Quadrupole Interaction Parameters and Chemical Shifts (1994) (196)
- Aluminum siting in silicon-rich zeolite frameworks: a combined high-resolution (27)Al NMR spectroscopy and quantum mechanics / molecular mechanics study of ZSM-5. (2007) (194)
- Treating dispersion effects in extended systems by hybrid MP2:DFT calculations--protonation of isobutene in zeolite ferrierite. (2006) (191)
- Atomic structure of a thin silica film on a Mo(112) substrate: a two-dimensional network of SiO4 tetrahedra. (2005) (186)
- Interaction of methanol with Broensted acid sites of zeolite catalysts: an ab initio study (1995) (181)
- Growth and structure of crystalline silica sheet on Ru(0001). (2010) (177)
- Role of ceria in oxidative dehydrogenation on supported vanadia catalysts. (2010) (174)
- Mass-selective vibrational spectroscopy of vanadium oxide cluster ions. (2007) (170)
- Coordination and siting of Cu+ ions in ZSM-5: A combined quantum mechanics/interatomic potential function study (1999) (169)
- Combining quantum mechanics and interatomic potential functions in ab initio studies of extended systems (2000) (161)
- Oxidative dehydrogenation of propane by monomeric vanadium oxide sites on silica support (2007) (160)
- Predicting Absolute and Site Specific Acidities for Zeolite Catalysts by a Combined Quantum Mechanics/Interatomic Potential Function Approach† (1997) (158)
- Aluminium siting in the ZSM-5 framework by combination of high resolution 27Al NMR and DFT/MM calculations. (2009) (156)
- The Surface Structure of Sulfated Zirconia: Periodic ab Initio Study of Sulfuric Acid Adsorbed on ZrO2(101) and ZrO2(001) (1998) (156)
- Activation of methane by oligomeric (Al2O3)x(+) (x = 3,4,5): the role of oxygen-centered radicals in thermal hydrogen-atom abstraction. (2008) (155)
- Bridging and terminal hydroxyls. A structural chemical and quantum chemical discussion (1984) (145)
- Oxidation of methanol to formaldehyde on supported vanadium oxide catalysts compared to gas phase molecules. (2005) (143)
- Combining ab initio techniques with analytical potential functions for structure predictions of large systems: Method and application to crystalline silica polymorphs (1997) (138)
- Electron localization in defective ceria films: a study with scanning-tunneling microscopy and density-functional theory. (2011) (132)
- Resolving the atomic structure of vanadia monolayer catalysts: monomers, trimers, and oligomers on ceria. (2009) (132)
- Quantum chemical modeling of benzene ethylation over H-ZSM-5 approaching chemical accuracy: a hybrid MP2:DFT study. (2010) (130)
- Interaction of Water with Brønsted Acidic Sites of Zeolite Catalysts. Ab Initio Study of 1:1 and 2:1 Surface Complexes (1996) (130)
- Partial oxidation of ethanol on vanadia catalysts on supporting oxides with different redox properties compared to propane (2012) (129)
- Pyrazolate-based cobalt(II)-containing metal-organic frameworks in heterogeneous catalytic oxidation reactions: elucidating the role of entatic states for biomimetic oxidation processes. (2011) (129)
- Sites for methane activation on lithium-doped magnesium oxide surfaces. (2014) (126)
- Oxide loaded ordered mesoporous oxides for catalytic applications (2001) (119)
- Heats of adsorption of CO and CO2 in metal-organic frameworks: Quantum mechanical study of CPO-27-M (M = Mg, Ni, Zn) (2011) (119)
- Finding transition structures in extended systems: A strategy based on a combined quantum mechanics–empirical valence bond approach (2000) (116)
- Dealumination mechanisms of zeolites and extra-framework aluminum confinement (2016) (115)
- Models in Catalysis (2014) (113)
- Proton Mobility in Chabazite, Faujasite, and ZSM-5 Zeolite Catalysts. Comparison Based on ab Initio Calculations (2001) (112)
- Size-dependent catalytic activity of supported vanadium oxide species: oxidative dehydrogenation of propane. (2014) (111)
- Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH(4)/MgO(001). (2010) (110)
- (V2O5)n Gas-Phase Clusters (n = 1−12) Compared to V2O5 Crystal: DFT Calculations (2001) (108)
- Thin silica films on Ru(0001): monolayer, bilayer and three-dimensional networks of [SiO4] tetrahedra. (2012) (105)
- Unexpected structures of aluminum oxide clusters in the gas phase. (2007) (105)
- Rare Earth Oxide Coating of the Walls of SBA-15 (2002) (105)
- A hybrid MP2/planewave-DFT scheme for large chemical systems: proton jumps in zeolites (2004) (104)
- Proton NMR chemical shift and intrinsic acidity of hydroxyl groups. Ab initio calculations on catalytically active sites and gas-phase molecules (1993) (103)
- Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite (2015) (103)
- Surface metal-insulator transition on a vanadium pentoxide (001) single crystal. (2007) (103)
- Siting of AI and bridging hydroxyl groups in ZSM-5: A computer simulation study (1992) (102)
- Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting (2021) (102)
- Structure determination of neutral MgO clusters--hexagonal nanotubes and cages. (2012) (102)
- Structure and reactivity of V2O5: bulk solid, nanosized clusters, species supported on silica and alumina, cluster cations and anions (2004) (101)
- A High-Resolution 17O and 29Si NMR Study of Zeolite Siliceous Ferrierite and ab Initio Calculations of NMR Parameters (2000) (101)
- Modeling zeolites with metal-supported two-dimensional aluminosilicate films. (2012) (98)
- Potential Functions for Silica and Zeolite Catalysts Based on ab Initio Calculations. 3. A Shell Model Ion Pair Potential for Silica and Aluminosilicates (1996) (97)
- Computational elucidation of the transition state shape selectivity phenomenon. (2004) (96)
- Protonated isobutene in zeolites: tert-butyl cation or alkoxide? (2005) (95)
- Effect of Al−Si−Al and Al−Si−Si−Al Pairs in the ZSM-5 Zeolite Framework on the 27Al NMR Spectra. A Combined High-Resolution 27Al NMR and DFT/MM Study (2009) (95)
- The infrared spectrum of the O⋯H⋯O fragment of H5O2+: Ab initio classical molecular dynamics and quantum 4D model calculations (2001) (94)
- Molecular structure of orthosilicic acid, silanol, and H3SiOH.cntdot.AlH3 complex: models of surface hydroxyls in silica and zeolites (1987) (92)
- Polyhedral vanadium oxide cages: infrared spectra of cluster anions and size-induced d electron localization. (2005) (91)
- Gas-phase oxidation of propane and 1-butene with [V3O7]+: experiment and theory in concert. (2006) (91)
- Concentration of vacancies at metal-oxide surfaces: case study of MgO(100). (2013) (90)
- Stability of reduced V 2 O 5 ( 001 ) surfaces (2004) (90)
- Probing the electronic structure of early transition-metal oxide clusters: polyhedral cages of (V2O5)n(-) (n = 2-4) and (M2O5(2)(-) (M = Nb, Ta). (2007) (87)
- The tert-butyl cation in H-zeolites: deprotonation to isobutene and conversion into surface alkoxides. (2010) (86)
- Effect of Anharmonicity on Adsorption Thermodynamics. (2014) (86)
- Gas phase infrared spectroscopy of mono- and divanadium oxide cluster cations. (2004) (86)
- Adsorption of NH(3) and H(2)O in acidic chabazite. Comparison of ONIOM approach with periodic calculations. (2005) (85)
- Ab Initio Calculation of Rate Constants for Molecule–Surface Reactions with Chemical Accuracy (2016) (85)
- Counting electrons transferred through a thin alumina film into Au chains. (2008) (85)
- Acidic sites in heterogeneous catalysis: structure, properties and activity (1989) (84)
- Stable mechanistically-relevant aromatic-based carbenium ions in zeolite catalysts. (2003) (83)
- Stabilities of C3–C5 alkoxide species inside H-FER zeolite: a hybrid QM/MM study (2005) (83)
- Ab initio prediction of adsorption isotherms for small molecules in metal-organic frameworks: the effect of lateral interactions for methane/CPO-27-Mg. (2012) (83)
- Toward an Understanding of Selective Alkyne Hydrogenation on Ceria: On the Impact of O Vacancies on H2 Interaction with CeO2(111). (2017) (83)
- Structures of the Ordered Water Monolayer on MgO(001) (2011) (82)
- Coordination, Structure, and Vibrational Spectra of Titanium in Silicates and Zeolites in Comparison with Related Molecules. An ab Initio Study (1996) (82)
- Raumtemperaturaktivierung von Methan durch das vierkernige Oxidclusterion [V4O10]+ (2006) (82)
- Support effect in oxide catalysis: methanol oxidation on vanadia/ceria. (2014) (80)
- Coordination of Cu+ and Cu2+ ions in ZSM-5 in the vicinity of two framework Al atoms (2001) (79)
- A High-Resolution17O NMR Study of Siliceous Zeolite Faujasite (1998) (76)
- Coordination of Cu+ Ions to Zeolite Frameworks Strongly Enhances Their Ability To Bind NO2. An ab Initio Density Functional Study (1998) (75)
- Tuning the electronic structure of ultrathin crystalline silica films on Ru(0001) (2012) (74)
- 1H NMR Chemical Shifts of Ammonia, Methanol, and Water Molecules Interacting with Broensted Acid Sites of Zeolite Catalysts: Ab-Initio Calculations (1994) (74)
- Oxidative dehydrogenation of propane: Differences between N2O and O2 in the reoxidation of reduced vanadia sites and consequences for selectivity (2008) (74)
- Oxidative activation of n-butane on sulfated zirconia. (2005) (73)
- Nature of the Cu+-NO bond in the gas phase and at different types of Cu+ sites in zeolite catalysts (2004) (73)
- Adsorption, activation, and dissociation of oxygen on doped oxides. (2013) (72)
- Vanadium oxide surfaces and supported vanadium oxide nanoparticles (2006) (72)
- Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method. (2009) (72)
- Gas phase vibrational spectroscopy of mass-selected vanadium oxide anions. (2008) (72)
- Ab initio molecular dynamics simulation of methanol adsorbed in chabazite (1997) (71)
- O2 Activation on Ceria Catalysts-The Importance of Substrate Crystallographic Orientation. (2017) (71)
- Heterogeneity of Brønsted Acidic Sites in Faujasite Type Zeolites due to Aluminum Content and Framework Structure (1998) (71)
- Surface structure of hydroxylated and sulfated zirconia. A periodic density-functional study (2004) (69)
- Coordination Change of Cu+Sites in ZSM-5 on Excitation in the Triplet State: Understanding of the Photoluminescence Spectra (2000) (68)
- Structural diversity and flexibility of MgO gas-phase clusters. (2011) (67)
- Methanaktivierung durch (Al2O3)x+ (x=3,4,5): die Rolle von Sauerstoff‐zentrierten Radikalen bei thermischer Abstraktion eines Wasserstoffatoms von Methan (2008) (66)
- UNDERSTANDING THE NATURE OF WATER BOUND TO SOLID ACID SURFACES. AB INITIO SIMULATION ON HSAPO-34 (1998) (65)
- Gas-phase infrared spectrum of the protonated water dimer: molecular dynamics simulation and accuracy of the potential energy surface. (2005) (64)
- Interaction of Probe Molecules with Bridging Hydroxyls of Two-Dimensional Zeolites: A Surface Science Approach (2013) (64)
- 29Si NMR Chemical Shifts of Silicate Species: Ab Initio Study of Environment and Structure Effects (1996) (63)
- A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: formic acid as a test case. (2007) (62)
- 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+. (2006) (62)
- Gas-Phase Vanadium Oxide Anions: Structure and Detachment Energies from Density Functional Calculations (2000) (62)
- Water in Interaction with Acid Sites in H-ZSM-5 Zeolite Does Not Form Hydroxonium Ions. A Comparison between Neutron Scattering Results and ab Initio Calculations (1996) (62)
- Water Interaction with Iron Oxides. (2015) (61)
- Periodic Density Functional Theory Study of VOn Species Supported on the CeO2(111) Surface (2011) (61)
- Regioselectivity of Al–O Bond Hydrolysis during Zeolites Dealumination Unified by Brønsted–Evans–Polanyi Relationship (2015) (60)
- Formation of the cerium orthovanadate CeVO4 : DFT+ U study (2007) (60)
- Ab initio molecular dynamics simulation of methanol interacting with acidic zeolites of different framework structure (2000) (59)
- Thickness-Dependent Hydroxylation of MgO(001) Thin Films (2010) (58)
- Water adsorption and O-defect formation on Fe2O3(0001) surfaces. (2016) (58)
- Bonding ability of surface sites on silica and their effect on hydrogen bonds. A quantum-chemical and statistical thermodynamic treatment (1981) (57)
- Atomic structure of a thin silica film on a Mo(112) substrate: A combined experimental and theoretical study (2006) (56)
- Protonation of water clusters in the cavities of acidic zeolites: (H2O)n.H-chabazite, n = 1-4. (2009) (56)
- The acidity of surface silanol groups. A theoretical estimate based on ab initio calculations on a model surface (1994) (56)
- Quantum chemical investigation of interaction sites in zeolites and silica (1980) (56)
- Formation of hydronium ions on Brønsted sites in zeolitic catalysts: a quantum-chemical ab initio study (1990) (55)
- Physisorption and chemisorption of hydrocarbons in H-FAU using QM-Pot(MP2//B3LYP) calculations (2008) (54)
- Investigations of Zeolites by Photoelectron and Ion Scattering Spectroscopy. 2. A New Interpretation of XPS Binding Energy Shifts in Zeolites (1994) (54)
- Brønsted sites in zeolitic catalysts. An ab initio study of local geometries and of the barrier for proton jumps between neighbouring sites (1989) (53)
- Ultrathin silica films: the atomic structure of two-dimensional crystals and glasses. (2014) (53)
- Oxidative conversion of C1–C3 alkanes by vanadium oxide catalysts. DFT results and their accuracy† (2008) (52)
- Translational proton motion in zeolite H-ZSM-5. Energy barriers and jump rates from DFT calculations (2002) (52)
- Formaldehyde formation on vanadium oxide surfaces V2O3(0001) and V2O5(001): how does the stable methoxy intermediate form? (2009) (52)
- Oligomeric Vanadium Oxide Species Supported on the CeO2(111) Surface: Structure and Reactivity Studied by Density Functional Theory (2013) (51)
- Structural variability in transition metal oxide clusters: gas phase vibrational spectroscopy of V3O(6-8)+. (2012) (51)
- Low temperature adsorption of oxygen on reduced V2O3(0001) surfaces (2006) (51)
- Accurate adsorption energies of small molecules on oxide surfaces: CO-MgO(001). (2013) (51)
- Selectivity in Methanol Oxidation as Studied on Model Systems Involving Vanadium Oxides (2008) (51)
- Structures and vibrational spectroscopy of partially reduced gas-phase cerium oxide clusters. (2011) (50)
- The effect of hydration on structure and location of Ti-sites in Ti-silicalite catalysts. A computational study (2000) (50)
- Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes. (2013) (50)
- Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal-Organic Frameworks. (2016) (49)
- Quantum chemical studies on zeolites and silica (1984) (49)
- Periodic density functional study on structural and vibrational properties of vanadium oxide aggregates (2004) (49)
- Titration of Ce3+ ions in the CeO2(111) surface by Au adatoms. (2013) (48)
- Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit: Proton siting and ammonia adsorption in zeolite chabazite (1998) (48)
- Minimal basis set MINI-1 — powerful tool for calculating of molecular interactions. I. Neutral complexes (1984) (48)
- Isomorphous substitution in bimetallic oxide clusters. (2006) (47)
- Reactions of H2, CH4, C2H6, and C3H8 with [(MgO)n]+ Clusters Studied by Density Functional Theory (2010) (46)
- Cooperative Formation of Long-Range Ordering in Water Ad-layers on Fe3 O4 (111) Surfaces. (2018) (46)
- Identification of conical structures in small aluminum oxide clusters: infrared spectroscopy of (Al2O3)1-4(AlO)+. (2008) (46)
- Preferred stability of aluminum-oxygen-silicon-oxygen-aluminum linkages in high-silica zeolite catalysts: theoretical predictions contrary to Dempsey's rule (1993) (46)
- Oxidative dehydrogenation of hydrocarbons by V3O7(+) compared to other vanadium oxide species. (2009) (46)
- On the geometrical and electronic structure of an ultra-thin crystalline silica film grown on Mo( 112) (2007) (45)
- Hydrogen adsorbed in a metal organic framework-5: coupled translation-rotation eigenstates from quantum five-dimensional calculations. (2012) (45)
- Electron hole formation in acidic zeolite catalysts. (2004) (44)
- Gas phase acidities and molecular geometries of H3SiOH, H3COH, and H2O (1990) (44)
- Diffraction of fast atoms during grazing scattering from the surface of an ultrathin silica film on Mo(112) (2010) (44)
- The minimal basis set MINI-1—powerful tool for calculating intermolecular interactions. II. Ionic complexes (1984) (44)
- Spectroscopic and ab-initio study of the interaction of molecular hydrogen with the isolated silica hydroxyls and related systems (1992) (43)
- Ab Initio Calculations for Molecule-Surface Interactions with Chemical Accuracy. (2019) (43)
- Environmental effects on vibrational proton dynamics in H5O2+: DFT study on crystalline H5O2+ClO4-. (2005) (43)
- Introduction: surface chemistry of oxides. (2013) (42)
- Electron distribution in partially reduced mixed metal oxide systems: infrared spectroscopy of CemVnOo(+) gas-phase clusters. (2011) (42)
- Structure and thermochemistry of Fe2S2???/0/+ gas phase clusters and their fragments. B3LYP calculations (2002) (41)
- Molecular and electronic structure of disiloxane, an ab initio MO study (1979) (41)
- Ab Initio Prediction of Proton Exchange Barriers for Alkanes at Brønsted Sites of Zeolite H-MFI. (2018) (39)
- Surface Termination of Fe3O4(111) Films Studied by CO Adsorption Revisited. (2017) (39)
- Preferential activation of primary C-H bonds in the reactions of small alkanes with the diatomic MgO(+*) cation. (2010) (38)
- Catalytic dehydrogenation of ethane over mononuclear Cr(III) surface sites on silica. part I. C—H activation by σ-bond metathesis† (2004) (38)
- Selective oxidation of propene by vanadium oxide monomers supported on silica (2014) (38)
- Partial oxidation of methanol on well-ordered V(2)O(5)(001)/Au(111) thin films. (2009) (37)
- Ab initio calculations of the structure and properties of disiloxane. The effect of electron correlation and basis set extension (1994) (37)
- Confirmation of and ground states of Fe2 and Fe2− by CASSCF/MRCI (2002) (37)
- Hydrogen Spillover to Copper Clusters on Hydroxylated γ-Al2O3 (2018) (36)
- Density functional calculations of the structure of near-surface oxygen vacancies and electron localization on CeO$_2$(111) (2009) (36)
- Oxidation of Methanol to Formaldehyde on Silica-Supported Molybdena: Density Functional Theory Study on Models of Mononuclear Sites (2010) (36)
- The vibrational frequency of the donor OH group in the H-bonded dimers of water, methanol and silanol. Ab initio calculations including anharmonicities (1995) (36)
- Bond dissociation energies and structures of CuNO(+) and Cu(NO)(2)(+). (2002) (36)
- Methanol adsorption on monocrystalline ceria surfaces (2016) (35)
- Synthesis and structure of ultrathin aluminosilicate films. (2006) (35)
- Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment. (2007) (35)
- Electronic ground states of the V2O4+/0/- species from multireference correlation and density functional studies. (2004) (35)
- Combining ab initio techniques with analytical potential functions. A study of zeolite-adsorbate interactions for NH3 on H-faujasite (1997) (34)
- Atomic structure of an ultrathin Fe-silicate film grown on a metal: a monolayer of clay? (2013) (34)
- Quantum chemical ab initio prediction of proton exchange barriers between CH4 and different H-zeolites. (2015) (34)
- The electronic states of Fe2S2−/0/+/2+ (2002) (34)
- Dissociative Water Adsorption by Al3O4+ in the Gas Phase. (2017) (33)
- Comparing the Acidities of Microporous Aluminosilicate and Silico-Aluminophosphate Catalysts: A Combined Quantum Mechanics-Interatomic Potential Function Study (1998) (33)
- Ab initio predictions of zeolite structures and 29Si NMR chemical shifts. (1997) (32)
- Trapping Aluminum Hydroxide Clusters with Trisilanols during Speciation in Aluminum(III)-Water Systems: Reproducible, Large Scale Access to Molecular Aluminate Models. (2016) (32)
- Theoretical studies of Cu(I) sites in faujasite and their interaction with carbon monoxide. (2007) (32)
- Electronic properties and charge state of gold monomers and chains adsorbed on alumina thin films on NiAl(110) (2010) (31)
- Vanadium oxides on aluminum oxide supports. 1. Surface termination and reducibility of vanadia films on alpha-Al2O3(0001). (2005) (31)
- Initial stages of CO2 adsorption on CaO: a combined experimental and computational study. (2017) (31)
- Infrared spectroscopic characterization of the oxidative dehydrogenation of propane by v4o10 (2010) (31)
- Stability of reduced V2O5(001) surfaces (2004) (31)
- CO adsorption on a silica bilayer supported on Ru(0001) (2016) (30)
- Water on the MgO(001) Surface: Surface Reconstruction and Ion Solvation. (2015) (30)
- Vibrations of Silica Supported Vanadia: Variation with Particle Size and Local Surface Structure (2009) (29)
- Electron stimulated hydroxylation of a metal supported silicate film. (2016) (29)
- Combining quantum mechanics and interatomic potential functions in ab initio studies of extended systems (2000) (29)
- Structure and reactivity of zeolite catalysts: Atomistic modelling using ab initio techniques (1994) (29)
- Fast atom diffraction during grazing scattering from a MgO(001) surface (2012) (29)
- Gasphasenoxidation von Propan und 1‐Buten durch [V3O7]+: Wechselspiel von Experiment und Theorie (2006) (28)
- Interactions of Water with the (111) and (100) Surfaces of Ceria (2017) (28)
- Interplay between theory and experiment in the quest for silica with reduced dimensionality grown on a Mo(112) surface (2006) (28)
- Adsorption and Diffusion of Fructose in Zeolite HZSM-5: Selection of Models and Methods for Computational Studies (2011) (27)
- Molecular structure of orthosilicic acid and importance of (p-d)π bonding. An ab initio molecular orbital study (1983) (27)
- Transferable analytical potential based on nonempirical quantum chemical calculations (QPEN) for water-silica interactions (1984) (27)
- Vibrational properties of surface hydroxyls: Nonempirical model calculations including anharmonicities (1988) (27)
- Crystal structure and vibrational spectra of AlVO4. A DFT study. (2005) (27)
- Structural Analysis of Silica-Supported Molybdena Based on X-ray Spectroscopy: Quantum Theory and Experiment (2011) (27)
- Vibrational spectra of the methanol tetramer in the OH stretch region. Two cyclic isomers and concerted proton tunneling (2001) (27)
- Ab Initio Adsorption Isotherms for Molecules with Lateral Interactions: CO2 in Metal–Organic Frameworks (2017) (27)
- Ab initio molecular dynamics simulation of H5 O2+ and H7 O3+ gas phase clusters based on density functional theory (1997) (26)
- On the existence of CuI pairs in ZSM-5--a computational study. (2002) (26)
- Kinetic study of the reaction of vanadium and vanadium-titanium oxide cluster anions with SO2. (2012) (26)
- A CASSCF/ACPF study of spectroscopic properties of FeS and FeS− and the photoelectron spectrum of FeS− (1998) (26)
- Formic acid tetramers: structure isomers in the gas phase (1997) (25)
- Thermal methane activation by a binary V-Nb transition-metal oxide cluster cation: a further example for the crucial role of oxygen-centered radicals. (2013) (25)
- Interaction of ethene, 2-methylpropene and benzene with the Na+ ion. II. Quantum chemical study of sorption complexes in faujasites (1982) (25)
- Methane activation by silica-supported Zr(IV) hydrides: the dihydride [(triple bond)SiO)2ZrH2] is much faster than the monohydride [(triple bond)SiO)3ZrH]. (2004) (25)
- ALUMINUM SITING IN THE ZSM-22 AND THETA-1 ZEOLITES REVISITED : A QM/MM STUDY (2008) (25)
- Relative propensity of methanol and silanol towards hydrogen bond formation (1992) (24)
- Applicability of the supermolecule MP2 approach to intermolecular interactions: He2 and Ne2 (1987) (24)
- Stability and migration barriers of small vanadium oxide clusters on the CeO2(111) surface studied by density functional theory. (2013) (23)
- The [(AL2O3)2]- anion cluster: electron localization-delocalization isomerism. (2009) (23)
- Acidity of two-dimensional zeolites. (2015) (23)
- MP4 Interaction energies and basis set superposition errors for the (H2)2dimer (1987) (22)
- Brønsted activity of two-dimensional zeolites compared to bulk materials. (2016) (22)
- Vanadium Oxides on Aluminum Oxide Supports. 3. Metastable κ-Al2O3(001) Compared to α-Al2O3(0001) (2007) (22)
- Formation of one-dimensional molybdenum oxide on Mo(112) (2008) (22)
- Internal silanols in zeolites - inferences from quantum chemical calculations (1988) (21)
- Nonempirical direct SCF calculations on sodalite and double six-ring models of SiO2 and AlPO4 minerals: H24Si24O60, H12Si12O30, H12Al6P6O30 (1989) (21)
- Absolute acidities and site specific properties of zeolite catalysts modelled by advanced computational chemistry technology (1999) (21)
- Ion chemistry of OV(OCH3)3 in the gas phase: molecular cations and anions and their primary fragmentations. (2004) (21)
- Probing Catalysts with Water (1996) (21)
- Formation of one-dimensional crystalline silica on a metal substrate (2006) (21)
- Zentren der Methanaktivierung auf Oberflächen von Lithium‐dotiertem MgO (2014) (21)
- Interaction of C3–C5 Alkenes with Zeolitic Brønsted Sites: π-Complexes, Alkoxides, and Carbenium Ions in H-FER (2020) (21)
- Interaction of Water Molecules with the α-Fe2O3(0001) Surface: A Combined Experimental and Computational Study (2019) (20)
- Unerwartete Strukturen von Aluminiumoxidclustern in der Gasphase (2007) (20)
- Quantum anharmonic frequencies of the O⋯ H⋯ O fragment of the H5O2+ ion: a model three-dimensional study (1999) (20)
- Accurate adsorption energies for small molecules on oxide surfaces: CH4/MgO(001) and C2H6/MgO(001) (2016) (20)
- Oxidative dehydrogenation of methanol at ceria-supported vanadia oligomers (2017) (20)
- V2O5/SiO2 surface inspired, silsesquioxane-derived oxovanadium complexes and their properties. (2008) (20)
- Surface structure of V_{2}O_{3}(0001) revisited. (2015) (20)
- Vanadia Aggregates on an Ultrathin Aluminum Oxide Film on NiAl(110) (2010) (19)
- Catalytic Performance of Vanadium MIL‐47 and Linker‐Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach (2014) (19)
- Activation and isomerization of n-butane on sulfated zirconia model systems--an integrated study across the materials and pressure gaps. (2007) (19)
- Acidic Catalysis by Zeolites: Ab Initio Modeling of Transition Structures (1999) (19)
- Activation of C-H bonds mediated by Mo[triple bond]Mo moieties in heterobimetallic Zn/O/Mo clusters. (2010) (18)
- Methanol Adsorption on V2O3(0001) (2011) (18)
- Chemically Accurate Adsorption Energies: CO and H2O on the MgO(001) Surface. (2018) (18)
- Die atomare Struktur eines metallgestützten glasartigen dünnen Silikafilms (2012) (18)
- Ultrathin Ti-Silicate Film on a Ru(0001) Surface (2015) (17)
- The vibrational spectrum of FeO2(+) isomers--theoretical benchmark and experiment. (2014) (17)
- Gas-phase infrared photodissociation spectroscopy of tetravanadiumoxo and oxo-methoxo cluster anions. (2007) (17)
- Water adsorption on the Fe3O4(111) surface: dissociation and network formation. (2018) (17)
- Vanadium oxides on aluminum oxide supports. 2. Structure, vibrational properties, and reducibility of V2O5 clusters on alpha-Al2O3(0001). (2005) (17)
- Stabilizing gold adatoms by thiophenyl derivatives: a possible route toward metal redispersion. (2012) (16)
- Structure and Reactivity of Al-O(H)-Al Moieties in Siloxide Frameworks: Solution and Gas-Phase Model Studies. (2019) (16)
- THE ELECTRONIC STRUCTURE AND PHYSICAL PROPERTIES OF THIONITROSO COMPOUNDS—A QUANTUM CHEMICAL STUDY (1981) (16)
- Ab Initio Prediction of Adsorption Isotherms for Gas Mixtures by Grand Canonical Monte Carlo Simulations on a Lattice of Sites. (2017) (16)
- Acid strength of zeolitic Brønsted sites—Dependence on dielectric properties (2019) (16)
- Combined Quantum Mechanics: Interatomic Potential Function Investigation of rac-meso Configurational Stability and Rotational Transition in Zirconocene-Based Ziegler−Natta Catalysts (2000) (16)
- Embedded and DFT Calculations on the Crystal Structures of Small Alkanes, Notably Propane (2017) (16)
- The structure of epitaxial V2O3 films and their surfaces: A medium energy ion scattering study (2012) (15)
- Starting from first principles (1993) (15)
- Reduction of the (001) surface of γ-V2O5 compared to α-V2O5 (2005) (15)
- Hydration Structures of MgO, CaO, and SrO (001) Surfaces (2016) (15)
- A Two-Dimensional ‘Zigzag’ Silica Polymorph on a Metal Support (2018) (15)
- Adsorption and cracking of propane by zeolites of different pore size (2021) (15)
- Insights into Reaction Kinetics in Confined Space: Real Time Observation of Water Formation under a Silica Cover (2021) (15)
- Orbital energies in open shell systems (1976) (14)
- Vanadium Oxide Oligomers and Ordered Monolayers Supported on CeO2(111): Structure and Stability Studied by Density Functional Theory (2018) (14)
- Optimized molecular integration schemes for density functional theory ab initio molecular dynamics simulations (1996) (14)
- Gas-Phase Vibrational Spectroscopy of the Aluminum Oxide Anions (Al2 O3 )1-6 AlO2. (2017) (14)
- Influence of Ti Substitution on the 29Si NMR Spectra of Silicalite. A Computational Study (1999) (14)
- Vanadia and Water Coadsorption on Tetragonal Zirconia Surfaces (2009) (14)
- Structure and properties of bimetallic titanium and vanadium oxide clusters. (2014) (14)
- Interaction of ethene, 2-methylpropene, and benzene with the sodium(1+) ion. 1. Quantum chemical study of gas-phase complexes (1982) (14)
- Rainbow scattering under axial surface channeling from a KCl(001) surface (2011) (14)
- CH Bond Activation by Transition Metal Oxides (2008) (14)
- Ab initio study of methanol and ethanol adsorption on Brønsted sites in zeolite H-MFI. (2018) (14)
- Cooperative formation of long-range ordering in water ad-layers on Fe3O4(111) (2017) (13)
- Bonding of water ligands to copper and nickel atoms: crucial role of intermolecular electron correlation (1986) (13)
- Hybrid Quantum Mechanics/ Molecular Mechanics Methods and their Application (2005) (13)
- Vanadium Oxides Supported on a Thin Silica Film Grown on Mo(112): Insights from Density Functional Theory (2009) (13)
- Chapter 20 Applications of quantum chemical methods in zeolite science (2007) (13)
- Determinanten der Grundschulleistung und ihr prognostischer Wert für den Sekundärschulerfolg (1996) (13)
- Monitoring lipophiler organischer Schadstoffe im Kanalnetz mittels Sielhautuntersuchungen (1997) (13)
- Charge differences between silicon atoms in aluminosilicates and their relation to 29Si NMR chemical shifts. A quantum-chemical study (1986) (12)
- Factors Affecting the Acidity of Bronsted Surface Sites. An Analysis Based on Quantum Chemical Results (1988) (12)
- Publisher's Note: Hybrid functionals applied to rare-earth oxides: The example of ceria [Phys. Rev. B75, 045121 (2007)] (2007) (12)
- The HF-AlF3 gas-phase complex: An ab initio molecular orbital study (1989) (12)
- Nucleation of gold atoms on vanadyl-terminated V2O3(0001) (2009) (12)
- On the interpretation of the experimental Raman spectrum of β-eucryptite LiAlSiO4 from atomistic computer modeling (2000) (12)
- Konsequenzen des Koopmansschen Theorems in den Restricted Hartree Fock Methoden für open-shell-Systeme (1975) (12)
- Chemically accurate adsorption energies for methane and ethane monolayers on the MgO(001) surface. (2018) (12)
- Sodium doped sodium sodalite: magnetic coupling between F centers and hyperfine interactions with framework atoms (1999) (11)
- Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations. (2016) (11)
- Interaction of SO3 with c-ZrO2(111) films on Pt(111). (2006) (11)
- Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition Metal Oxides. (2019) (11)
- Modeling environmental effects on charge density distributions in polar organometallics: Validation of embedded cluster models for the methyl lithium crystal (2010) (10)
- Electronic structure and magnetic coupling in sodium electro sodalite: All-electron density functional calculations (2000) (10)
- Interaction Between Gold Atoms and Thio-Aryl Ligands on the Au(111) Surface (2011) (10)
- Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment (2013) (10)
- Oxygen Scrambling of CO2 Adsorbed on CaO(001) (2017) (10)
- INDO/S calculations on simple silicon compounds and some silicon organic molecules (1982) (10)
- Strukturelle Vielfalt und Flexibilität von MgO‐Clustern in der Gasphase (2011) (10)
- Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal-organic frameworks and in acidic zeolites. (2020) (9)
- O2-Aktivierung an Cerdioxid-Katalysatoren - Zur Bedeutung der kristallographischen Orientierung des Substrats (2017) (9)
- H-BRIDGED GAS PHASE CLUSTERS OF METHANOL (DIMERS TO HEXAMERS) : AB INITIO CALCULATIONS OF THEIR STRUCTURE AND VIBRATIONAL SPECTRA (1998) (9)
- Transferability test of EPEN/2-type potential functions based on quantum-chemical interaction energies (QPEN) (1984) (9)
- Elucidating Surface Structure with Action Spectroscopy (2020) (9)
- Classical and quantum mechanical rainbow-scattering of fast He atoms from a KCl(0 0 1) surface (2011) (9)
- Predicting adsorption selectivities from pure gas isotherms for gas mixtures in metal–organic frameworks† (2019) (8)
- Interaction of CO with Electron-Rich Defects on MgO(100) (2013) (8)
- Untersuchungen der spektroskopischen und elektrochemischen Eigenschaften 9,10 -arylsubstituierter Anthracene. II. Diskussion des elektrochemischen und sterischen Verhaltens (1973) (8)
- Characterization of Phonon Vibrations of Silica Bilayer Films (2019) (8)
- Charge-transfer-Anregungsenergien von Tetracyanäthylen-Molekülkomplexen phenylsubstituierter Äthylene und substituierter trans-Stilbene†‡ (1976) (8)
- 29-P-17-Zirconia nanoparticles in ordered mesoporous material SBA-15 (2001) (8)
- Opening of 3-membered rings to 4π-electron systems : State correlation diagrams including excited states (1979) (8)
- Relative Stability of ᗒAl—O—Al ᗕ Linkages in Zeolites. A Nonempirical Molecular Orbital Study (1982) (8)
- Gas‐Phase Vanadium Oxide Anions: Structure and Detachment Energies from Density Functional Calculations. (2001) (8)
- Chemically Accurate Vibrational Free Energies of Adsorption from Density Functional Theory Molecular Dynamics: Alkanes in Zeolites (2021) (7)
- Structure and reactivity of V(2)O(5): bulk solid, nanosized clusters, species supported on silica and alumina, cluster cations and anions. (2004) (7)
- The beryllium atom—water molecule interaction A many-body perturbation theory study (1990) (7)
- Proton Transfer in Zeolites (2007) (7)
- Biological response as a function of conformation, chirality, and electronic characteristics: A catecholamine study (1980) (7)
- Sydnon-äthylene. III. Chemische Reaktionen elektronisch angeregter 4-Styryl-sydnone (1978) (7)
- Local hydroxyl adsorption geometry on TiO2(110) (2011) (7)
- Theoretical interpretation of 29Si NMR chemical shifts of aluminosilicates: Part 2. The SiOT (TSi or Al) bond angle dependence☆ (1989) (7)
- Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal–Organic Frameworks (2020) (7)
- Ab Initio Studies on Zeolites and Related Catalysts (1992) (7)
- Das tert‐Butylkation in H‐Zeolithen: Deprotonierung zu Isobuten und Umwandlung in Oberflächenalkoxide (2010) (7)
- Catalytically Active Vanadia Species on Silica: Effect of Oxygen and Water (2014) (6)
- Synthese und Struktur eines ultradünnen Alumosilicatfilms (2006) (6)
- Local Structure and Bonding in Zeolites by Means of Quantum Chemical Ab Initio Calculations: Metal Cations, Metal Atoms and Framework Modification (1984) (6)
- Dimerization of Linear Butenes and Pentenes in an Acidic Zeolite (H‐MFI) (2020) (6)
- Study of toxoplasmosis in Vietnam. (1959) (6)
- Isomerization and Selective Hydrogenation of Propyne: Screening of Metal-Organic Frameworks Modified by Atomic Layer Deposition. (2020) (6)
- Formaldehydbildung auf den Vanadiumoxidoberflächen V2O3(0001) und V2O5(001): Wie bildet sich der stabile Methoxy-Zwischenzustand? (2009) (6)
- Erratum: Atomic structure of a thin silica film on a Mo(112) substrate: A combined experimental and theoretical study [Phys. Rev. B 73, 165414 (2006)] (2006) (6)
- Ab initio calculation of nuclear motion corrections to the geometries of water, methanol and silanol (1991) (6)
- Correction to “Periodic Density Functional Theory Study of VOn Species Supported on the CeO2(111) Surface” (2012) (6)
- Zwischen existentieller Sinnerfüllung und Burnout: eine empirische Studie aus existenzanalytischer Perspektive (2006) (5)
- Ab initio molecular dynamics simulations of the Li4F4 cluster (1995) (5)
- Reaction dynamics of metal/oxide catalysts: Methanol oxidation at vanadium oxide films on Rh(1 1 1) from UHV to 10−2 mbar (2020) (5)
- Erratum: Titration of Ce^{3+} Ions in the CeO_{2}(111) Surface by Au Adatoms [Phys. Rev. Lett. 111, 206101 (2013)]. (2015) (5)
- Elektronenstruktur konjugierter Sulfone SCF‐π‐Elektronenberechnungen mit expliziter Berücksichtigung der d‐Orbitale (1979) (5)
- Thermochemistry of FeOmHnz Species: Assessment of Some DFT Functionals. (2020) (5)
- Imaging of individual adatoms on oxide surfaces by dynamic force microscopy (2010) (5)
- Restricted Hartree-Fock-Berechnungen von open-shell-Systemen mittels halbempirischer MO-LCAO-SCF-Verfahren (1974) (5)
- Struktur und Reaktivität der Al-O(H)-Al-Einheiten in Siloxidgerüstverbindungen - Modellstudien in Lösung und in Isolation (2019) (5)
- Chapter 5 – Nanoporous materials for optical applications (2001) (5)
- Interaction of Water with Broensted Acidic Sites of Zeolite Catalysts. Ab Initio Study of 1:1 and 2:1 Surface Complexes. (1996) (4)
- Valence and Structure Isomerism of Al2FeO4+: Synergy of Spectroscopy and Quantum Chemistry. (2020) (4)
- Harmonic Force Constants of the H3Si—O⊖—AlH3 Anion- A Model of Si—O—Al= Bonds in Aluminosilicates (1989) (4)
- Geminal Hydroxyls on Silica Surfaces and Their Role in Water Adsorption (1985) (4)
- The Surface Structure of Sulfated Zirconia: Periodic ab initio Study of Sulfuric Acid Adsorbed on ZrO2(101) and ZrO2(001). (1999) (4)
- Environmental Effects on Vibrational Proton Dynamics in H5O2+: DFT Study on Crystalline H5O2+ClO4- (2005) (4)
- Designing new catalysts: synthesis of new active structures: general discussion. (2016) (4)
- Nonuniform temperature dependence of the reactivity of disordered VO(x)/kappa-Al2O3(001) surfaces: a density functional theory based Monte Carlo study. (2008) (4)
- Quantum Chemical Studies of Zeolite Acidity (1989) (4)
- Effective semi-empirical excited state calculations using morokuma's EHP method (1978) (4)
- Erratum: Mass-selective vibrational spectroscopy of vanadium oxide cluster ions (2008) (4)
- Rare Earth Oxide Coating of the Walls of SBA‐15. (2002) (4)
- Water in Interaction with Acid Sites in H‐ZSM‐5 Zeolite Does Not Form Hydroxonium Ions. A Comparison between Neutron Scattering Results and ab Initio Calculations. (1997) (4)
- Zufriedenheit mit Existenzanalyse: Ergebnisse einer katamnestischen Feldstudie zur Patientenbeurteilungvon existenzanalytisch-logotherapeutischer Psychotherapie (2000) (4)
- Adsorption of CH4 on the Pt(111) surface: Random phase approximation compared to density functional theory. (2021) (3)
- Zeolites: Applications of Computational Methods (2002) (3)
- The H2OMg van der waals complex — a theoretical study (1987) (3)
- Elektronenspektren der open-shell-Systeme (1974) (3)
- Aluminum siting in the framework of silicon rich zeolites. A ZSM-5 study (2008) (3)
- Zeolite computer graphics (1992) (3)
- Zur Bedeutung der Diagnostik in der klientenzentrierten Psychotherapie (1997) (3)
- Sydnon‐äthylene. II. Elektronische Wechselwirkungen in 4‐Styryl‐sydnonen (1978) (3)
- Open Source für die Softwareentwicklung (2004) (3)
- Ab Initio Simulation of Cu-Species in Zeolites: Siting, Coordination, UV-Vis Spectra and Reactivity (2001) (3)
- Modifiziertes PPP-Verfahren zur Berechnung schwacher molekülkomplexe. Einfluss der struktur auf die UV-Spektren von TCNE-Komplexen phenylsubstituierter Äthylene (1976) (3)
- Heterogeneity of Broensted Acidic Sites in Faujasite Type Zeolites Due to Aluminum Content and Framework Structure. (1998) (3)
- Rigid Body Approximation for the Anharmonic Description of Molecule-Surface Vibrations. (2022) (3)
- Computer Simulation of Benzene in Silicalite-1. Low-Coverage Sorbate Structures and Diffusion Barriers (1990) (2)
- Relative stability of alkoxides and carbocations in zeolites. QM/MM embedding and QM calculations applying periodic boundary conditions (2002) (2)
- Initial stages of CO 2 adsorption on CaO : a combined experimental and computational study † (2017) (2)
- Catalyst design from theory to practice: general discussion. (2016) (2)
- Gas‐Phase Mechanism of O.−/Ni2+‐Mediated Methane Conversion to Formaldehyde (2022) (2)
- The Chemical Nature of Ti4O10-: Vibrational Predissociation Spectroscopy Combined with Global Structure Optimization. (2021) (2)
- Electronic States of Fe2S-/0/+ (2003) (2)
- Structure and Reactivity of Solid Catalysts : Quantum Chemical Approach (2007) (2)
- PROTON TRANSFER FROM ACIDIC SITES TO WATER, METHANOL AND AMMONIA. A COMPARATIVE AB INITIO STUDY (1993) (2)
- Bridging model and real catalysts: general discussion. (2016) (2)
- Ansätze zur empirischen Forschung in der Klientenzentrierten Psychotherapie in Österreich (2014) (2)
- Dual-Site Model for Ab Initio Calculations of Gibbs Free Energies and Enthalpies of Adsorption: Methane in Zeolite Mobile Five (H-MFI). (2022) (2)
- Bindung, soziales Netzwerk und soziale Unterstützung bei Jugendlichen (2007) (2)
- Organische Schadstoffe in der Sielhaut : Sorptionsverhalten, Einflussgrössen und Entwicklung einer praktikablen Anaylsemethode : Sielhautkataster der Stadt Zürich (1995) (2)
- Transition metal atom-water complexes: A quantum chemical study including electron correlation (1987) (2)
- Kritische Anmerkungen zur Entwicklung der Gesamtschule in Österreich (1980) (2)
- Structure and Thermochemistry of Fe2S2‐/0/+ Gas Phase Clusters and Their Fragments. B3LYP Calculations. (2002) (2)
- Charge‐transfer‐Anregungsenergien von TCNE‐Molekül‐komplexen arylsubstituierter Ethylene) (2010) (2)
- SITING OF AL AND BRIDGING HYDROXYL GROUPS IN ZEOLITE CATALYSTS. COMPUTER SIMULATIONS OF THEIR STRUCTURE, VIBRATIONAL SPECTRA AND ACIDITY (1993) (1)
- Charge‐transfer‐Anregungsenergien von TCNE‐ und TCNQ‐Komplexen und Ionisierungspotentiale substituierter Anthracene (2010) (1)
- Correction to Introduction: Surface Chemistry of Oxides (2013) (1)
- Vanadium Oxides on Aluminum Oxide Supports . 2 . Structure , Vibrational Properties , and Reducibility of V 2 O 5 Clusters on rAl 2 O 3 ( 0001 ) (2005) (1)
- MO-Berechnungen an substituierten Sydnonen. III. Quantenchemische Charakterisierung UV-spektroskopisch beobachteter angeregter Zustände von Sydnonazomethinen (1977) (1)
- Kinetic study of the reaction of vanadium and vanadium – titanium oxide cluster anions with SO 2 (2012) (1)
- Inside Cover: Gas‐Phase Vibrational Spectroscopy of the Aluminum Oxide Anions (Al2O3)1–6AlO2− (ChemPhysChem 8/2017) (2017) (1)
- Auswirkungen des Einsatzes hybrider Methoden auf die Projektsteuerung (2018) (1)
- A Computational Study of the Translational Motion of Protons in Zeolite H-ZSM-5 (2000) (1)
- Quantenchemische Berechnung thermodynamischer Kriterien für Elektronentransferreaktionen zwischen π‐Elektronen‐systemen mit Beteiligung angeregter Zustände (1974) (1)
- Die Wirksamkeit von Existenzanalyse und Logotherapie: Retrospektive Beurteilungen (2013) (1)
- Das forschende Vorgehen in Supervisionsprozessen (2013) (1)
- MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting (2023) (1)
- An overview of recent scientific progress in the Catalysis and Sorption project (1993) (1)
- Stability of Hydride Anions in Reduced Ceria Studied by Density Functional Theory (2019) (1)
- Publisher's Note: Stability of reducedV2O5(001)surfaces [Phys. Rev. B70, 045422 (2004)] (2004) (1)
- Structure and Reactivity of Zeolite Catalysts: Atomistic Modeling Using ab initio Techniques (1995) (1)
- Kooperative Bildung einer langreichweitig geordneten Wasserschicht auf der Fe3O4(111)‐Oberfläche (2018) (1)
- Zur Geschichte und Tradition der Supervision in Österreich (1997) (1)
- Basizität von Disiloxan: Nichtempirische Berechnung der Protonierungsenergie (2010) (1)
- π‐Elektronenberechnungen an substituierten Sydnonen (2010) (1)
- Überlappungspopulation als Reaktivitätsmaß: Photozyklisierung von azaanalogen Stilbenen (1976) (0)
- SPEKTROSKOPISCHE UND ELEKTROCHEMISCHE EIGENSCHAFTEN 9,10‐ARYLSUBSTITUIERTER ANTHRACENE 2. MITT. DISKUSSION DES ELEKTROCHEMISCHEN UND STERISCHEN VERHALTENS (1973) (0)
- Harmonic Force Constants of the H3Si-O--AlH3 Anion. A Model of Si -O-Al Bonds in Aluminosilicates. (1989) (0)
- Computersimulationsmethoden in der Physikalischen Chemie: große Moleküle, Flüssigkeiten, Festkörper (2001) (0)
- Back Cover: Adsorption, Activation, and Dissociation of Oxygen on Doped Oxides (Angew. Chem. Int. Ed. 43/2013) (2013) (0)
- Ein Beitrag zur Entwicklung klientenzenrierter Psychotherapie: Aufgezeigt am Versuch einer Analyse theoretischer Auseinandersetzungen in der ÖGWG-Zeitschrift 'Personzentriert' von 1979 -1997 (1997) (0)
- Curriculum Vitae of Joachim Sauer (2019) (0)
- Architekturzentrierte agile Anwendungsentwicklung in global verteilten Projekten (2010) (0)
- Burnout bei PsychotherapeutInnen: Eine Studie bei Klientenzentrierten PsychotherapeutInnen in Österreich (2004) (0)
- CNDO — Del Bene-Jaffé-Berechnung elektronischer Eigenschaften des 3-Methylsydnons (1974) (0)
- Bindung, Aktivierung und Dissoziation von Sauerstoff an dotierten Oxiden (2013) (0)
- Die supervisorische Forschungskompetenz (2017) (0)
- Isomers of weak π-π-complexes predicted by CT energy calculations. TCNE complexes with stilbene and analogs (1978) (0)
- Electromagnetic operable pressure modulator (1986) (0)
- UHF- und RHF-CI-Spindichteberechnungen in PPP-Näherung an größeren π-Elektronensystemen (1975) (0)
- Keine Angst vor Fehlschlägen – Erkenntnisse aus einer Umfrage zum Scheitern von Data-Science-Projekten (2021) (0)
- Versuch einer suchtpräventiven Peer-Education bei Mädchen: Eine Evaluationsstudie (2001) (0)
- Wechselwirkung von Ethen mit Na+‐Ionen in der Gasphase und in Zeolithen: Ab‐initio‐Berechnung des Schwingungsspektrums (2010) (0)
- Praxis (2022) (0)
- RED. AROMATISCHER NITRO- UND NITROSOVERBINDUNGEN MIT DREIWERTIGEN PHOSPHORVERBINDUNGEN (1970) (0)
- Ab initio study of the interaction of methanol with Brønsted acid sites of zeolites (1995) (0)
- Reduction of the (001) surface of gamma-V2O5 compared to alpha-V2O5. (2005) (0)
- Infrared photodissociation spectroscopy of (Al2O3)2-5FeO+: influence of Fe-substitution on small alumina clusters. (2022) (0)
- Glücklicher aussehen dank KI (2021) (0)
- A density functional theory based Monte Carlo study of the reactivity of disordered VOx/κ‐Al2O3 (001) surfaces (2009) (0)
- Supervision in Österreich - erste Bestandsaufnahme und weiterführende Überlegungen (2000) (0)
- B-Typ natriuretische Peptide: Biomarker für Herzinsuffizienz (2021) (0)
- CNDO/2‐Berechnungen zum Einfluß von Wassermolekülen auf die 13C‐NMR‐chemischen Verschiebungen einfacher Merocyanine (2010) (0)
- Anwendungbereich der SCF‐Störungsmethode nach McWeeny zur Berechnung zwischenmolekularer Wechselwirkungsenergien (1976) (0)
- Qualitätssicherung der Analytik von Wachstumshormon und Insulin-Like Growth Factor I bei Erkrankungen der somatotropen Achse (2015) (0)
- MO-BERECHNUNGEN AN SUBSTITUIERTEN SYDNONEN 1. MITT. PI-ELEKTRONENBERECHNUNGEN AN SUBSTITUIERTEN SYDNONEN (1974) (0)
- Charge Differences Between Silicon Atoms in Aluminosilicates and Their Relation to29Si NMR Chemical Shifts. A Quantum-Chemical Study. (1986) (0)
- Elektronenspektren der oven-shell-Svsteme (1977) (0)
- EPR- und UV-spektroskopische Untersuchungen zur Elektronenstruktur von Cu(II)- und VO(II)-Phenacylpyridin- Komplexen (1978) (0)
- SPEKTROSKOPISCHE UND ELEKTROCHEMISCHE EIGENSCHAFTEN 9,10-ARYLSUBSTITUIERTER ANTHRACENE 3. MITT. ELEKTRONENSPEKTREN DER OPEN-SHELL-SYSTEME (1974) (0)
- Report on the Workshop CATALYSIS FROM FIRST PRINCIPLES (2009) (0)
- Methanol Adsorption on V 2 O 3 ( 0001 ) (2011) (0)
- Inside Cover: Trapping Aluminum Hydroxide Clusters with Trisilanols during Speciation in Aluminum(III)–Water Systems: Reproducible, Large Scale Access to Molecular Aluminate Models (Angew. Chem. Int. Ed. 40/2016) (2016) (0)
- The role of dispersion interactions in the formation of near-surface oxygen defects in CeO$_2$(111): Comparing DFT$+U$ with HF/DFT hybrid functionals using plane-waves as a basis set (2012) (0)
- Computational Methods for Host–Guest Interactions (2005) (0)
- Ab Initio Calculation of the Structures and Properties of Molecules. Von C. E. Dykstra. Elsevier, Amsterdam 1988. X, 275 S., geb. HFl. 210.00.–ISBN 0‐444‐43013‐X (1990) (0)
- Structure, dynamics and reactivity of molecules, clusters, and solids (2003) (0)
- COMPUTATIONAL CATALYSIS: RIGOR AND RELEVANCE (2018) (0)
- 2013 Surface Chemistry of Oxides Editorial Introduction: Surface Chemistry of Oxides (2013) (0)
- ELECTRONIC STRUCTURE OF CONJUGATED SULFONES. SCF-Π-ELECTRON CALCULATIONS EXPLICITLY TAKING INTO ACCOUNT D ORBITALS (1979) (0)
- Students, Postdoctoral Associates, and Collaborators of Joachim Sauer (2019) (0)
- Acid-Base Catalyzed Activation of n-Alkanes: Isomerization of n-Butane (2006) (0)
- Before the Fall of the Wall (2000) (0)
- Exploring the GW Ground State-the Self-Consistent GW Approach Applied to Molecules (2014) (0)
- Advances in catalytic reactivity and specific mechanisms of nanostructured catalysts—Memorial issue in honor of François Gault (2018) (0)
- Activation of O 2 , CO and CH 4 on Defective MgO Surfaces (2013) (0)
- Sites and Mechanisms for Methane Activation on MgO Surfaces – Doped and Undoped (2015) (0)
- EVALUATION OF THE SPECTRA OF ORGANIC Π,Π-MOLECULAR COMPLEXES. IV. CHARGE-TRANSFER ENERGIES OF MOLECULAR COMPLEXES OF TETRACYANOETHYLENE WITH PHENYL-SUBSTITUTED ETHYLENES AND SUBSTITUTED TRANS-STILBENES (1976) (0)
- THEORETICAL STUDIES OF vdW COMPLEXES AT SURFACE SITES IN COMPARISON WITH EXPERIMENT (1994) (0)
- 15-O-01 - Proton jumps in dehydrated acidic zeolite catalysts. Rate predictions based on ab-initio calculations (2001) (0)
- A Nonempirical Molecular Orbital Study (0)
- Ab Initio Molecular Dynamics Simulation of H 5 O 2 + and H 7 O 3 + Gas Phase Clusters Based on Density Functional Theory (2007) (0)
- Molecular Dynamics with Chemical Accuracy─Alkane Adsorption in Acidic Zeolites (2023) (0)
- Ab Initio Studies on Molecular Models of Zeolitic Catalysts (2010) (0)
- Publications of Joachim Sauer (2019) (0)
- Density Functional Studies of Host–Guest Interactions in Sodalites (2005) (0)
- Quantumchemical Perturbation Expansion for the Estimation of the Reaction Path in Radical-radical Reactions (1978) (0)
- Concentration of point defects at metal-oxide surfaces: case study of MgO (100) (2013) (0)
- Der zerrissene Osten und die gelungene Wiedervereinigung (2011) (0)
- Plasma Functionalization of Silica Bilayer Polymorphs (2022) (0)
- Bond Dissociation Energies and Structures of CuNO+ and Cu(NO)2+. (2003) (0)
- Coordination of Cu+ and Cu2+ Ions in ZSM‐5 in the Vicinity of Two Framework Al Atoms. (2001) (0)
- Interactions of open-shell systems, RHF molecular potential equations (1977) (0)
- A themed collection in memory of Petr Nachtigall (2023) (0)
- Chemisorption of alkenes in H-FAU: description of the alkoxide bond using a combined QM/MM approach (2006) (0)
- Autobiography of Joachim Sauer (2019) (0)
- Ions in the CeO 2 ð 111 Þ Surface by Au Adatoms (2013) (0)
- Advances in ab initio modeling of zeolite catalysts : from active site models to fully periodic structures (1997) (0)
- The interplay of active site reactivity and cavity shape in zeolite catalysis (1998) (0)
- 3 Structure and Reactivity of Solid Catalysts — Quantum Chemical Approach (0)
- Local geometry of AlO4− and SiO4 tetrahedra in the silicone rich chabazite. A combined high resolution NMR and QM/MM study (2008) (0)
- Electronic spectroscopy of intermediates involved in the conversion of methane to methanol by FeO (2014) (0)
- Chapter 25:Zeolite Modelling: Active Sites in Different Framework Structures and in Different Crystallographic Positions (2007) (0)
- Structure and reactivity of two-dimensional silica and zeolites (2019) (0)
- Computer simulation methods in physical chemistry: large molecules, fluids and solids (2001) (0)
- Book Review: Ab Initio Calculation of the Structures and Properties of Molecules. By C. E. Dykstra (1989) (0)
- Oberflächenkomplexe und Gasphasencluster mit Wasserstoffbrückenbindungen : Ab initio-Resultate (1993) (0)
- Risikobewertung der Gabe von niedermolekularem Heparin zur Thromboseprophylaxe in einer allgemein- und viszeralchirurgischen Klinik (2019) (0)
- Management von Digitalisieungsprojekten - eine Bestandsaufnahme (2018) (0)
- Synthesis, characterization and application of nanostructured vanadia model catalysts for partial oxidation reactions (2007) (0)
- Foreword (2021) (0)
- St. Annen, ein spätmittelalterlicher Wallfahrtsort bei Bad Münder, Ldkr. Hameln-Pyrmont: Nach den historischen Nachrichten und archäologischen Ausgrabungen (2003) (0)
- Zur Bedeutsamkeit von psychotherapeutischer Forschung in der ÖGWG (2016) (0)
- Cover Picture: Silicon Meets Cyclotron: Muon Spin Resonance of Organosilicon Radicals / The Pentamethylcyclopentadienylsilicon(II) Cation: Synthesis, Characterization, and Reactivity / Enantioselective Construction of Quaternary Stereogenic Carbon Atoms b (2014) (0)
- Importance of Space-Charge effects for the Concentration of Defects at Metal-Oxide Surfaces (2014) (0)
- Ab initio derived shell model potential for modelling of zeolites (1995) (0)
This paper list is powered by the following services:
Other Resources About Joachim Sauer
What Schools Are Affiliated With Joachim Sauer?
Joachim Sauer is affiliated with the following schools:
