Notker Rösch
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Computer Science Mathematics
Notker Rösch's Degrees
- PhD Computer Science ETH Zurich
- Masters Mathematics University of Zurich
- Bachelors Physics University of Basel
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(Suggest an Edit or Addition)Notker Rösch's Published Works
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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
- Acetylene cyclotrimerization on supported size-selected Pd-n clusters (1 <= n <= 30): one atom is enough! (2000) (343)
- From clusters to bulk: A relativistic density functional investigation on a series of gold clusters Aun, n=6,…,147 (1997) (288)
- Fragment charge difference method for estimating donor-acceptor electronic coupling: Application to DNA π-stacks (2002) (237)
- CO Adsorption on Pd Nanoparticles: Density Functional and Vibrational Spectroscopy Studies (2003) (231)
- The Gaussian-Type Orbitals Density-Functional Approach to Finite Systems (1990) (226)
- Systematic Density Functional Study of the Adsorption of Transition Metal Atoms on the MgO(001) Surface (1997) (211)
- Electronic Coupling for Charge Transfer and Transport in DNA (2000) (184)
- Electronic coupling between Watson–Crick pairs for hole transfer and transport in desoxyribonucleic acid (2001) (171)
- A scalar-relativistic extension of the linear combination of Gaussian-type orbitals local density functional method: application to AuH, AuCl and Au2 (1992) (141)
- On the use of overllapping spheres in the SCF Xα scattered-wave method (1973) (139)
- Adsorption of transition metal atoms on oxygen vacancies and regular sites of the MgO(001) surface (1999) (139)
- A transparent interpretation of the relativistic contribution to the N.M.R. ‘heavy atom chemical shift’ (1987) (139)
- Supported nickel and copper clusters on MgO(100): A first‐principles calculation on the metal/oxide interface (1996) (138)
- Comment on “Concerning the applicability of density functional methods to atomic and molecular negative ions” [J. Chem. Phys. 105, 862 (1996)] (1997) (136)
- Size dependence of the adsorption energy of CO on metal nanoparticles: a DFT search for the minimum value. (2012) (135)
- Density functional study of small molecules and transition-metal carbonyls using revised PBE functionals (1999) (133)
- Site preference of CO chemisorbed on Pt(1 1 1) from density functional calculations (2003) (133)
- Superexchange Mediated Charge Hopping in DNA (2002) (132)
- Metal nanoparticles as models of single crystal surfaces and supported catalysts: Density functional study of size effects for CO/Pd(111) (2002) (124)
- CH3O decomposition on PdZn(111), Pd(111), and Cu(111). A theoretical study. (2004) (120)
- Adhesion energy of Cu atoms on the MgO(001) surface (1999) (116)
- Olefin epoxidation with inorganic peroxides. Solutions to four long-standing controversies on the mechanism of oxygen transfer. (2004) (115)
- Model for the effects of a condensed phase on the infrared spectra of hydrogen-bonded systems (1974) (113)
- Energetics of hole transfer in DNA (2000) (111)
- An efficient method for calculating molecular excitation energies by time-dependent density-functional theory (2000) (108)
- The average bond length in Pd clusters Pdn, n=4–309: A density-functional case study on the scaling of cluster properties (2001) (102)
- On C−C Coupling by Carbene-Stabilized Palladium Catalysts: A Density Functional Study of the Heck Reaction (1998) (101)
- Density- and density-matrix-based coupled Kohn–Sham methods for dynamic polarizabilities and excitation energies of molecules (1999) (101)
- Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001) (2001) (101)
- Surface structure and stability of PdZn and PtZn alloys: Density-functional slab model studies (2003) (98)
- Hydrodeoxygenation of Guaiacol over Ru(0001): A DFT Study (2014) (96)
- Trigonal-Bipyramidal Lewis Base Adducts of Methyltrioxorhenium(VII) and Their Bisperoxo Congeners: Characterization, Application in Catalytic Epoxidation, and Density Functional Mechanistic Study (1999) (93)
- Electronic structure of benzene adsorbed on single-domain Si(001)-(2×1): A combined experimental and theoretical study (1998) (91)
- Environmental fluctuations facilitate electron-hole transfer from guanine to adenine in DNA pi stacks. (2004) (89)
- SCF-Xα-SW model calculations for metal clusters of nickel, copper, and silver and for the oxygen chemisorption on these metals (1976) (89)
- Density functional based structure optimization for molecules containing heavy elements: analytical energy gradients for the Douglas-Kroll-Hess scalar relativistic approach to the LCGTO-DF method (1996) (88)
- Quantum chemical modeling of structure and absorption spectra of the chromophore in green fluorescent proteins (1998) (87)
- Oxidation of supported rhodium clusters by support hydroxy groups. (2003) (86)
- Density functional study of Pd nanoparticles with subsurface impurities of light element atoms (2004) (83)
- Electronic properties of thin Zn layers on Pd(1 1 1) during growth and alloying (2006) (83)
- Comparative theoretical study of formaldehyde decomposition on PdZn, Cu, and Pd surfaces. (2006) (83)
- Size-Dependence of Adsorption Properties of Metal Nanoparticles: A Density Functional Study on Palladium Nanoclusters (2008) (82)
- Structure and Bonding of a Site-Isolated Transition Metal Complex: Rhodium Dicarbonyl in Highly Dealuminated Zeolite Y (2000) (81)
- Density functional model studies of uranyl adsorption on (001) surfaces of kaolinite. (2008) (80)
- Charge transfer in DNA. Sensitivity of electronic couplings to conformational changes (2001) (79)
- Optical absorption spectrum of gold atoms deposited on SiO(2) from cavity ringdown spectroscopy. (2005) (78)
- Particle-size dependent heats of adsorption of CO on supported Pd nanoparticles as measured with a single-crystal microcalorimeter (2010) (78)
- Adsorption and reaction of methanol on supported palladium catalysts: microscopic-level studies from ultrahigh vacuum to ambient pressure conditions. (2007) (77)
- Structure and rotation barriers for ground and excited states of the isolated chromophore of the green fluorescent protein (1998) (77)
- Microscopic models of PdZn alloy catalysts: structure and reactivity in methanol decomposition. (2007) (76)
- Adsorption of d-metal atoms on the regular MgO(001) surface: Density functional study of cluster models embedded in an elastic polarizable environment (2004) (74)
- CO Interaction with Alkali Metal Cations in Zeolites: A Density Functional Model Cluster Study (1997) (74)
- Ethylidyne Formation from Ethylene over Pt(111): A Mechanistic Study from First-Principle Calculations (2010) (74)
- Variational fitting methods for electronic structure calculations (2010) (74)
- N2 and CO molecules as probes of zeolite acidity: an infrared spectroscopy and density functional investigation (1995) (74)
- Estimate of the Reorganization Energy for Charge Transfer in DNA (2003) (73)
- Charge separation and covalent bonding in metal oxide surfaces: A local density functional study on the MgO(001) surface (1994) (72)
- Adsorption of Pd atoms and Pd4 clusters on the MgO(001) surface: a density functional study (1997) (71)
- A two-component variant of the Douglas–Kroll relativistic linear combination of Gaussian-type orbitals density-functional method: Spin–orbit effects in atoms and diatomics (2001) (70)
- Time-reversal symmetry, Kramers' degeneracy and the algebraic eigenvalue problem (1983) (69)
- Single d-metal atoms on F(s) and F(s+) defects of MgO(001): a theoretical study across the periodic table. (2005) (69)
- AM1/d Parameters for Molybdenum (2000) (69)
- How the C-O bond breaks during methanol decomposition on nanocrystallites of palladium catalysts. (2008) (69)
- Intermediate neglect of differential overlap spectroscopic studies on lanthanide complexes (1992) (68)
- PROTONATION EFFECTS ON THE CHROMOPHORE OF GREEN FLUORESCENT PROTEIN. QUANTUM CHEMICAL STUDY OF THE ABSORPTION SPECTRUM (1997) (68)
- Pd and Ag dimers and tetramers adsorbed at the MgO(001) surface: a density functional study (1999) (68)
- An intermediate neglect of differential overlap (INDO) technique for lanthanide complexes: studies on lanthanide halides (1987) (67)
- CO bonding and vibrational modes on a perfect MgO(001) surface: LCGTO-LDF model cluster investigation (1992) (66)
- Ethylene conversion to ethylidyne on Pd(111) and Pt(111): A first-principles-based kinetic Monte Carlo study (2012) (66)
- An SCF Xα scattered-wave calculation for ferrocene (1974) (66)
- Density functional study of M4 clusters (M=Cu, Ag, Ni, Pd) deposited on the regular MgO(001) surface (1999) (64)
- Relativistic effects in the electronic structure of the monoxides and monocarbonyls of Ni, Pd, and Pt: Local and gradient‐corrected density functional calculations (1995) (62)
- Elastic Polarizable Environment Cluster Embedding Approach for Covalent Oxides and Zeolites Based on a Density Functional Method (2003) (61)
- Electronic structure of main-group-element-centered octahedral gold clusters (1991) (61)
- Adsorption of CO molecules on a MgO(001) surface. Model cluster density functional study employing a gradient-corrected potential (1995) (60)
- Density Functional Model Study of Uranyl Adsorption on the Solvated (001) Surface of Kaolinite (2010) (57)
- Density functional cluster description of ionic materials: Improved boundary conditions for MgO clusters with the help of cation model potentials (1997) (56)
- Aurophilicity as Concerted Effect: Relativistic MO Calculations on Carbon‐Centered Gold Clusters (1989) (54)
- Uranyl adsorption at (0 1 0) edge surfaces of kaolinite: A density functional study (2011) (54)
- Absorption spectra of the GFP chromophore in solution: comparison of theoretical and experimental results (2001) (54)
- Faujasite-Supported Ir4 Clusters: A Density Functional Model Study of Metal−Zeolite Interactions (1999) (53)
- FTIR Spectroscopic and Density Functional Model Cluster Studies of Methane Adsorption on MgO (1998) (53)
- The calculation of solvatochromic shifts: the n-π* transition of acetone (1992) (53)
- Bonding of Ethylene to Diatomic Nickel according to a Self-Consistent-Field, Xα, Scattered-Wave Model (1974) (52)
- Decomposition of ethylene on transition metal surfaces M(1 1 1). A comparative DFT study of model reactions for M = Pd, Pt, Rh, Ni (2011) (52)
- Olefin epoxidation by molybdenum and rhenium peroxo and hydroperoxo compounds: a density functional study of energetics and mechanisms. (2001) (52)
- Reverse Hydrogen Spillover onto Zeolite-Supported Metal Clusters: An Embedded Cluster Density Functional Study of Models M6 (M = Rh, Ir, or Au) (2007) (51)
- Comparative study of relativistic density functional methods applied to actinide species AcO22+ and AcF6 for Ac = U, Np (2002) (51)
- Computational Study of Model Pd−Zn Nanoclusters and Their Adsorption Complexes with CO Molecules (2004) (50)
- Adsorption of dimers and trimers of Cu, Ag, and Au on regular sites and oxygen vacancies of the MgO(001) surface: a density functional study using embedded cluster models (2006) (50)
- Bonding and vibration of CO molecules adsorbed on low-coordinated surface sites of MgO: a LCGTO-LDF cluster investigation (1993) (50)
- NaxAu and CsxAu bimetal clusters: Finite size analogs of sodium–gold and cesium–gold compounds (1996) (49)
- The Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory: Methodological Aspects and Applications to Metal Complexes and Clusters (1996) (49)
- Ethylene Conversion to Ethylidyne over Pd(111): Revisiting the Mechanism with First-Principles Calculations (2009) (48)
- Density Functional Studies of Alkali-Exchanged Zeolites: Basicity and Core-Level Shifts of Framework Oxygen Atoms (1999) (48)
- One-Dimensional Delocalized Adsorbate Bloch States on a Semiconductor Surface: C 2 H 4 /Si\(001\)-\(2×1\) (1998) (48)
- Effect of steps on the decomposition of CH3O at PdZn alloy surfaces. (2005) (47)
- Interaction of Methanol with Alkali Metal Exchanged Molecular Sieves. 2. Density Functional Study (2000) (47)
- Mechanism of Selective Hydrogenation of α,β-Unsaturated Aldehydes on Silver Catalysts: A Density Functional Study (2009) (47)
- A density functional study of uranyl monocarboxylates. (2006) (45)
- ACTIVITY OF PEROXO AND HYDROPEROXO COMPLEXES OF TIIV IN OLEFIN EPOXIDATION: A DENSITY FUNCTIONAL MODEL STUDY OF ENERGETICS AND MECHANISM (1999) (44)
- Theoretical study of segregation of Zn and Pd in Pd–Zn alloys (2004) (44)
- Modeling adsorption of the uranyl dication on the hydroxylated alpha-Al2O3(0001) surface in an aqueous medium. Density functional study. (2006) (44)
- Role of solvation in the reduction of the uranyl dication by water: a density functional study. (2004) (43)
- Reverse hydrogen spillover in supported subnanosize clusters of the metals of groups 8 to 11. A computational model study. (2005) (43)
- Unexpected Structural Preference for Aggregates with Metallophilic Ag- - -Au Contacts in (Trimethylphosphine)silver(I) and -gold(I) Phenylethynyl Complexes. An Experimental and Theoretical Study (2006) (43)
- Density Functional Study of N2 Activation by Molybdenum(III) Complexes. Unusually Strong Relativistic Effects in 4d Metal Compounds (1997) (43)
- Basis sets in the LCAO Xα method. On the use of bond-centered basis functions in second-row homonuclear diatomics (1985) (43)
- The electronic structure of ethylene on Ni(110): an experimental and theoretical study (1992) (43)
- Transformations of Ethylene on the Pd(111) Surface: A Density Functional Study (2010) (42)
- Olefin Epoxidation by Methyltrioxorhenium: A Density Functional Study on Energetics and Mechanisms. (1998) (42)
- Uranyl adsorption on solvated edge surfaces of pyrophyllite: a DFT model study. (2012) (42)
- On the evolution of cluster to bulk properties: a theoretical LCGTO-LDF study of free and coordinated Nin clusters (n=6-147) (1994) (42)
- Size-effects in the acetylene cyclotrimerization on supported size-selected Pdn clusters (1≤n≤30) (2000) (41)
- Modeling of supported metal clusters : a density functional study of CO chemisorption on Ni clusters deposited on alumina (1994) (41)
- Comparison of all sites for Ti substitution in zeolite TS-1 by an accurate embedded-cluster method. (2005) (41)
- Density Functional Studies of Alkali-Exchanged Zeolites. Cation Location at Six-Rings of Different Aluminum Content (1999) (41)
- Quantum chemical calculation of donor-acceptor coupling for charge transfer in DNA (2004) (41)
- Gold atoms and dimers on amorphous SiO(2): calculation of optical properties and cavity ringdown spectroscopy measurements. (2005) (41)
- Hydrogen Activation on Silver: A Computational Study on Surface and Subsurface Oxygen Species (2008) (40)
- Size dependence of bond length and binding energy in palladium and gold clusters (1997) (40)
- DFT Studies of Palladium Model Catalysts: Structure and Size Effects (2011) (40)
- Methylguanidinium borohydride: an ionic-liquid-based hydrogen-storage material. (2010) (40)
- Energetics of excess electron transfer in DNA (2001) (40)
- Relativistic density‐functional studies of naked and ligated gold clusters (1994) (39)
- Influence of Alkali and Alkaline Earth Cations on the Brønsted Acidity of Zeolites (2001) (39)
- Molecular photoionization cross sections by the Lobatto technique. I. Valence photoionization (1994) (39)
- The hydration of the uranyl dication: Incorporation of solvent effects in parallel density functional calculations with the program PARAGAUSS (2002) (39)
- Quantum Chemical Modeling of Electron Hole Transfer through π Stacks of Normal and Modified Pairs of Nucleobases (2002) (38)
- Comparison of non-relativistic and quasi-relativistic SCF-Xα scattered-wave calculations of uranocene, thorocene and cerocene (1984) (38)
- A computational study of H2 dissociation on silver surfaces: the effect of oxygen in the added row structure of Ag110. (2007) (38)
- On the gaussian-type orbitals approach to local density functional theory (1989) (38)
- Activation of hydrogen peroxide by ionic liquids: mechanistic studies and application in the epoxidation of olefins. (2013) (37)
- Density functional investigation of the geometric and electronic structure of ethylene adsorbed on Si(001) (1998) (37)
- Role of Surface Defects in the Activation of Supported Metals: A Quantum-Chemical Study of Acetylene Cyclotrimerization on Pd1/MgO (2000) (36)
- Acidic properties of [Al], [Ga] and [Fe] isomorphously substituted zeolites. Density functional model cluster study of the complexes with a probe CO molecule (1995) (36)
- Structural features of the NO/Ru(001) adsorption complexes: A linear combination of Gaussian‐type orbitals local density functional model cluster analysis of high‐resolution electron energy loss spectroscopy data (1994) (35)
- Bonding and vibrations of CO molecules adsorbed at transition metal impurity sites on the MgO (001) surface. A density functional model cluster study (1993) (35)
- Electronic structure and magnetic moments of Co4 and Ni4 clusters supported on the MgO(001) surface (2001) (35)
- Tuning the selectivity for ring-opening reactions of methylcyclopentane over Pt catalysts: A mechanistic study from first-principles calculations (2012) (34)
- The structure of LNA:DNA hybrids from molecular dynamics simulations: the effect of locked nucleotides. (2007) (34)
- Geometrical structure of benzene absorbed on Si(001) (1998) (34)
- The electron–electron interaction in the Douglas–Kroll–Hess approach to the Dirac–Kohn–Sham problem (2003) (34)
- COMMENT: Extracting convergent surface formation energies from slab calculations (1998) (34)
- Olefin epoxidation by mono and bisperoxo complexes of Mo(VI): a density functional model study (2000) (34)
- A Density Functional Study of Metal-Ligand Bonding in [(PR(3))(2)M](+) and [PR(3)MCl] (M = Ag, Au; R = H, Me) Complexes. (1997) (33)
- SCF-Xα scattered-wave MO study of thorocene and uranocene (1978) (33)
- Relativistic linear combination of Gaussian-type orbitals density functional method based on a two-component formalism with external field projectors (1990) (33)
- Density-functional model cluster studies of EPR g tensors of Fs+ centers on the surface of MgO. (2006) (33)
- The Lipophilically Wrapped Polyion Aggregate {[Ba6Li3O2]11+ [−OC(CH3)3]11(OC4H8)3}, a Face‐Sharing (Octahedron + Prismane) Ba6Li3O2 Polyhedron in a Hydrocarbon Ellipsoid: Preparation, Single Crystal Structure Analysis, and Density Functional Calculations (1995) (33)
- [2+3] Cycloaddition of ethylene to transition metal oxo compounds. analysis of density functional results by marcus theory. (2001) (33)
- A surface site as polydentate ligand of a metal complex: Density functional studies of rhenium subcarbonyls supported on magnesium oxide (1999) (33)
- Substrate Oxidation in the Active Site of Xanthine Oxidase and Related Enzymes. A Model Density Functional Study (1998) (32)
- Adsorption of Cu4, Ag4 and Au4 particles on the regular MgO(001) surface : A density functional study using embedded cluster models (2006) (32)
- Adsorption of Pd and Pt atoms on α-Al2O3(): density functional study of cluster models embedded in an elastic polarizable environment (2003) (32)
- Size-Dependence of the Adsorption Energy of CO on Pt Nanoparticles: Tracing Two Intersecting Trends by DFT Calculations (2017) (31)
- Adsorption of isolated Cu, Ni and Pd atoms on various sites of MgO(001): Density functional studies (1997) (31)
- A QUANTUM CHEMICAL STUDY OF PHOTOINDUCED DNA REPAIR : ON THE SPLITTING OF PYRIMIDINE MODEL DIMERS INITIATED BY ELECTRON TRANSFER (1996) (31)
- Ring-Opening Reactions of Methylcyclopentane over Metal Catalysts, M = Pt, Rh, Ir, and Pd: A Mechanistic Study from First-Principles Calculations (2013) (31)
- An intermediate neglect of differential overlap technique for actinide compounds (1994) (31)
- Decomposition of Ethanol Over Ru(0001): A DFT Study (2013) (31)
- Comment on “First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(001)” [Chem. Phys. Lett. 290 (1998) 255] (1999) (31)
- Ligand-free osmium clusters supported on MgO. A density functional study (2000) (30)
- Predicting adsorption enthalpies on silicalite and HZSM‐5: A benchmark study on DFT strategies addressing dispersion interactions (2014) (30)
- Quantum chemistry with the Douglas-Kroll-Hess approach to relativistic density functional theory: Efficient methods for molecules and materials (2004) (30)
- Adsorption of carbon on Pd clusters of nanometer size: a first-principles theoretical study. (2005) (30)
- Electrostatic solvent effects on the electronic structure of ground and excited states of molecules: Applications of a cavity model based upon a finite element method (1993) (30)
- The adsorption of acetylene on Ni(110): An experimental and theoretical study (1995) (30)
- Systematic DFT study of gas phase and solvated uranyl and neptunyl complexes [AnO2X4]n (An = U, Np; X = F, Cl, OH, n = -2; X = H2O, n = +2). (2006) (30)
- Effects of the Aluminum Content of a Zeolite Framework: A DFT/MM Hybrid Approach Based on Cluster Models Embedded in an Elastic Polarizable Environment. (2005) (29)
- Heterolytic dissociation and recombination of H2 over Zn,H-ZSM-5 zeolites—A density functional model study (2006) (29)
- On cluster embedding schemes based on orbital space partitioning (1997) (29)
- Effects of relativity on the NiCO, PdCO, and PtCO bonding mechanism: a constrained space orbital variation analysis of density functional results (1996) (29)
- CO adsorption on the (001) surface of MgO: a comparison of Hartree-Fock and local density functional results (1994) (29)
- Nucleation and growth of Ni clusters on regular sites and f centers on the MgO(001) surface (2003) (28)
- The cluster Ir4 and its interaction with a hydrogen impurity. A density functional study. (2005) (28)
- Methanol Carbonylation Catalyzed by the Anion of the Complex Dicarbonyldiiodorhodium(I). A Density Functional Study of the Catalytic Cycle (2001) (28)
- Pd3 and Pt3 species on the α-Al2O3(0001) surface: cluster models embedded in an elastic polarizable environment (2003) (28)
- A Novel Anionic Gold-Indium Cluster Compound: Synthesis and Molecular and Electronic Structure. (1997) (28)
- Modification of structural and chemisorption properties of small palladium clusters supported on the MgO(0 0 1) surface from density functional calculations (2000) (28)
- Uranyl adsorption at solvated edge surfaces of 2 : 1 smectites. A density functional study. (2015) (27)
- Ab Initio Study on the Structure and Splitting of the Uracil Dimer Anion Radical (1997) (27)
- Electronic structure and properties of nickel clusters: Ni6, Ni8, Ni19, and Ni44 (1992) (27)
- Reply to the Comment on: Relativistic linear combination of Gaussian‐type orbitals density functional method based on a two‐component formalism with external field projectors (1992) (27)
- Adsorption properties of Ni4 and Ni8 clusters supported on regular and defect sites of the MgO (001) surface (2002) (27)
- Small Platinum Clusters in Zeolites: A Density Functional Study of CO Adsorption on Electronically Modified Models (1999) (26)
- Bonding in endohedral metal-fullerene complexes : f-orbital covalency in Ce@C28 (1993) (26)
- Paramagnetism of high nuclearity metal cluster compounds as derived from local density functional calculations (1991) (25)
- Ethylidyne Formation from Ethylene over Pd(111): Alternative Routes from a Density Functional Study (2009) (25)
- Density functional study of methoxide decomposition on PdZn(100) (2004) (25)
- Arè endohedral metal(IV)C28 compounds hypervalent (1992) (25)
- Saturation of Small Supported Metal Clusters by Adsorbed Hydrogen. A Computational Study on Tetrahedral Models of Rh4, Ir4, and Pt4 (2010) (25)
- Density functional modeling of reverse hydrogen spillover on zeolite-supported tetrairidium clusters (2007) (25)
- A Density Functional Study of Trigold Oxonium Complexes and of Their Dimerization (1996) (24)
- Surface composition of materials used as catalysts for methanol steam reforming: a theoretical study. (2006) (24)
- A Critical Assessment of Density Functional Theory with Regard to Applications in Organometallic Chemistry (1999) (24)
- Theoretical study of carbon species on Pd(111): competition between migration of C atoms to the subsurface interlayer and formation of Cn clusters on the surface. (2009) (24)
- Density functional and infrared spectroscopy studies of bonding and vibrations of NH species adsorbed on the Ru(001) surface: a reassignment of the bending mode band (1996) (24)
- Steric Effects on Dinitrogen Cleavage by Three-Coordinate Molybdenum(III) Complexes: A Molecular Mechanics Study (1997) (24)
- The vibrational structure of benzene adsorbed on Si(001) (2000) (24)
- Allylic alcohol epoxidation by methyltrioxorhenium: a density functional study on the mechanism and the role of hydrogen bonding. (2001) (24)
- Conformation of the Flavin Adenine Dinucleotide Cofactor FAD in DNA-Photolyase: A Molecular Dynamics Study (1998) (23)
- Dinitrogen as probe molecule of alkali-exchanged zeolites : A density functional study (2000) (23)
- Linear response formalism for the Douglas–Kroll–Hess approach to the Dirac–Kohn–Sham problem: First‐ and second‐order nuclear displacement derivatives of the energy (2007) (23)
- Free and Zeolite-Supported Hexarhodium Clusters with Light Impurity Atoms (2004) (23)
- A new interpretation of the IR bands of supported Rh(I) monocarbonyl complexes. (2002) (23)
- A linear combination of Gaussian‐type orbitals (LCGTO) Xα study of ferrocene: The metal‐to‐ring distance and ionization potentials (1986) (23)
- Damped motion in a two-dimensional double well I. Proton tunneling in a hydrogen bond (1973) (23)
- Improving Upon String Methods for Transition State Discovery. (2012) (23)
- SCF-α Scattered wave model cluster calculations for the adsorption systems CO/Ni and N2/Ni (1982) (22)
- Extension of the Neglect of Diatomic Differential Overlap Method to Spectroscopy. NDDO-G Parametrization and Results for Organic Molecules (1999) (22)
- Modeling metal adsorption at amorphous silica: Gold atoms and dimers as example (2007) (22)
- Prediction of Alternative Structures of the Molybdenum Site in the Xanthine Oxidase-Related Aldehyde Oxido Reductase (1997) (22)
- First Hybrid Embedding Scheme for Polar Covalent Materials Using an Extended Border Region To Minimize Boundary Effects on the Quantum Region. (2007) (22)
- C-O bond scission of methoxide on Pd nanoparticles: a density functional study. (2006) (22)
- Structure of Pd/Au Alloy Nanoparticles from a Density Functional Theory-Based Embedded-Atom Potential (2013) (22)
- Adsorption of acrolein on single-crystal surfaces of silver: Density functional studies (2006) (22)
- Hydrogen adsorption on and spillover from Au- and Cu-supported Pt3 and Pd3 clusters: a density functional study. (2012) (22)
- Model density approach to the Kohn–Sham problem: Efficient extension of the density fitting technique (2005) (22)
- The Effect of Pyrimidine Bases on the Hole-Transfer Coupling in DNA† (2002) (21)
- Molecular photoionization cross sections by the Lobatto technique. II. core level photionization (1994) (21)
- Interaction of CO Molecules with Electron-Deficient Pt Atoms in Zeolites: A Density Functional Model Cluster Study (1996) (21)
- Water-Soluble Phosphines. 6.(1) Tailor-Made Syntheses of Chiral Secondary and Tertiary Phosphines with Sulfonated Aromatic Substituents: Structural and Quantum Chemical Studies. (1996) (21)
- Metal-free polymerization of phenylsilane: tris(pentafluorophenyl)borane-catalyzed synthesis of branched polysilanes at elevated temperatures. (2013) (21)
- Density functional embedded cluster study of Cu(4), Ag(4) and Au(4) species interacting with oxygen vacancies on the MgO(001) surface. (2007) (21)
- Transition metal clusters and supported species with metal–carbon bonds from first-principles quantum chemistry (2004) (21)
- Transition metals supported on oxides: density functional cluster studies of palladium deposition on MgO(001) (1999) (21)
- Cyanogen on Ni(110): an experimental and theoretical study (1992) (21)
- Scalable properties of metal clusters: a comparative study of modern exchange-correlation functionals. (2012) (21)
- Relativistic effects on geometry and electronic structure of small Pdn species (n=1, 2, 4) (1999) (21)
- Hybrid Density Functionals for Clusters of Late Transition Metals: Assessing Energetic and Structural Properties. (2014) (21)
- A spin-orbit interaction enhanced INDO/S-CI technique: applications to main group and transition metal heteronuclear diatomic molecules (1989) (20)
- Molecular photo cross sections with the LCGTO–Xα method using Stieltjes imaging (1990) (20)
- The moderately-large-embedded-cluster method for metal surfaces; a density-functional study of atomic adsorption (1994) (20)
- Atomic approximation to the projection on electronic states in the Douglas-Kroll-Hess approach to the relativistic Kohn-Sham method. (2008) (20)
- Representation of electronic wavefunctions by Lobatto shape functions: application to the photoionization cross section of H+2 (1992) (20)
- Binding of Pyrimidine Model Dimers to the Photolyase Enzyme: A Molecular Dynamics Study (1999) (20)
- Lateral Interaction between Adsorbates at Ionic Surfaces: Theoretical Investigation of the CO Vibrational Frequency Shift at MgO(001) (1992) (20)
- Density Functional Study of Hydrogen Adsorption on Tetrairidium Supported on Hydroxylated and Dehydroxylated Zeolite Surfaces (2007) (19)
- SCF-Xα scattered wave cluster study of molecularly adsorbed NO on Ni (1984) (19)
- Lewis Acidity and Reactivity of Transition Metal Oxo Complexes. A Comparative Density Functional Study of CH3ReO3, CH3TcO3, and Their Base Adducts (1997) (19)
- On the bonding in transition-metal compounds: A comparison of LDF and HF results for Ni(CO)4 (1985) (19)
- The electronic structure of UCl6: Photoelectron spectra and scattered wave Xα calculations (1979) (19)
- C-O cleavage of aromatic oxygenates over ruthenium catalysts. A computational study of reactions at step sites. (2015) (19)
- Thermochemistry of Oxygen Transfer between Rhenium and Phosphine Complexes. A Density Functional Study (1999) (19)
- On the coadsorption of CO and alkali atoms at transition metal surfaces: A LCGTO-LDF cluster study (1993) (19)
- MOLECULAR MAGNETIC QUANTUM DOTS IN MULTIVALENT METAL CLUSTER COMPOUNDS (1998) (19)
- Effect of solvent polarization on the reorganization energy of electron transfer from molecular dynamics simulations. (2008) (18)
- The DFT + U method in the linear combination of Gaussian-type orbitals framework: Role of 4f orbitals in the bonding of LuF3 (2009) (18)
- Uranyl monocarboxylates of aromatic acids: a density functional model study of uranyl humate complexation. (2009) (18)
- Monovalent Cation-Exchanged Natrolites and Their Behavior under Pressure. A Computational Study (2013) (18)
- Solvent reorganization energies in A-DNA, B-DNA, and rhodamine 6G-DNA complexes from molecular dynamics simulations with a polarizable force field. (2009) (18)
- Assessment of hybrid density functionals for the adsorption of carbon monoxide on platinum model clusters. (2015) (18)
- PH-Functional Phosphines with 1,1'-Biphenyl-2,2'-bis(methylene) and 1,1'-Binaphthyl-2,2'-bis(methylene) Backbones. (1998) (18)
- Theoretical study on the leaching of palladium in a CO atmosphere (2012) (18)
- Structure, stability, electronic and magnetic properties of Ni4 clusters containing impurity atoms. (2006) (17)
- Palladium-Catalyzed Hydroxycarbonylation of Pentenoic Acids. Computational and Experimental Studies on the Catalytic Selectivity (2017) (17)
- On the adsorption site of ethylene at the Ni(110) surface: A combined experimental and theoretical study involving the unoccupied band structure (1996) (17)
- Comparative density functional study of the complexes [UO2(CO3)3]4- and [(UO2)3(CO3)6]6- in aqueous solution. (2010) (17)
- Coadsorption of CO and H on Ni(110): evidence for a strong local COH interaction (1992) (17)
- Spin orbit interaction in the Douglas Kroll approach to relativistic density functional theory: the screened nuclear potential approximation for molecules (2003) (17)
- Electronic and Geometric Structure of Bimetallic Clusters: Density Functional Calculations on [M(4){Fe(CO)(4)}(4)](4-) (M = Cu, Ag, Au) and [Ag(13){Fe(CO)(4)}(8)](n)(-) (n = 0-5). (1996) (17)
- Quantum chemical modeling of uranyl adsorption on mineral surfaces (2010) (17)
- The adsorption of CO on {Ni}/{W(110) }: a joint experimental and theoretical study (1995) (17)
- On the electronic and geometric structure of bimetallic clusters : a comparison of the novel cluster Na6Pb to Na6Mg (1995) (16)
- Effect of Proton Transfer on the Anionic and Cationic Pathways of Pyrimidine Photodimer Cleavage. A Computational Study (1999) (16)
- Splitting of Cyclobutane-Type Uracil Dimer Cation Radicals. Hartree−Fock, MP2, and Density Functional Studies (1998) (16)
- Toward a Reliable Energetics of Adsorption at Solvated Mineral Surfaces: A Computational Study of Uranyl(VI) on 2:1 Clay Minerals (2016) (16)
- Solvent Effects on the Activation Barriers of Olefin Epoxidation − A Density Functional Study (2001) (16)
- Electronic structure of bis(cyclopentadienyl) lanthanide compounds: photoelectron spectra and molecular orbital calculations (1986) (16)
- Photofragments of Ni(CO)4: A linear combination of Gaussian‐type orbitals (LCGTO) Xα study (1987) (16)
- Effect of the size of the quantum region in a hybrid embedded-cluster scheme for zeolite systems (2009) (16)
- Toward a chemisorption cluster model using the LCGTO-Xα method: Application to Ni(100)/Na (1988) (16)
- Reverse hydrogen spillover on and hydrogenation of supported metal clusters: insights from computational model studies. (2012) (16)
- Modeling Polaron-Coupled Li Cation Diffusion in V2O5 Cathode Material (2018) (16)
- Quantum Chemistry on Parallel Computers: Concepts and Results of a Density Functional Method (1999) (16)
- Hydrogen Adsorption on Zeolite-Supported Tetrairidium Clusters. Thermodynamic Modeling from Density Functional Calculations (2008) (16)
- Modeling of the geometry of densely packed chemisorbed overlayers: small organic molecules on Ni(110) and Pd(110) (1991) (16)
- A strictly variational procedure for cluster embedding based on the extended subspace approach (1998) (16)
- CO adsorption on Ni4 and Ni8 clusters deposited on regular and defect sites of the MgO(001) surface (2005) (16)
- An INDO/S-CI treatment including spin-orbit interaction based on Rumer spin functions. Application to the hydrated cerium ion (1991) (16)
- Excited-state photophysics of an acridine derivative selectively intercalated in duplex DNA. (2002) (16)
- Chemisorption on Metal Surfaces: Cluster Model Investigations Based on the LCGTO-LDF Method (1992) (15)
- Destabilization of adsorbed CO on the Pd(1 1 1) surface by subsurface carbon: Density functional studies (2006) (15)
- Efficient symmetry treatment for the nonrelativistic and relativistic molecular Kohn-Sham problem. The symmetry module of the program ParaGauss (2004) (15)
- Intermediate neglect of differential overlap spectroscopic studies of lanthanide complexes: Diatomic lanthanide oxides PrO and TmO (1991) (15)
- Bonding of transition metal atoms on the Al(100) surface from density functional calculations. I. Anomalous work function change as relativistic effect (1998) (15)
- On the relativistic theory of nuclear spin-spin coupling constants (1986) (15)
- Olefin Hydrosilylation Catalyzed by a Bis-N-Heterocyclic Carbene Rhodium Complex. A Density Functional Theory Study (2013) (15)
- On the alkali-induced vibrational frequency shift of CO chemisorbed on transition metal surfaces (1990) (15)
- Structural and vibrational properties of Ni(111)/NO adsorption complexes: a LCGTO-LDF model cluster investigation (1994) (15)
- Density functional embedded cluster calculations on Lewis acid centers of the α-Al2O3(0001) surface: Adsorption of a CO probe (2002) (15)
- Structures and vibrational frequencies of CO adsorbed on transition metals from calculations using the vdW-DF2 functional (2015) (14)
- Size-dependent properties of transition metal clusters: from molecules to crystals and surfaces--computational studies with the program ParaGauss. (2015) (14)
- Role of aliphatic and phenolic hydroxyl groups in uranyl complexation by humic substances (2009) (14)
- On the metallic droplet model for successive ionization potentials of metal clusters ‐ relativistic electronic structure investigations of the icosahedral gold cluster Au55 (1994) (14)
- Two hydrogen ligands on tetrairidium clusters: a relativistic density functional study. (2006) (14)
- Interpretation of x-ray emission spectra: NO adsorbed on Ru(001) (1999) (14)
- The molybdenum site in the xanthine oxidase-related aldehyde oxidoreductase from Desulfovibrio gigas and a catalytic mechanism for this class of enzymes (1997) (14)
- Relativistic density functional study of gold coated magnetic nickel clusters (2001) (14)
- Theoretical study of the adsorption of urea related species on Pt(100) electrodes. (2001) (14)
- Modeling Catalytic Steps on Extra-Framework Metal Centers in Zeolites. A Case Study on Ethylene Dimerization (2014) (14)
- Structure and electronic properties of MoVO type mixed-metal oxides - a combined view by experiment and theory. (2015) (14)
- The heat of formation of the uranyl dication: theoretical evaluation based on relativistic density functional calculations. (2006) (14)
- Density Functional Study of Methane Interaction with Alkali and Alkaline-Earth Metal Cations in Zeolites (1998) (14)
- Hydrogen Adsorption on Small Zeolite-Supported Rhodium Clusters. A Density Functional Study (2015) (13)
- Structure and optical properties of Na clusters deposited on MgO(001) (2007) (13)
- A local density functional investigation of the clean and the hydrogen covered Li(001) surface (1995) (13)
- Comment on “Towards understanding the bifunctional hydrodeoxygenation and aqueous phase reforming of glycerol” [J. Catal. 269 (2010) 411–420] (2012) (13)
- O 2 Activation and Catalytic Alcohol Oxidation by Re Complexes with Redox-Active Ligands: A DFT Study of Mechanism (2015) (13)
- Chemisorption of sulfur on nickel: A study of cluster convergence in the linear combination of Gaussian‐type orbitals local density functional approach (1994) (13)
- The SCF-Xα Scattered-Wave Method with Applications to Molecules and Surfaces (1977) (13)
- Adsorption of CN on Ni(110): an experimental and theoretical study (1994) (13)
- Quantum size effects in hexagonal aluminum films (1994) (12)
- Unusual carbonyl-nitrosyl complexes of Rh2+ in Rh-ZSM-5 : A combined FTIR spectroscopy and computational study (2007) (12)
- Elastic polarizable environment cluster embedding approach for water adsorption on the α-Al2O3(0001) surface. A density functional study (2004) (12)
- Calculation of the electronic structure of ethylene bonded to diatomic nickel and correlation with Ni-C2 H2 photo–emission data (1974) (12)
- Transformations of Organic Molecules over Metal Surfaces: Insights from Computational Catalysis. (2016) (12)
- Combined EXAFS Spectroscopic and Quantum Chemical Study on the Complex Formation of Am(III) with Formate. (2017) (12)
- Implementation of a quantum mechanics/molecular mechanics approach in the parallel density functional program ParaGauss and applications to model copper thiolate clusters (2003) (12)
- Effects of the self-interaction error in Kohn–Sham calculations: A DFT + U case study on penta-aqua uranyl(VI) (2011) (12)
- The heat of formation of gaseous PuO(2)2+ from relativistic density functional calculations. (2006) (12)
- Tungsten Atoms and Clusters Adsorbed on the MgO(001) Surface: A Density Functional Study (2000) (12)
- X-ray emission spectroscopy of NO adsorbates on Ru(001) (2000) (12)
- Systematic study of the influence of base-step parameters on the electronic coupling between base-pair dimers: comparison of A-DNA and B-DNA forms. (2008) (12)
- Theoretical investigation of Zn-containing species in pores of ZSM-5 zeolites (2005) (11)
- The adsorption of sulfur on nickel: an electron energy loss spectroscopy investigation of Ni(110)/c(2×2)S and a LCGTO-LDF cluster model study (1993) (11)
- Structure‐Dependence of the magnetic moment in small palladium clusters: Surprising results from the M06‐L Meta‐GGA functional (2012) (11)
- Impurity effects on small Pd clusters: a relativistic density functional study of Pd4X, X = H, C, O. (2008) (11)
- The DFT+Umol method and its application to the adsorption of CO on platinum model clusters. (2014) (11)
- Ternary uranyl hydroxo acetate complexes: A computational study of structure, energetics, and stability constants (2010) (11)
- Interaction of silica-supported small silver clusters with molecular oxygen. A computational study (2014) (11)
- On the cavity model for solvent shifts of excited states. A critical appraisal (1992) (11)
- The IMOMM (Integrated Molecular Orbitals/Molecular Mechanics) Approach for Ligand-Stabilized Metal Clusters. Comparison to Full Density Functional Calculations for the Model Thiolate Cluster Cu13(SCH2CH3)8. (2006) (11)
- Formation of Propane in the Aqueous‐Phase Processing of 1‐Propanol over Platinum: A DFT Study (2013) (11)
- Hydrogen‐bonding effects on electronic g‐tensors of semiquinone anion radicals: Relativistic density functional investigation (2002) (11)
- Analytical evaluation of pseudopotential matrix elements with Gaussian-type solid harmonics of arbitrary angular momentum (2000) (11)
- Catalytic Transformations of 1-Butene over Palladium. A Combined Experimental and Theoretical Study (2018) (11)
- Density Functional Study on the Electronic Structure of Trioxorhenium Organyls (1996) (11)
- Band structure of one-dimensional polymers via an SCF-Xα scattered-wave method: I. General formalism (1976) (11)
- Adsorption complexes on oxides: Density functional model cluster studies (1996) (11)
- Ethene hydrogenation vs. dimerization over a faujasite-supported [Rh(C2H4)2] complex. A computational study of mechanism (2017) (11)
- Study of the Electronic Structure of Ni(eta(5)-C(5)H(5))(NO) by Variable-Photon-Energy Photoelectron Spectroscopy and Density Functional Calculations. (1996) (11)
- Evaluation of density functionals for elementary steps of selective oxidation reactions (2017) (10)
- Carbon dioxide insertion into diamines: a computational study of solvent effects. (2012) (10)
- Formation of n-hexane from methylcyclopentane via a metallacyclobutane intermediate at step sites of Pt surfaces: Mechanism from first-principles calculations (2013) (10)
- Metal-Supported Metal Clusters: A Density Functional Study of Pt3 and Pd3 (2012) (10)
- Uranyl(VI) Complexation by Sulfonate Ligands: A Relativistic Density Functional and Time‐Resolved Laser‐Induced Fluorescence Spectroscopy Study (2012) (10)
- Photoelectron spectra and bonding in cerocene, bis(.pi.-[8]annulene)cerium(IV) (1985) (10)
- Modeling of lateral interactions in densely packed adsorbate overlayers: How far do chemisorbed C2N2 molecules tilt on a Ni(110) surface? (1991) (10)
- Thermal decomposition of branched silanes: a computational study on mechanisms. (2012) (10)
- Electronic g values of Na+–NO and Cu+–NO complexes in zeolites: Analysis using a relativistic density functional method (2003) (10)
- Determination of the basicity of alkali-exchanged molecular sieves (2002) (9)
- Density functional study of SO2 adsorption in HY zeolites (1999) (9)
- Acrolein oxidation to acrylic acid over the MoVOx material. Insights from DFT modeling (2018) (9)
- Embedding effects on core level shifts of surface cluster models (1993) (9)
- Extending the cluster scaling technique to ruthenium clusters with hcp structures (2016) (9)
- Electronic Structures of Metal Clusters and Cluster Compounds (2007) (9)
- Influence of single impurity atoms on the structure, electronic, and magnetic properties of Ni5 clusters. (2007) (9)
- Scalable properties of metal clusters: A comparative DFT study of ionic-core treatments (2013) (9)
- Interaction of ethene and ethyne with bare and hydrogenated Ir4 clusters. A density functional study (2011) (9)
- Uranyl(VI) sorption in calcium silicate hydrate phases. A quantum chemical study of tobermorite models (2020) (9)
- The origin of the particle-size-dependent selectivity in 1-butene isomerization and hydrogenation on Pd/Al2O3 catalysts (2021) (9)
- Atomic photo cross sections based on the logarithmic derivative variational principle: application of Lobatto shape functions (1990) (9)
- Assigning EXAFS results for uranyl adsorption on minerals via formal charges of bonding oxygen centers (2013) (9)
- STRUCTURE AND PROPERTIES OF DIMER, TRIMER AND TETRAMER AGGREGATES OF METHYLTRIOXORHENIUM(MTO) : AN AB INITIO STUDY (1996) (9)
- DFT Variants for Mixed-Metal Oxides. Benchmarks Using Multi-Center Cluster Models. (2018) (9)
- Small gold species supported on alumina. A computational study of α‐Al2O3(0001) and γ‐Al2O3(001) using an embedded‐cluster approach (2010) (9)
- Impurity Atoms on Small Transition Metal Clusters. Insights from Density Functional Model Studies (2011) (8)
- Density functional study of Ni6 clusters containing impurity atoms (2008) (8)
- Efficient treatment of the Hartree interaction in the relativistic Kohn-Sham problem. (2005) (8)
- Structure and vibrations of adsorption complexes NH3Ru(001): Density functional model cluster studies (1997) (8)
- Vibrational characteristics of adsorption complexes on the surface of ionic crystals: LCGTO-LDF cluster models of MgO/CO (1993) (8)
- The bonding of ethylene to titanium halides: An SCF-Xα-scattered-wave study of clusters relevant to Ziegler—Natta catalysts (1976) (8)
- Small silver clusters at paramagnetic defects of silica surfaces: A density functional embedded-cluster study (2010) (8)
- Density functional approach to moderately large cluster embedding for infinite metal substrates (1994) (8)
- BONDING AND ADSORBATE CORE LEVEL SHIFTS OF TRANSITION METAL ATOMS ON THE AL(100) SURFACE FROM DENSITY FUNCTIONAL CALCULATIONS (1999) (8)
- Electronic and magnetic properties of organometallic clusters: From the molecular to the metallic state (1992) (8)
- Vinylidene carbonylation at a manganese–iron complex: A density functional study of mechanism (2011) (8)
- Gold-thiolate complexes: a density functional study of geometry and electronic structure ☆ (2000) (8)
- Load balancing by work-stealing in quantum chemistry calculations: Application to hybrid density functional methods (2014) (8)
- Redox behavior of small metal clusters with respect to hydrogen. The effect of the cluster charge from density functional results. (2010) (8)
- DENSITY FUNCTIONAL STUDIES ON AMINO-SUBSTITUTED METHANE AND SILANE (1997) (8)
- DFT cluster model study of MoVO-type mixed-metal oxides (2014) (7)
- Quantum chemical modeling of tri-Mn-substituted W-based Keggin polyoxoanions (2017) (7)
- Olefin epoxidation by dioxiranes and percarboxylic acids: an analysis of activation energies calculated by a density functional method (2001) (7)
- Self-interaction artifacts on structural features of uranyl monohydroxide from Kohn–Sham calculations (2011) (7)
- Strain and Low-Coordination Effects on Monolayer Nanoislands of Pd and Pt on Au(111): A Comparative Analysis Based on Density Functional Results. (2020) (7)
- CO2 reduction by H2 to CHO on Ru(0001): DFT evaluation of three pathways (2019) (7)
- Applications of the LCGTO-Xα Method to Transition Metal Carbonyls (1986) (7)
- Potassium-Exchanged Natrolite Under Pressure. Computational Study vs Experiment (2014) (7)
- Monolayer Nanoislands of Pt on Au and Cu: A First-Principles Computational Study (2014) (7)
- Efficient Two-Step Procedures for Locating Transition States of Surface Reactions. (2013) (7)
- Optical spectra of Cu, Ag, and Au monomers and dimers at regular sites and oxygen vacancies of the MgO(001) surface. A systematic time-dependent density functional study using embedded cluster models. (2007) (7)
- Monomer−Dimer Equilibria of Oxo/Imido Complexes of Heptavalent Rhenium: Theoretical and Spectroscopic Investigations (2001) (7)
- Electronic and Geometric Structure of the Cluster Compound Au55[P(C6H5)3]12Cl6. A Computational Study (2009) (6)
- Structure of rhodamine 6G-DNA complexes from molecular dynamics simulations. (2007) (6)
- How the distribution of reduced vanadium centers affects structure and stability of the MoVOx material (2018) (6)
- Mechanism of Olefin Epoxidation by Transition Metal Peroxo Compounds (2002) (6)
- ParaGauss: The Density Functional Program ParaGauss for Complex Systems in Chemistry (2005) (6)
- Three-dimensional reference interaction site model solvent combined with a quantum mechanical treatment of the solute (2015) (6)
- Reactivity trends of the MoVOx mixed metal oxide catalyst from density functional modeling (2019) (6)
- Does the preferred mechanism of a catalytic transformation depend on the density functional? Ethylene hydrosilylation by a metal complex as a case study. (2014) (6)
- Electronic structure and screening dynamics of ethene on single-domain Si(001) from resonant inelastic x-ray scattering (2004) (5)
- Formation of CO2 and Ethane from Propionyl over Platinum: A Density Functional Theory Study (2013) (5)
- Electronic coupling between base pair dimers of LNA:DNA oligomers. (2008) (5)
- Electron‐Deficient Palladium Clusters in Zeolites and Their Complexes with Probe CO Molecules. A Density Functional Model Cluster Study (1996) (5)
- Density Functional Cluster Calculations on Metal Deposition at Oxide Surfaces (1997) (5)
- Ethene Dimerization and Hydrogenation over a Zeolite-Supported Rh(I)-Carbonyl Complex: Mechanistic Insights from DFT Modeling (2018) (5)
- Modeling of the deposition of Na Clusters on MgO(001) (2009) (5)
- Relativistic Density Functional Study of the Dinuclear Uranyl Complex [(UO2)2(μ2-OH)2Cl2(H2O)4] in Its Crystalline Environment (2003) (5)
- ParaGauss: A Density Functional Approach to Quantum Chemistry on Parallel Computers (1999) (5)
- Theoretical investigation of the coordination of N2 ligands to the cluster Ni3 (2004) (5)
- On the agostic interaction in TiCl3CH3 and related compounds: a linear combination of Gaussian-type orbitals Xα study (1989) (5)
- Uranyl complexation by monodentate nitrogen donor ligands. A relativistic density functional study (2011) (5)
- The photoelectron spectrum of ethylene oxide adsorbed at metal surfaces: a density functional model cluster study of (1995) (5)
- How TeO Defects in the MoVNbTeO Catalyst Material Affect the V4+ Distribution: A Computational Study (2020) (5)
- Relativistic density functional study on the bimetallic cluster [Pt3Fe3(CO)15]n− (n=0, 1, 2) (1999) (5)
- Ethanol Conversion to Ethylene and Acetaldehyde over Rhodium(I) Exchanged Faujasite Zeolite. A QM/MM and Microkinetic Study (2018) (4)
- Uranyl complexation by carboxylic acids: A relativistic density functional model study for actinide complexation by humic acids (2006) (4)
- Scheduling Parallel Eigenvalue Computations in a Quantum Chemistry Code (2010) (4)
- Superexchange Pathways in Charge Transfer through a DNA π-Stack (2004) (4)
- Alkali metal oxides: Occupied, unoccupied and excited states (1988) (4)
- Uranyl solvation by a reference interaction site model (2015) (4)
- Interdisciplinary Round-Robin Test on Molecular Spectroscopy of the U(VI) Acetate System (2019) (4)
- Cyanogen on Ni(110): a model cluster study using the LCGTO-LDF method (1992) (4)
- Molecular-dynamics simulations of pyronine 6G and rhodamine 6G dimers in aqueous solution (2006) (4)
- Adsorption and transformations of ethene on hydrogenated rhodium clusters in faujasite-type zeolite. A computational study (2016) (4)
- A cyclic intermediate of the splitting reaction of cyclobutane-type pyrimidine dimer cation radicals. A computational finding as challenge for experimental techniques (1999) (4)
- Application of the multiple scattering Xα method to the dirheniumoctachloride anion Re2Cl 2−8 (2009) (4)
- CHEMICAL BONDING IN LOW, MEDIUM- AND HIGH-NUCLEARITY NICKEL CARBONYL CLUSTERS (1992) (4)
- Probing the Positions of TeO Moieties in the Channels of the MoVNbTeO M1 Catalyst: A Density Functional Theory Model Study (2021) (4)
- Simulation of heterogeneous catalysts and catalytic processes using the density functional method (2010) (3)
- Photochemistry of Transition Metal Complexes (1987) (3)
- Surface Reactivity of the Vanadium Phosphate Catalyst for the Oxidation of Methane (2017) (3)
- Density functional model cluster study of adsorption of acetylene on magnesium oxide (2001) (3)
- A relativistic muffin-tin free Xα molecular orbital study of metal tetrakis tetrahydroborates: M(BH4)4, M = Zr, U (1987) (3)
- Small gold species at hydroxylated alumina surfaces. A computational study using embedded-cluster models of α-Al2O3(0001) (2010) (3)
- Cationic Zinc Species in ZSM-5 Zeolites: Structure and Stability from Embedded Cluster Modeling (2012) (3)
- Hydration Structure and Hydrolysis of U(IV) and Np(IV) ions. A Comparative Density Functional Study using a Modified Continuum Solvation Approach. (2020) (3)
- Characterization of optical spectra of interacting systems: Application to oxide‐supported metal clusters (2008) (3)
- CO coordination at XNi4 clusters with impurities X = H, C, O. A density functional study. (2008) (2)
- Structure and Properties of Metal Clusters and Colloids in Ligand Shells (1996) (2)
- Structural optimization andd-band holes in Cu monolayers (1991) (2)
- Comment on "First-principles-based embedded atom method for PdAu nanoparticles" (2014) (2)
- C–C coupling at a zeolite-supported Rh(i) complex. DFT search for the mechanism (2019) (2)
- Mononuclear Hydroxo Carbonato Complexes of Np(V), Np(VI), and U(VI): A Density Functional Study (2019) (2)
- Electronic Structure of Naked, Ligated and Supported Transition Metal Clusters from ‘First Principles’ Density Functional Calculations (2008) (2)
- Gold-Thiolate Clusters: A Relativistic Density Functional Study of the Model Species Au13(SR)n, R = H, CH3, n = 4, 6, 8 (2004) (2)
- A DFT + Umol model study of the self-interaction error in standard density functional calculations of Ni(CO)m (m = 1–4) (2014) (2)
- Theoretical evidence for a paramagnetic ground state of the cluster ion [(η5-C5Me5)3Re3(µ2-O)6]2+ (1986) (2)
- LCGTO-Xα model cluster study for the chemisorption of CO on twofold sites of Ni surfaces (1985) (2)
- Application of the LCGTO‐Xα method to chemisorption studies: The cluster Ni2CO (2009) (1)
- Density Functional Model Cluster Studies of Metal Cations, Atoms, Complexes, and Clusters in Zeolites (2005) (1)
- Trinuclear tantalum clusters grafted to hydroxylated silica surfaces: A density-functional embedded-cluster study (2015) (1)
- Response to Geometric Distortions from Atom‐Based Relativistic Projection on Electronic States (2008) (1)
- Linear and quadratic response in the Douglas-Kroii-Hess approach to the Dirac Kohn-Sham problem (2006) (1)
- Ethene hydrogenation on zeolite-supported rhodium clusters. A mechanistic study by density functional and microkinetic modeling (2017) (1)
- Uranyl Solvation by a Three-Dimensional Reference Interaction Site Model. (2015) (1)
- Modeling the Effect of the Electrolyte on Standard Reduction Potentials of Polyoxometalates (2018) (1)
- Identification of surface species by vibrational normal mode analysis. A DFT study (2017) (1)
- Mechanistic Aspects of Transition‐Metal‐Catalyzed Olefin Epoxidation from Density Functional Studies (2005) (1)
- On the electronic structure of barrelene-based rigid organic donor-acceptor systems. A comparison of INDO/S-CI calculations with absorption and fluorescence emission spectra (1993) (1)
- Carboxylic acid formation by hydroxyl insertion into acyl moieties on late transition metals (2017) (1)
- Negatively charged μ3-ON species on Ag(111): a LCGTO-LDF cluster analysis of HREELS data (1993) (1)
- Quasi-relativistic SCF-Xα scattered-wave calculation of uranocene, thorocene and cerocene (1984) (1)
- The moment of inertia at the saddle point of low energy fission of even-even nuclei (1968) (1)
- Semiclassical Evaluation of the Translational‐Vibrational Coupling from the Potential Energy Surface of an Atom‐Diatom Reaction (1973) (1)
- Ion‐solvent cluster in the vicinity of an electrode: Semiempirical SCF model including image forces (1974) (1)
- On the electronic structure of barrelene‐based rigid organic donor‐acceptor systems. An INDO model study including solvent effects (1992) (1)
- Leaching of palladium atoms from small cluster models during Heck reactions – An experimental and theoretical study (2022) (1)
- Density Functional Investigations of Adsorption at Metal Oxide Surfaces (1993) (0)
- Lewis base interaction with gallium hydrides : a computational study (2005) (0)
- LCGTO−Xα study on the agostic interaction in Cl3TiCH3 (1989) (0)
- On the splitting of the CO 1π level in the chemisorption system CO/Ni(111): substrate or lateral interaction? (1989) (0)
- First Principles Modeling of Metal Nanoislands on Metal Substrates (2014) (0)
- Modeling the effect of ligands and solvation on hydrolysis variants in the Pd(II)-Catalyzed hydroxycarbonylation of pentenoic acids (2020) (0)
- Photophysics of 9-Amino-6-chloro-2-methoxyacridine (2002) (0)
- Derivation of a Master Equation for Intramolecular Relaxation Using Projection Operator Techniques in Liouville Space (1972) (0)
- Icons and Symmetries. Von S. L. Altmann. Oxford University Press, Oxford, 1992. VIII. 104 S., geb. 14.95 £. — ISBN 0-19-855599-7 (1994) (0)
- One-Dimensional Delocalized Adsorbate Bloch States on a Semiconductor Surface : C 2 H 4 y Si s 001 ds 2 3 1 d (0)
- Electronic structure investigations of metal species supported by ionic substrates (1997) (0)
- Book Review: Icons and Symmetries. By S. L. Altmann (1994) (0)
- Magnetic field optimization and beam dynamics calculations for SuSe (1984) (0)
- Ethene Conversion at a Zeolite‐Supported Ir(I) Complex. A Computational Perspective on a Single‐Site Catalyst System (2021) (0)
- The LCGTO−Xα method for transition metal model clusters: recent developments and applications (1989) (0)
- Ethene Conversion at a Zeolite‐Supported Ir(I) Complex.A Computational Perspective on a Single‐Site Catalyst System (2021) (0)
- Configurations of V4+ centers in the MoVO catalyst material. A systematic stability analysis of DFT results (2020) (0)
- Plane Wave Density Functional Model Studies of Chemistry at Surfaces (2009) (0)
- Single-Hydroxide Bridged Dimers of U and Np Actinyls: A Density Functional Study on Their Existence and Structure in Aqueous Solution. (2022) (0)
- On the algebraic approximation of scattering wave functions for molecular systems (1977) (0)
- Quantum Mechanical Modeling of the Complexation of Actinides by Humic Substances (2008) (0)
- Cover Picture: ChemPhysChem 5/2002 (2002) (0)
- Angular distributions of electrons emitted from free and deposited Na8 clusters (2010) (0)
- Advances in the Parallelisation of Software for Quantum Chemistry Applications (2013) (0)
- Acetylene Cyclotrimerization of Supported Size-Selected Pd Clusters: One Atom is enough ! (2000) (0)
- Dynamics of Metal Clusters: Free, Embedded and Deposited (2008) (0)
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