Stefan Grimme
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German chemist and university teacher
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Stefan Grimmechemistry Degrees
Chemistry
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Quantum Chemistry
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Chemistry
Stefan Grimme's Degrees
- PhD Chemistry University of Münster
Why Is Stefan Grimme Influential?
(Suggest an Edit or Addition)According to Wikipedia, Stefan Grimme , is a German physical chemist; he completed a Ph.D. thesis on photochemistry at Technical University of Braunschweig in 1991; he is a professor at the Universität Bonn since 2011 who is active in the field of computational chemistry; he was elected a member of the Academy of Sciences Leopoldina in 2018.
Stefan Grimme'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
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. (2010) (27824)
- Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction (2006) (20671)
- Effect of the damping function in dispersion corrected density functional theory (2011) (12009)
- Accurate description of van der Waals complexes by density functional theory including empirical corrections (2004) (3854)
- Semiempirical hybrid density functional with perturbative second-order correlation. (2006) (2393)
- Density functional theory with London dispersion corrections (2011) (1867)
- A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions. (2011) (1421)
- Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies (2003) (1382)
- Supramolecular binding thermodynamics by dispersion-corrected density functional theory. (2012) (1043)
- GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions. (2018) (987)
- Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions. (2011) (901)
- Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability. (2007) (863)
- Do special noncovalent pi-pi stacking interactions really exist? (2008) (791)
- Dispersion-Corrected Mean-Field Electronic Structure Methods. (2016) (788)
- A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86). (2017) (735)
- A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions. (2017) (677)
- Reversible metal-free carbon dioxide binding by frustrated Lewis pairs. (2009) (563)
- A COMBINATION OF KOHN-SHAM DENSITY FUNCTIONAL THEORY AND MULTI-REFERENCE CONFIGURATION INTERACTION METHODS (1999) (551)
- Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules. (2007) (527)
- Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects. (2006) (469)
- Rapid intramolecular heterolytic dihydrogen activation by a four-membered heterocyclic phosphane-borane adduct. (2007) (452)
- A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems. (2012) (443)
- Consistent structures and interactions by density functional theory with small atomic orbital basis sets. (2015) (441)
- Substantial errors from time-dependent density functional theory for the calculation of excited states of large pi systems. (2003) (404)
- Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules. (2006) (370)
- Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra (2003) (366)
- A generally applicable atomic-charge dependent London dispersion correction. (2018) (357)
- NHC catalyzed oxidations of aldehydes to esters: chemoselective acylation of alcohols in presence of amines. (2010) (354)
- Extension of the D3 dispersion coefficient model. (2017) (353)
- Why the standard B3LYP/6-31G* model chemistry should not be used in DFT calculations of molecular thermochemistry: understanding and correcting the problem. (2012) (350)
- A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals. (2010) (349)
- Double-hybrid density functional theory for excited electronic states of molecules. (2007) (346)
- Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional Theory (2000) (344)
- The mechanism of dihydrogen activation by frustrated Lewis pairs revisited. (2010) (339)
- Catalytic enantioselective reactions driven by photoinduced electron transfer (2005) (337)
- Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes. (2013) (333)
- Automated exploration of the low-energy chemical space with fast quantum chemical methods. (2020) (328)
- DFT-D3 Study of Some Molecular Crystals (2014) (326)
- Corrected small basis set Hartree‐Fock method for large systems (2013) (318)
- Extended tight‐binding quantum chemistry methods (2020) (315)
- Report on the sixth blind test of organic crystal structure prediction methods (2016) (301)
- Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory. (2006) (300)
- Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes (2010) (300)
- Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations. (2019) (299)
- Dispersion-corrected density functional theory for aromatic interactions in complex systems. (2013) (291)
- Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost. (2008) (278)
- Benchmarking density functional methods against the S66 and S66x8 datasets for non-covalent interactions. (2011) (263)
- The Vibronic Structure of Electronic Absorption Spectra of Large Molecules: A Time-Dependent Density Functional Study on the Influence of “Exact” Hartree−Fock Exchange (2004) (263)
- Biomimetic carbene-catalyzed oxidations of aldehydes using TEMPO. (2008) (263)
- Density functional calculations of the vibronic structure of electronic absorption spectra. (2004) (254)
- B97-3c: A revised low-cost variant of the B97-D density functional method. (2018) (253)
- Double‐hybrid density functionals (2014) (244)
- Structures and interaction energies of stacked graphene-nucleobase complexes. (2008) (234)
- Identification of thiazolidinones spiro-fused to indolin-2-ones as potent and selective inhibitors of the Mycobacterium tuberculosis protein tyrosine phosphatase B. (2010) (232)
- A TDDFT study of the lowest excitation energies of polycyclic aromatic hydrocarbons (2003) (227)
- Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals. (2009) (225)
- System-dependent dispersion coefficients for the DFT-D3 treatment of adsorption processes on ionic surfaces. (2011) (223)
- Noncovalent Interactions between Graphene Sheets and in Multishell (Hyper)Fullerenes (2007) (208)
- A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules. (2013) (204)
- Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data. (2009) (201)
- Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase. (2013) (196)
- Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions. (2011) (195)
- How to compute isomerization energies of organic molecules with quantum chemical methods. (2007) (194)
- Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods. (2005) (193)
- Steric crowding can stabilize a labile molecule: solving the hexaphenylethane riddle. (2011) (191)
- "Mindless" DFT Benchmarking. (2009) (189)
- Metal-free catalytic olefin hydrogenation: low-temperature H2 activation by frustrated Lewis pairs. (2012) (188)
- Reactions of an intramolecular frustrated Lewis pair with unsaturated substrates: evidence for a concerted olefin addition reaction. (2009) (187)
- Performance of dispersion-corrected density functional theory for the interactions in ionic liquids. (2012) (186)
- Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics. (2009) (185)
- Spin‐component‐scaled electron correlation methods (2012) (179)
- Full Selectivity Control in Cobalt(III)-Catalyzed C-H Alkylations by Switching of the C-H Activation Mechanism. (2017) (172)
- Reversible, nicht metallunterstützte Bindung von Kohlendioxid durch frustrierte Lewis‐Paare (2009) (171)
- Density functional calculations with configuration interaction for the excited states of molecules (1996) (170)
- A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules (2014) (168)
- Accurate theoretical chemistry with coupled pair models. (2009) (157)
- Comprehensive Benchmark of Association (Free) Energies of Realistic Host-Guest Complexes. (2015) (153)
- Spin-component scaled second-order Møller–Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies (2004) (152)
- Capture of NO by a Frustrated Lewis Pair: a new type of persistent N-oxyl radical. (2011) (152)
- Is spin-component scaled second-order Møller-Plesset perturbation theory an appropriate method for the study of noncovalent interactions in molecules? (2007) (150)
- Combinations of ethers and B(C6F5)3 function as hydrogenation catalysts. (2013) (150)
- Reaction of frustrated Lewis pairs with conjugated ynones-selective hydrogenation of the carbon-carbon triple bond. (2011) (149)
- Structure/Chiroptics Relationships of Planar Chiral and Helical Molecules (1998) (148)
- Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications. (2007) (148)
- On the importance of the dispersion energy for the thermodynamic stability of molecules. (2011) (147)
- Systematic quantum chemical study of DNA‐base tautomers (2004) (146)
- High level ab initio calculations of the optical gap of small silicon quantum dots. (2001) (145)
- A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations. (2014) (144)
- Highly asymmetric NHC-catalyzed hydroacylation of unactivated alkenes. (2011) (139)
- Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions. (2018) (138)
- An improved method for density functional calculations of the frequency-dependent optical rotation (2002) (137)
- Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB). (2014) (135)
- An efficient approach for the calculation of Franck-Condon integrals of large molecules. (2005) (134)
- N,N-addition of frustrated Lewis pairs to nitric oxide: an easy entry to a unique family of aminoxyl radicals. (2012) (134)
- A practicable real-space measure and visualization of static electron-correlation effects. (2015) (133)
- On the importance of electron correlation effects for the π-π interactions in cyclophanes (2004) (132)
- Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts (2013) (131)
- CO2 and formate complexes of phosphine/borane frustrated Lewis pairs. (2011) (128)
- Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems (2020) (128)
- Van der Waals interactions in aromatic systems: structure and energetics of dimers and trimers of pyridine. (2005) (127)
- Metal-free aromatic hydrogenation: aniline to cyclohexyl-amine derivatives. (2012) (124)
- C–F/C–H Functionalization by Manganese(I) Catalysis: Expedient (Per)Fluoro-Allylations and Alkenylations (2017) (123)
- Radical transfer hydroamination with aminated cyclohexadienes using polarity reversal catalysis: scope and limitations. (2007) (122)
- Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds. (2011) (121)
- Calculation of the Electronic Spectra of Large Molecules (2004) (120)
- Towards first principles calculation of electron impact mass spectra of molecules. (2013) (120)
- When do interacting atoms form a chemical bond? Spectroscopic measurements and theoretical analyses of dideuteriophenanthrene. (2009) (118)
- Facile carbon monoxide reduction at intramolecular frustrated phosphane/borane Lewis pair templates. (2013) (117)
- Quantum Chemical Calculation of Excited States of Flavin-Related Molecules (2003) (117)
- Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study. (2010) (115)
- Less symmetrical dicopper(II) complexes as catechol oxidase models--an adjacent thioether group increases catecholase activity. (2005) (113)
- Calculation of frequency dependent optical rotation using density functional response theory (2001) (112)
- Reactions of phosphorus/boron frustrated Lewis pairs with SO2 (2013) (112)
- The importance of inter- and intramolecular van der Waals interactions in organic reactions: the dimerization of anthracene revisited. (2006) (112)
- Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory. (2009) (111)
- Cation-cation "attraction": when London dispersion attraction wins over Coulomb repulsion. (2011) (111)
- Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations. (2013) (111)
- Gibt es spezielle nicht‐kovalente π‐π‐Stapelwechselwirkungen wirklich? (2008) (109)
- Formation of cyclic allenes and cumulenes by cooperative addition of frustrated Lewis pairs to conjugated enynes and diynes. (2010) (109)
- Importance of London dispersion effects for the packing of molecular crystals: a case study for intramolecular stacking in a bis-thiophene derivative. (2010) (108)
- Comparison of multireference Møller-Plesset theory and time-dependent methods for the calculation of vertical excitation energies of molecules (2002) (107)
- Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra (2017) (106)
- Computational Chemistry: The Fate of Current Methods and Future Challenges. (2018) (106)
- r2SCAN-3c: A "Swiss army knife" composite electronic-structure method. (2021) (105)
- Molecular Electrostatic Potentials: Concepts and Applications (1998) (104)
- Characterization of cobalt(II)-substituted peptide deformylase: function of the metal ion and the catalytic residue Glu-133. (2000) (104)
- Mechanism of titanocene-mediated epoxide opening through homolytic substitution. (2007) (104)
- Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics. (2015) (102)
- Relative stability of different DNA guanine quadruplex stem topologies derived using large-scale quantum-chemical computations. (2013) (101)
- Natural product-inspired cascade synthesis yields modulators of centrosome integrity. (2012) (97)
- Improved third‐order Møller–Plesset perturbation theory (2003) (96)
- Electric field induced activation of H2--can DFT do the job? (2010) (96)
- Weak hydrogen bridges: a systematic theoretical study on the nature and strength of C--H...F--C interactions. (2004) (95)
- Theoretical study of the structures and racemization barriers of [n]helicenes (n = 3–6, 8) (1996) (95)
- Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB). (2016) (94)
- Neue Einblicke in den Mechanismus der Diwasserstoff‐Aktivierung durch frustrierte Lewis‐Paare (2010) (93)
- Parallel multireference configuration interaction calculations on mini-beta-carotenes and beta-carotene. (2009) (92)
- Inclusion complexes of buckycatcher with C(60) and C(70). (2010) (91)
- London Dispersion Enables the Shortest Intermolecular Hydrocarbon H···H Contact. (2017) (90)
- Multi-reference Møller–Plesset theory: computational strategies for large molecules (2000) (90)
- Exploring the limits of frustrated Lewis pair chemistry with alkynes: detection of a system that favors 1,1-carboboration over cooperative 1,2-P/B-addition. (2010) (90)
- Quantum chemical benchmark study on 46 RNA backbone families using a dinucleotide unit. (2015) (88)
- Frustrated Lewis Pair Catalyzed Dehydrogenative Oxidation of Indolines and Other Heterocycles. (2016) (88)
- Calculation of 0-0 excitation energies of organic molecules by CIS(D) quantum chemical methods (2004) (86)
- Electronic Control of Frustrated Lewis Pair Behavior: Chemistry of a Geminal Alkylidene-Bridged Per-pentafluorophenylated P/B Pair (2011) (86)
- Dispersion corrected hartree-fock and density functional theory for organic crystal structure prediction. (2014) (85)
- Enantioselective nitroso-Diels-Alder reaction and its application for the synthesis of (-)-peracetylated conduramine A-1. (2009) (85)
- Performance of Non-Local and Atom-Pairwise Dispersion Corrections to DFT for Structural Parameters of Molecules with Noncovalent Interactions. (2013) (84)
- Silylium ion-catalyzed challenging Diels-Alder reactions: the danger of hidden proton catalysis with strong Lewis acids. (2012) (84)
- Biomimetische Carben-katalysierte Oxidation von Aldehyden mit TEMPO† (2008) (84)
- Consistent theoretical description of 1,3-dipolar cycloaddition reactions. (2006) (82)
- A radical tandem reaction with homolytic cleavage of a Ti-O bond. (2003) (82)
- Catalytic Ketone Hydrodeoxygenation Mediated by Highly Electrophilic Phosphonium Cations. (2015) (80)
- DFT/MRCI calculations on the excited states of porphyrin, hydroporphyrins, tetrazaporphyrins and metalloporphyrins (2001) (78)
- Does DFT-D estimate accurate energies for the binding of ligands to metal complexes? (2011) (78)
- Mild Cobalt(III)-Catalyzed Allylative C-F/C-H Functionalizations at Room Temperature. (2017) (77)
- Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods. (2011) (76)
- Electronic effects of triarylphosphines in metal-free hydrogen activation: a kinetic and computational study (2013) (76)
- Low-Cost Quantum Chemical Methods for Noncovalent Interactions. (2014) (75)
- Trinuclear copper complexes with triplesalen ligands: geometric and electronic effects on ferromagnetic coupling via the spin-polarization mechanism. (2007) (74)
- Double-Hybrid Density Functionals Provide a Balanced Description of Excited (1)La and (1)Lb States in Polycyclic Aromatic Hydrocarbons. (2011) (74)
- Targeted ferromagnetic coupling in a trinuclear copperII complex: analysis of the St = 3/2 spin ground state. (2004) (73)
- The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the ‘Right Answer for the Right Reason’ (2014) (73)
- Enantiomerically pure [M(6)L(12)] or [M(12)L(24)] polyhedra from flexible bis(pyridine) ligands. (2014) (73)
- Elucidation of the mechanism of titanocene-mediated epoxide opening by a combined experimental and theoretical approach. (2006) (73)
- Van der Waals complexes of polar aromatic molecules: unexpected structures for dimers of azulene. (2005) (73)
- How to Compute Electron Ionization Mass Spectra from First Principles. (2016) (73)
- Copper-Catalyzed Cross-Coupling of Silicon Pronucleophiles with Unactivated Alkyl Electrophiles Coupled with Radical Cyclization. (2016) (72)
- Five-membered zirconacycloallenoids: synthesis and characterization of members of a unique class of internally metal-stabilized bent allenoid compounds. (2009) (72)
- Carbonylation reactions of intramolecular vicinal frustrated phosphane/borane Lewis pairs. (2013) (71)
- Stereoselective alcohol silylation by dehydrogenative Si-O coupling: scope, limitations, and mechanism of the cu-h-catalyzed non-enzymatic kinetic resolution with silicon-stereogenic silanes. (2008) (71)
- Understanding and Quantifying London Dispersion Effects in Organometallic Complexes. (2019) (71)
- Optimization and basis-set dependence of a restricted-open-shell form of B2-PLYP double-hybrid density functional theory. (2009) (70)
- Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs. (2015) (69)
- Blind prediction of binding affinities for charged supramolecular host-guest systems: achievements and shortcomings of DFT-D3. (2014) (69)
- Fully ab initio protein‐ligand interaction energies with dispersion corrected density functional theory (2012) (69)
- Five-membered metallacyclic allenoids: synthesis and structure of remarkably stable strongly distorted cyclic allene derivatives. (2008) (68)
- Time-dependent density functional study of excimers and exciplexes of organic molecules (2008) (68)
- Sterische Hinderung kann ein labiles Molekül stabilisieren: zur Lösung des Hexaphenylethan‐Rätsels (2011) (68)
- Density Functional Study of Excited Charge Transfer State Formation in 4-(N,N-Dimethylamino)benzonitrile (1998) (68)
- A DFT-D study of structural and energetic properties of TiO2 modifications (2012) (68)
- The crucial role of dispersion in the cohesion of nonbridged binuclear Os --> Cr and Os --> W adducts. (2010) (67)
- New insights into frustrated Lewis pairs: structural investigations of intramolecular phosphane-borane adducts by using modern solid-state NMR techniques and DFT calculations. (2012) (67)
- A Theoretical Study of the Excited States of Chlorophyll a and Pheophytin a (2000) (67)
- Theoretical and experimental investigations of the electronic circular dichroism and absorption spectra of bicyclic ketones (1997) (66)
- Coumarin 153 in the gas phase: optical spectra and quantum chemical calculations (1999) (66)
- Functional Mechanically Interlocked Molecules: Asymmetric Organocatalysis with a Catenated Bifunctional Brønsted Acid. (2017) (65)
- Hydrosilylation of ketones, imines and nitriles catalysed by electrophilic phosphonium cations: functional group selectivity and mechanistic considerations. (2015) (65)
- Switch of C−H Activation Mechanism for Full Selectivity Control in Cobalt(III)-Catalyzed C−H Alkylations (2017) (64)
- The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure. (2017) (64)
- N-Heterocyclic carbene (NHC) catalyzed chemoselective acylation of alcohols in the presence of amines with various acylating reagents (2013) (64)
- A unique transition metal-stabilized silicon cation. (2011) (62)
- 1,1-Hydroboration and a Borane Adduct of Diphenyldiazomethane: A Potential Prelude to FLP-N2 Chemistry. (2017) (62)
- Remarkable coordination behavior of alkyl isocyanides toward unsaturated vicinal frustrated P/B Lewis pairs (2013) (61)
- Theoretical Bond and Strain Energies of Molecules Derived from Properties of the Charge Density at Bond Critical Points (1996) (60)
- Reaction of a bridged frustrated Lewis pair with nitric oxide: a kinetics study. (2014) (60)
- Stereoelectronic Substituent Effects in Saturated Main Group Molecules: Severe Problems of Current Kohn-Sham Density Functional Theory. (2007) (60)
- Structural importance of secondary interactions in molecules: origin of unconventional conformations of phosphine-borane adducts. (2008) (59)
- Comprehensive Study of the Thermochemistry of First-Row Transition Metal Compounds by Spin Component Scaled MP2 and MP3 Methods (2004) (59)
- Frustrated Lewis Pair-Catalyzed Cycloisomerization of 1,5-Enynes via a 5-endo-dig Cyclization/Protodeborylation Sequence. (2016) (59)
- Comment on “Assessment of exchange correlation functionals” [A.J. Cohen, N.C. Handy, Chem. Phys. Lett. 316 (2000) 160–166] (2000) (58)
- An Octanuclear Metallosupramolecular Cage Designed To Exhibit Spin-Crossover Behavior. (2017) (58)
- Novel Amide-Based Molecular Knots: Complete Enantiomeric Separation, Chiroptical Properties, and Absolute Configuration. (2001) (58)
- Accurate Quantum Chemical Description of Non-Covalent Interactions in Hydrogen Filled Endohedral Fullerene Complexes (2009) (57)
- B(C6F5)3 -catalyzed transfer of dihydrogen from one unsaturated hydrocarbon to another. (2015) (57)
- Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods. (2021) (56)
- Substituent effects and supramolecular interactions of titanocene(III) chloride: implications for catalysis in single electron steps. (2014) (56)
- Investigating inclusion complexes using quantum chemical methods. (2012) (56)
- Ab initio calculations for the optical rotations of conformationally flexible molecules: a case study on six-, seven-, and eight-membered fluorinated cycloalkanol esters. (2002) (56)
- Excited states using the simplified Tamm-Dancoff-Approach for range-separated hybrid density functionals: development and application. (2014) (56)
- Reaktionen frustrierter Lewis‐Paare mit konjugierten Inonen – selektive Hydrierung der Kohlenstoff‐Kohlenstoff‐Dreifachbindung (2011) (55)
- n-Alkane isodesmic reaction energy errors in density functional theory are due to electron correlation effects. (2010) (55)
- Mechanistic studies on the Pd-catalyzed direct C-H arylation of 2-substituted thiophene derivatives with arylpalladium bipyridyl complexes. (2012) (54)
- Experimental and Theoretical Conformational Analysis of 5‐Benzylimidazolidin‐4‐one Derivatives – a ‘Playground’ for Studying Dispersion Interactions and a ‘Windshield‐Wiper’ Effect in Organocatalysis (2010) (54)
- Palladium and platinum complexes of a benzannulated N-heterocyclic plumbylene with an unusual bonding mode. (2011) (54)
- Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed! (2010) (53)
- A Theoretical Investigation of the Geometries and Binding Energies of Molecular Tweezer and Clip Host-Guest Systems. (2005) (53)
- A comparative quantum chemical study of the ruthenium catalyzed olefin metathesis (2007) (51)
- Synthesis of novel pyridyl containing phospholanes and their polynuclear luminescent copper(i) complexes. (2016) (50)
- Improved reaction and activation energies of [4+2] cycloadditions, [3,3] sigmatropic rearrangements and electrocyclizations with the spin-component-scaled MP2 method. (2004) (50)
- Electron energy loss and DFT/SCI study of the singlet and triplet excited states of aminobenzonitriles and benzoquinuclidines: role of the amino group twist angle. (1999) (50)
- Enantiomerically pure trinuclear helicates via diastereoselective self-assembly and characterization of their redox chemistry. (2014) (50)
- A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules (2019) (50)
- Homolytic substitution at phosphorus for the synthesis of alkyl and aryl phosphanes. (2007) (50)
- A diuranium carbide cluster stabilized inside a C80 fullerene cage (2018) (49)
- Structure Optimisation of large Transition Metal Complexes with extended Tight-Binding Methods. (2019) (49)
- Comparative Theoretical Study on Charge-Transfer Fluorescence Probes: 6-Propanoyl-2-(N,N-dimethylamino)naphthalene and Derivatives (1998) (49)
- Frustrated Lewis pair modification by 1,1-carboboration: disclosure of a phosphine oxide triggered nitrogen monoxide addition to an intramolecular P/B frustrated Lewis pair. (2014) (48)
- Frustrated Lewis Pair Catalyzed Hydrogenation of Amides: Halides as Active Lewis Base in the Metal-Free Hydrogen Activation. (2018) (48)
- Formation of Isomeric BAr3 Adducts of 2‐Lithio‐N‐methylimidazole (2002) (48)
- Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers. (2017) (47)
- Mechanistic study of the titanocene(III)-catalyzed radical arylation of epoxides. (2015) (47)
- Extension and evaluation of the D4 London-dispersion model for periodic systems. (2019) (46)
- A theoretical study of the chiroptical properties of molecules with isotopically engendered chirality. (2006) (46)
- Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules. (2021) (46)
- Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources (2015) (46)
- Stable Borocyclic Radicals via Frustrated Lewis Pair Hydrogenations. (2016) (45)
- Experimental and theoretical study of the CD spectra and conformational properties of axially chiral 2,2'-, 3,3'-, and 4,4'-biphenol ethers. (2007) (45)
- Scheinbar einfache stereo‐elektronische Effekte in Alkan‐Isomeren und ihre Auswirkungen für die Kohn‐Sham‐Dichtefunktionaltheorie (2006) (45)
- Implementation of nuclear gradients of range‐separated hybrid density functionals and benchmarking on rotational constants for organic molecules (2014) (45)
- Time dependent density functional theory calculations for electronic circular dichroism spectra and optical rotations of conformationally flexible chiral donor-acceptor dyad. (2006) (44)
- Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2. (2008) (44)
- Formation of a chelate bis(phosphino)[3]ferrocenophane ligand and its use in palladium-catalyzed alternating CO/ethene copolymerization (2003) (44)
- Cyclische Allene und Cumulene durch kooperative Addition frustrierter Lewis‐Paare an konjugierte Enine und Diine (2010) (44)
- Improved Description of Stereoelectronic Effects in Hydrocarbons Using Semilocal Density Functional Theory. (2008) (44)
- Radical-transfer hydroamination of olefins with N-aminated dihydropyridines. (2011) (43)
- Dispersion-driven conformational isomerism in σ-bonded dimers of larger acenes. (2013) (43)
- A Radical Roundabout for an Unprecedented Tandem Reaction Including a Homolytic Substitution with a Titanium‐Oxygen Bond (2004) (43)
- Cooperativity in noncovalent interactions of biologically relevant molecules. (2009) (42)
- Hoch asymmetrische NHC‐katalysierte Hydroacylierung nichtaktivierter Alkene (2011) (42)
- Accurate Computation of Gas Uptake in Microporous Organic Molecular Crystals (2012) (42)
- A computationally efficient double hybrid density functional based on the random phase approximation. (2016) (41)
- C-F Bond Activation by Silylium Cation/Phosphine Frustrated Lewis Pairs: Mono-Hydrodefluorination of PhCF3 , PhCF2 H and Ph2 CF2. (2017) (41)
- A New Planar Chiral Bipyridine Ligand (1999) (41)
- Titanocene-Catalyzed Radical Opening of N-Acylated Aziridines. (2017) (41)
- Density Functional Theory with Dispersion Corrections for Supramolecular Structures, Aggregates, and Complexes of (Bio)organic Molecules (2007) (41)
- HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host-Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions. (2017) (40)
- Comprehensive theoretical study of all 1812 C60 isomers. (2017) (40)
- Unusual mass spectrometric dissociation pathway of protonated isoquinoline-3-carboxamides due to multiple reversible water adduct formation in the gas phase (2009) (40)
- Toward the exact solution of the electronic Schrödinger equation for noncovalent molecular interactions: worldwide distributed quantum monte carlo calculations. (2008) (40)
- Unidirectional molecular stacking of tribenzotriquinacenes in the solid state: a combined X-ray and theoretical study. (2013) (40)
- The Cr−Mn Interaction in syn-Facial [Tricarbonyl(benzyl)chromium]manganesetricarbonyl Complexes: A Non-Covalent Metal−Metal Bond (2009) (40)
- Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry (2022) (39)
- A configurationally stable pyrrolohelicene: experimental and theoretical structure-chiroptic relationships (1996) (39)
- Spin crossover in Fe(II) and Co(II) complexes with the same click-derived tripodal ligand. (2014) (39)
- Configurationally stable propeller-like triarylphosphine and triarylphosphine oxide. (2007) (38)
- Responsive Iron Neighboring Group Participation in Amino-Substituent-Stabilized [3]Ferrocenophane α-Carbenium Ions: A Combined Theoretical and Experimental Study (2004) (38)
- Comment on: "On the accuracy of DFT methods in reproducing ligand substitution energies for transition metal complexes in solution: the role of dispersive interactions" by H. Jacobsen and L. Cavallo. (2012) (38)
- Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites (2017) (37)
- Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods. (2016) (37)
- A general intermolecular force field based on tight-binding quantum chemical calculations. (2017) (37)
- Experimental and theoretical study of the circular dichroism spectra of oxa- and thia- [2.2] metacyclophane (1993) (37)
- Chirality influence on the aggregation of methyl mandelate (2010) (37)
- Towards full Quantum-Mechanics-based Protein-Ligand Binding Affinities. (2017) (37)
- Noncovalent metal-metal interactions: the crucial role of london dispersion in a bimetallic indenyl system. (2009) (36)
- Poly(amine/imine) dendrimers bearing planar chiral terminal groups - synthesis and chiroptical properties (1996) (36)
- Theoretical analysis of cooperative effects of small molecule activation by frustrated Lewis pairs. (2012) (36)
- Orthoesters versus 2-O-acyl glycosides as glycosyl donors: theorectical and experimental studies. (2003) (36)
- "Geländer" Helical Molecules. (1998) (35)
- Copper-Catalyzed Enantioselective [2+2] Cycloadditions of 2-Nitrosopyridine with Ketenes (2010) (35)
- The structure of phenol-Ar(n) (n=1,2) clusters in their S(0) and S(1) states. (2009) (35)
- Ab initio study of the structure and dipole moment of azulene (1993) (35)
- Quantum chemical investigation of exciton coupling: super-molecular calculations of a merocyanine dimer aggregate. (2008) (34)
- Accurate Theoretical Description of the (1)La and (1)Lb Excited States in Acenes Using the All Order Constricted Variational Density Functional Theory Method and the Local Density Approximation. (2012) (34)
- The furan microsolvation blind challenge for quantum chemical methods: First steps. (2018) (34)
- The Addition Patterns of C60 Trisadducts Involving the Positional Relationships e and trans‐n (n = 2–4): Isolation, Properties, and Determination of the Absolute Configuration of Tris(malonates) and Tris[bis(oxazolines)] (1999) (34)
- Theoretical study of the circular dichroism and VUV spectra of trans-2,3-dimethyloxirane (1994) (34)
- Metallacyclische Fünfring-Allenoide: Synthese und Struktur stabiler stark verzerrter cyclischer Allen-Derivate† (2008) (34)
- Synthesis of enantioenriched 5-alkylidene-2-cyclopentenones from chiral allenyl carbamates: generation of a chiral lithium allenolate and allylic activation for a conrotatory 4pi-electrocyclization. (2002) (34)
- The "catalytic nitrosyl effect": NO bending boosting the efficiency of rhenium based alkene hydrogenations. (2013) (33)
- Highly Active Titanocene Catalysts for Epoxide Hydrosilylation: Synthesis, Theory, Kinetics, EPR Spectroscopy. (2016) (33)
- Elucidation of electron ionization induced fragmentations of adenine by semiempirical and density functional molecular dynamics. (2014) (33)
- IR/UV spectra and quantum chemical calculations of Trp-Ser: stacking interactions between backbone and indole side-chain. (2008) (33)
- Selective Oxidation of an Active Intramolecular Amine/Borane Frustrated Lewis Pair with Dioxygen. (2016) (33)
- CO-Reduction Chemistry: Reaction of a CO-Derived Formylhydridoborate with Carbon Monoxide, with Carbon Dioxide, and with Dihydrogen. (2017) (33)
- Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies. (2018) (32)
- From Additivity to Cooperativity in Chemistry: Can Cooperativity Be Measured? (2017) (32)
- Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions. (2021) (32)
- Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability. (2018) (32)
- Quantum chemical study on the circular dichroism spectra and specific rotation of donor-acceptor cyclophanes. (2007) (32)
- Metallosupramolecular chemistry with bis(benzene-o-dithiolato) ligands. (2006) (32)
- High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge (2018) (32)
- The frustrated Lewis pair pathway to methylene phosphonium systems (2014) (32)
- Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet-Triplet Emitters for Organic Light-Emitting Diodes. (2016) (32)
- Highly strained phenylene bicyclophanes. (2013) (32)
- Screened exchange hybrid density functional for accurate and efficient structures and interaction energies. (2016) (32)
- Accurate Computation of Structures and Strain Energies of Cyclophanes with Modern DFT Methods (2012) (31)
- Why Does the Intramolecular Trimethylene-Bridged Frustrated Lewis Pair Mes2 PCH2 CH2 CH2 B(C6 F5 )2 Not Activate Dihydrogen? (2016) (31)
- Titanocene catalyzed opening of oxetanes (2008) (31)
- Borane-Catalyzed Synthesis of Quinolines Bearing Tetrasubstituted Stereocenters by Hydride Abstraction-Induced Electrocyclization. (2018) (31)
- Weak intermolecular interactions calculated with diffusion Monte Carlo. (2005) (31)
- Structure and binding energies of the porphine dimer (2007) (30)
- Structural isomers of C20 revisited: the cage and bowl are almost isoenergetic. (2002) (30)
- Co-C Bond Dissociation Energies in Cobalamin Derivatives and Dispersion Effects: Anomaly or Just Challenging? (2015) (30)
- Exploration of the Solid-State Sorption Properties of Shape-persistent Macrocyclic Nanocarbons as Bulk Materials and Small Aggregates. (2020) (30)
- Fast and Reasonable Geometry Optimization of Lanthanoid Complexes with an Extended Tight Binding Quantum Chemical Method. (2017) (30)
- Bismuth as a versatile cation for luminescence in coordination polymers from BiX3/4,4'-bipy: understanding of photophysics by quantum chemical calculations and structural parallels to lanthanides. (2018) (30)
- Amide-Substituted Titanocenes in Hydrogen-Atom Transfer Catalysis. (2016) (30)
- MP2 and QCISD(T) study on the convergence of interaction energies of weak O–H⋯F–C, C–H⋯O, and C–H⋯F–C hydrogen bridges (2008) (30)
- Heterobifunctional Rotaxanes for Asymmetric Catalysis (2019) (29)
- The Chiral Trimer and a Metastable Chiral Dimer of Achiral Hexafluoroisopropanol: A Multi-Messenger Study. (2019) (29)
- Oligoethylene chains terminated by ferrocenyl end groups: synthesis, structural properties, and two-dimensional self-assembly on surfaces. (2006) (29)
- Calculation of conformational energies and optical rotation of the most simple chiral alkane. (2008) (29)
- Synthesis, chiral resolution, and absolute configuration of dissymmetric 4,15-difunctionalized [2.2]paracyclophanes. (2014) (29)
- Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation. (2017) (29)
- Evidence of a Donor–Acceptor (Ir–H)→SiR3 Interaction in a Trapped Ir(III) Silane Catalytic Intermediate (2016) (28)
- Synthesis, Chiral Resolution, and Absolute Configuration of Functionalized Tröger’s Base Derivatives: Part III (2012) (28)
- Hydrogenation and Transfer Hydrogenation Promoted by Tethered Ru-S Complexes: From Cooperative Dihydrogen Activation to Hydride Abstraction/Proton Release from Dihydrogen Surrogates. (2016) (28)
- Ab initio theoretical study of the electronic absorption spectra of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene and phenanthrene (1995) (28)
- Eine radikalische Tandemreaktion mit homolytischer Substitution an einer Titan‐Sauerstoff‐Bindung (2003) (27)
- Calculation of absolute molecular entropies and heat capacities made simple† (2021) (27)
- 1,1-Hydroboration and Borane Adduct of Diphenyldiazomethane: A Prelude to FLP-N2 Chemistry? (2017) (27)
- Predicting elastic properties of β-HMX from first-principles calculations. (2015) (27)
- Rearrangement of Electron-Rich N-Allyldibenzotetraazafulvalenes –An Experimental and Theoretical Study (2006) (27)
- One product, two pathways: initially divergent radical reactions reconverge to form a single product in high yield. (2011) (27)
- Tris(pentafluorophenyl)borane adducts of substituted imidazoles: conformational features and chemical behavior upon deprotonation (2003) (27)
- New insights into the geometry of resorc[4]arenes: solvent-mediated supramolecular conformational and chiroptical control. (2006) (27)
- Electrophilic Formylation of Arenes by Silylium Ion Mediated Activation of Carbon Monoxide. (2018) (27)
- Frustrated Lewis pair addition to conjugated diynes: formation of zwitterionic 1,2,3-butatriene derivatives. (2012) (27)
- Electronic Circular Dichroism of [16]Helicene With Simplified TD-DFT: Beyond the Single Structure Approach. (2016) (26)
- The gas phase acidity of oligofluorobenzenes and oligochlorobenzenes: about the additivity or non-additivity of substituent effects. (2005) (26)
- C-H bond activation by hyperconjugation with Al-C bonds and by chelating coordination of the hydride ion. (2007) (26)
- An aryldihydronaphthalene lignan with a novel type of ring system and further new lignans from linum perenne L. (2007) (26)
- Synthesis and Dynamics of Nanosized Phenylene–Ethynylene–Butadiynylene Rotaxanes and the Role of Shape Persistence (2016) (26)
- Quantum chemistry of FLPs and their activation of small molecules: methodological aspects. (2013) (26)
- Continuous symmetry measures for electronic wavefunctions (1998) (26)
- Synthesis and determination of the absolute configuration of fugomycin and desoxyfugomycin: CD spectroscopy and fungicidal activity of butenolides. (2004) (26)
- Calculation of Magnetic Couplings with Double-Hybrid Density Functionals (2010) (25)
- QUANTUM CHEMICAL INVESTIGATIONS OF THE THERMAL AND PHOTOINDUCED PROTON-TRANSFER REACTIONS OF 2-(2',4'-DINITROBENZYL)PYRIDINE (1996) (25)
- MO-theoretical investigation on the photodissociation of carbonoxygen bonds in aromatic compounds☆ (1992) (25)
- A combined experimental and theoretical study on the conformation of multiarmed chiral aryl ethers. (2007) (25)
- Semi-automated transition state localization for organometallic complexes with semi-empirical quantum chemical methods. (2020) (25)
- BNB-Doped Phenalenyls: Modular Synthesis, Optoelectronic Properties, and One-Electron Reduction. (2020) (25)
- Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2. (2015) (24)
- B(C6F5)3‐katalysierter Diwasserstofftransfer von einem ungesättigten Kohlenwasserstoff auf einen anderen (2015) (24)
- Redoxschalter mit chiroptischer Signalexpression basierend auf Binaphthyl-Bordipyrromethen-Konjugaten (2000) (24)
- Application of time-dependent density functional theory and optical spectroscopy toward the rational design of novel 3,4,5-triaryl-1-R-1,2-diphospholes. (2013) (24)
- Configurationally labile lithiated O-benzyl carbamates: application in asymmetric synthesis and quantum chemical investigations on the equilibrium of diastereomers. (2008) (24)
- Influence of Crystal Packing on an Organometallic Ruthenium(IV) Complex Structure: The Right Distance for the Right Reason (2013) (24)
- Electrophilic Phosphonium Cation-Mediated Phosphane Oxide Reduction Using Oxalyl Chloride and Hydrogen. (2018) (24)
- Experimental and theoretical study of the dipole polarizability of ferrocene Fe(C5H5)2 (1997) (24)
- Coupling of Carbon Monoxide with Nitrogen Monoxide at a Frustrated Lewis Pair Template. (2016) (24)
- Reactions of Boron-Derived Radicals with Nucleophiles. (2017) (24)
- Efficient Computation of Free Energy Contributions for Association Reactions of Large Molecules. (2020) (23)
- Evidence for a Carbon−Carbon Coupling Reaction To Proceed through a Planar-Tetracoordinate Carbon Intermediate (2004) (23)
- Benchmark Study of Electrochemical Redox Potentials Calculated with Semi-empirical and DFT Methods. (2020) (23)
- Dehydrierende Oxidation von Indolinen und anderen Heterocyclen durch frustrierte Lewis‐Paare (2016) (23)
- Modeling Transition Metal Reactions with Range-Separated Functionals. (2013) (23)
- Lithium Dicyclohexylamide in Transition-Metal-Free Fischer-Tropsch Chemistry. (2021) (23)
- Computational study of the rate constants and free energies of intramolecular radical addition to substituted anilines (2013) (23)
- Raising the Bar in Aromatic Donor-Acceptor Interactions with Cyclic Trinuclear Gold(I) Complexes as Strong π-Donors. (2018) (23)
- Theoretical Electronic Circular Dichroism Spectroscopy of Large Organic and Supramolecular Systems (2012) (23)
- Enantiomerenreine [M6L12]‐ oder [M12L24]‐Polyeder aus flexiblen Bis(pyridin)‐Liganden (2014) (22)
- Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures. (2020) (22)
- Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methods. (2016) (22)
- Vinylphosphirane-phospholene rearrangements: pericyclic [1,3]-sigmatropic shifts or not? (2002) (22)
- First principles calculation of electron ionization mass spectra for selected organic drug molecules. (2014) (22)
- Reactive force fields made simple. (2015) (22)
- Cooperative Ge–N Bond Activation in Hydrogallation Products of Alkynyl(diethylamino)germanes (Et2N)nGe(C≡CtBu)4–n (2013) (22)
- The photophysics of pyranthione: a theoretical investigation focussing on spin-forbidden transitions (2001) (22)
- Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls. (2005) (22)
- Nitrile insertion into a boryl-substituted five-membered zirconacycloallenoid: unexpected formation of a zwitterionic boratirane product. (2009) (21)
- Theoretical study of [4]paracyclophane and its Dewar benzene and prismane valence isomers (1992) (21)
- Different Reactivity Patterns in the Reactions of the Homologous Trimethylelement Compounds EMe3 (E = Al, Ga, In) with Methylhydrazine (2008) (21)
- Simple and complex lattices of N-alkyl fatty acid amides on a highly oriented pyrolytic graphite surface. (2005) (21)
- Is the [9]annulene cation a Möbius annulene? (2009) (21)
- Neue molekulare Knoten mit Amidstruktur: vollständige Enantiomerentrennung, chiroptische Eigenschaften, absolute Konfiguration (2001) (21)
- Intermolecular Redox-Neutral Amine C-H Functionalization Induced by the Strong Boron Lewis Acid B(C6 F5 )3 in the Frustrated Lewis Pair Regime. (2017) (21)
- Double FLP-Alkyne Exchange Reactions: A Facile Route to Te/B Heterocycles. (2015) (21)
- Synthesis of Alkylidene-Bridged Cp/Phosphido Group 4 Metal ComplexesPrecursors of the “(CpCPR)M−Constrained-Geometry” Catalyst Family (2004) (20)
- Direct assignment of enantiofacial discrimination on single heterocyclic substrates by self-induced CD. (2005) (20)
- A Frustrated Phosphane-Borane Lewis Pair and Hydrogen: A Kinetics Study. (2016) (20)
- The lithium-thiophene riddle revisited. (2011) (20)
- Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics. (2021) (20)
- Quantum Chemical Dissection of the Shortest P=O⋅⋅⋅I Halogen Bond: The Decisive Role of Crystal Packing Effects. (2017) (20)
- Calculation of Electron Ionization Mass Spectra with Semiempirical GFNn-xTB Methods (2019) (20)
- Automated Quantum Chemistry Based Molecular Dynamics Simulations of Electron Ionization Induced Fragmentations of the Nucleobases Uracil, Thymine, Cytosine, and Guanine (2015) (20)
- A dispersion-corrected density functional theory case study on ethyl acetate conformers, dimer, and molecular crystal (2013) (20)
- Rapid Dihydrogen Cleavage by Persistent Nitroxide Radicals under Frustrated Lewis Pair Conditions. (2016) (19)
- SN 2 Reactions at Tertiary Carbon Centers in Epoxides. (2017) (19)
- Revealing weak spin-orbit coupling effects on charge carriers in a π-conjugated polymer (2018) (19)
- The Association of Two “Frustrated” Lewis Pairs by State-of-the-Art Quantum Chemical Methods (2015) (19)
- Ring-expanded bicyclic β-lactams: a structure-chiroptical properties relationship investigation by experiment and calculations. (2011) (19)
- FLP reduction and hydroboration of phenanthrene o-iminoquinones and α-diimines. (2017) (19)
- Wann bilden wechselwirkende Atome eine chemische Bindung? Spektroskopische und theoretische Analyse an Dideuterophenanthren (2009) (18)
- Boron‐Based Diastereomerism and Enantiomerism in Imine Complexes – Determination of the Absolute Configuration at Boron by CD Spectroscopy (2008) (18)
- TEMPO-Mediated Catalysis of the Sterically Hindered Hydrogen Atom Transfer Reaction between (C5Ph5)Cr(CO)3H and a Trityl Radical. (2019) (18)
- Accurate Thermochemistry for Large Molecules with Modern Density Functionals (2014) (18)
- EXPERIMENTAL AND THEORETICAL INVESTIGATIONS OF THE X-RAY ABSORPTION NEAR EDGE SPECTRA (XANES) OF P4O6 AND P4O6X (X = O, S, SE) (1997) (18)
- Aggregation Behavior of a Six-Membered Cyclic Frustrated Phosphane/Borane Lewis Pair: Formation of a Supramolecular Cyclooctameric Macrocyclic Ring System. (2018) (18)
- The Mechanism of Epoxide Opening Through Electron Transfer: Experiment and Theory in Concert (2006) (18)
- Ox‐SLIM: Synthesis of and Site‐Specific Labelling with a Highly Hydrophilic Trityl Spin Label (2021) (17)
- Estimation of the kinetic acidity from substrate conformation--stereochemical course of the deprotonation of cyclohexenyl carbamates. (2007) (17)
- Pseudohelical and helical primary structures of 1,2-spiroannelated four- and five-membered rings: syntheses and chiroptical properties. (2007) (17)
- From QCEIMS to QCxMS: A Tool to Routinely Calculate CID Mass Spectra Using Molecular Dynamics. (2021) (17)
- Experimental and Theoretical Study of Dithia[n]metacyclophanes: Syntheses, Chiroptical Properties, and Conformational Analysis (1995) (17)
- Calorimetric and quantum chemical studies of some photodimers of anthracenes (1999) (17)
- Direct influence of hydrogen-bonding on the reduction potential of a CuII center. (2006) (17)
- Reversible formylborane/SO2 coupling at a frustrated Lewis pair framework. (2017) (17)
- Solvation and stabilization of palladium nanoparticles in phosphonium-based ionic liquids: a combined infrared spectroscopic and density functional theory study. (2014) (17)
- Conformational preferences and basicities of monofluorinated cyclopropyl amines in comparison to cyclopropylamine and 2-fluoroethylamine. (2008) (17)
- Benzenium-ethene complex: a fundamental problem for standard second-order Møller-Plesset theory. (2009) (17)
- On the importance of electron correlation effects for the intramolecular stacking geometry of a bis-thiophene derivative. (2008) (17)
- Ein praktikables räumliches Maß für Effekte statischer Elektronenkorrelation und deren Visualisierung (2015) (16)
- Homolytische Substitution am Phosphor zur Synthese von Alkyl‐ und Arylphosphanen (2007) (16)
- Counterintuitive Interligand Angles in the Diaryls E{C6H3-2,6-(C6H2-2,4,6-iPr3)2}2 (E = Ge, Sn, or Pb) and Related Species: The Role of London Dispersion Forces (2018) (16)
- Catalytic Difunctionalization of Unactivated Alkenes with Unreactive Hexamethyldisilane through Regeneration of Silylium Ions (2019) (16)
- MO Theoretical Investigation of Strained PAH Molecules: Effects of Methyl Substituents in Ground and Excited States (1992) (16)
- Catalytic Abilities of [(C6F5)2BR] (R=NC4H4 and NC4H8) deduced from experimental and theoretical charge-density investigations. (2009) (16)
- Cavity‐Extended Inherently Chiral Resorcin[4]arenes: Synthesis and Chiroptical Properties of the Cycloenantiomers (2008) (16)
- Formation of macrocyclic ring systems by carbonylation of trifunctional P/B/B frustrated Lewis pairs (2017) (16)
- Modeling of spin-spin distance distributions for nitroxide labeled biomacromolecules. (2020) (16)
- Trapping Experiments on a Trichlorosilanide Anion: a Key Intermediate of Halogenosilane Chemistry. (2017) (16)
- An Enamine/HB(C6F5)2 Adduct as a Dormant State in Frustrated Lewis Pair Chemistry (2013) (15)
- Splitting of dihydrogen by five-membered zirconacycloallenoids: a novel pathway to conjugated diene zirconocene complexes. (2012) (15)
- Metal-induced chiral folding of depsipeptide dendrimers. (2005) (15)
- Synthesis of 1,3-Amino Alcohols by Hydroxy-Directed Aziridination and Aziridine Hydrosilylation. (2018) (15)
- Diastereoselective Self-Assembly of a Neutral Dinuclear Double-Stranded Zinc(II) Helicate via Narcissistic Self-Sorting. (2017) (15)
- Electronic circular dichroism of highly conjugated π-systems: breakdown of the Tamm-Dancoff/configuration interaction singles approximation. (2015) (15)
- Cycloisomerisierung von 1,5‐Eninen über eine 5‐endo‐dig‐ Cyclisierungs‐Protodeborylierungs‐Sequenz mit einem frustrierten Lewis‐Paar als Katalysator (2016) (15)
- Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra. (2019) (15)
- Fast Quantum Chemical Simulations of Infrared Spectra of Organic Compounds with the B97-3c Composite Method. (2019) (15)
- Pressure dependent stability and structure of carbon dioxide--a density functional study including long-range corrections. (2013) (15)
- S(vi) Lewis acids: fluorosulfoxonium cations. (2016) (15)
- Theoretical study on conformational energies of transition metal complexes. (2020) (15)
- Vollautomatisierte quantenchemische Berechnung von Spin-Spin- gekoppelten magnetischen Kernspinresonanzspektren (2017) (15)
- Enantioselective helical folding inside a self-assembled, cylindrical capsule. (2010) (15)
- Reaction of aminodihydropentalenes with HB(C6F5)2: the crucial role of dihydrogen elimination. (2011) (14)
- A Case Study of Mechanical Strain in Supramolecular Complexes to Manipulate the Spin State of Iron(II) Centres (2015) (14)
- Open-shell first-row transition-metal polyhydride complexes based on the fac-[RuH3(PR3)3]- building block. (2013) (14)
- A Simplified Spin-Flip Time-Dependent Density Functional Theory (SF-sTD-DFT) Approach for the Electronic Excitation Spectra of Very Large Diradicals. (2019) (14)
- Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation. (2020) (14)
- Highly strained 2,3-bridged 2H-azirines at the borderline of closed-shell molecules. (2011) (14)
- Chelate Complexes of Functionalized Cycloheptatrienyl Ligands: Molybdenum Complexes with Linked Cycloheptatrienyl‐Phosphane Ligands and Their Use in Catalytic Carbon−Carbon Bond Formation (2003) (14)
- SET Oxidation of Li/X Phosphinidenoid Complexes by TEMPO (2012) (14)
- Computational prediction of the ISC rate for triplet norbornene (2000) (14)
- Folding of unstructured peptoids and formation of hetero-bimetallic peptoid complexes upon side-chain-to-metal coordination† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc03616k (2018) (14)
- Direct synthesis of a geminal zwitterionic phosphonium/hydridoborate system--developing an alternative tool for generating frustrated Lewis pair hydrogen activation systems. (2015) (14)
- The first microsolvation step for furans: New experiments and benchmarking strategies. (2020) (14)
- Isolation and Computational Studies of a Series of Terphenyl Substituted Diplumbynes with Ligand Dependent Lead-Lead Multiple-Bonding Character. (2019) (14)
- Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra. (2020) (13)
- The inhibition of iridium-promoted water oxidation catalysis (WOC) by cucurbit[n]urils. (2012) (13)
- Absorption and Fluorescence Excitation Spectra of 9-(N-carbazolyl)-anthracene: Effects of Intramolecular Vibrational Redistribution and Diabatic Transitions Involving Electron Transfer † (2001) (13)
- Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene. (2019) (13)
- Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory. (2019) (13)
- Electron energy loss and dissociative electron attachment spectroscopy of methyl vinyl ether and related compounds (2001) (13)
- Singlet- and triplet-state photodissociation of CO and CN bonds in aromatic acetones studied by 1H-CIDNP spectroscopy (1992) (13)
- Ein achtkerniger metallosupramolekularer Würfel mit Spin‐Crossover‐Eigenschaften (2017) (13)
- HFIP-Assisted Single C-F Bond Activation of Trifluoromethyl Ketones using Visible-Light Photoredox Catalysis. (2021) (13)
- Structural characterization of phosphorus-based networks and clusters: 31P MAS NMR spectroscopy and magnetic shielding calculations on Hittorf's phosphorus. (2011) (13)
- Theoretical study of the stacking behavior of selected polycondensed aromatic hydrocarbons with various symmetries. (2013) (12)
- Efficient Calculation of Small Molecule Binding in Metal–Organic Frameworks and Porous Organic Cages (2020) (12)
- What is the role of acid–acid interactions in asymmetric phosphoric acid organocatalysis? A detailed mechanistic study using interlocked and non-interlocked catalysts†‡ (2020) (12)
- Synthesis of μ2 -Oxo-Bridged Iron(III) Tetraphenylporphyrin-Spacer-Nitroxide Dimers and their Structural and Dynamics Characterization by using EPR and MD Simulations. (2019) (12)
- A Frustrated and Confused Lewis Pair. (2016) (12)
- Indirect "no-bond" ³¹P···³¹P spin-spin couplings in P,P-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations. (2014) (12)
- Pulsed EPR Dipolar Spectroscopy on Spin Pairs with one Highly Anisotropic Spin Center: The Low‐Spin FeIII Case (2019) (12)
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- Synthesis of enantiomerically pure (E)-1,1,3,3,6,6-hexamethyl-1-sila-4-cycloheptene and its absolute configuration (1999) (7)
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- Acid‐Catalyzed Rearrangements of 3‐Aryloxirane‐2‐Carboxamides: Novel DFT Mechanistic Insights (2020) (5)
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- The Role of Packing, Dispersion, Electrostatics, and Solvation in High‐Affinity Complexes of Cucurbit[n]urils with Uncharged Polar Guests (2022) (4)
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- Automated and Efficient Generation of General Molecular Aggregate Structures (2022) (3)
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- Quantum Chemistry‐based Molecular Dynamics Simulations as a Tool for the Assignment of ESI‐MS/MS Spectra of Drug Molecules (2022) (2)
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- Synthesis of 1,3-Amino Alcohols by Hydroxy-Directed Aziridination and Aziridine Hydrosilylation (2018) (2)
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- The Varied Frustrated Lewis Pair Reactivity of the Germylene Phosphaketene (CH{(CMe)(2,6‐ i Pr2C6H3N)}2)GePCO (2022) (1)
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- Efficient Computation of the Interaction Energies of Very Large Non-covalently Bound Complexes (2022) (0)
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- Corrigendum: Reactions of a Dilithiomethane with CO and N2 O: An Avenue to an Anionic Ketene and a Hexafunctionalized Benzene. (2022) (0)
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- Comment on ‘Thioformyl chloride dimer: An excellent model system for the assessment of new computational methods’ [Comput. Theoret. Chem. 983 (2012) 83–87] (2012) (0)
- TBMaLT, a flexible toolkit for combining tight-binding and machine learning. (2023) (0)
- Ultrafast Evaluation of Two-Photon Absorption with Simplified Time-Dependent Density Functional Theory. (2022) (0)
- Reactions of Diethylazo‐Dicarboxylate with Frustrated Lewis Pairs (2022) (0)
- Electronic Effects of Aminoindenyl Ligands Coordinated to Manganese: Structures and Properties of a Mn0 Metalloradical and Bimetallic Mn–I/MnI Adduct (2022) (0)
- A kinetic study of the photolysis of sulfamethoxazole with special emphasis on the photoisomer (2022) (0)
- A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z = 86. (2023) (0)
- The power of trichlorosilylation: isolable trisilylated allyl anions, allyl radicals, and allenyl anions (2021) (0)
- Free electrons and ionic liquids : Electron-Energy Loss Spectroscopy and DFT / MRCI study of the excited states . Supplementary information (2015) (0)
- A Primary Acyl Phosphine Stabilized by a Phosphonium Ylide (2021) (0)
- Origin of the Ligand Ring‐Size Effect on the Catalytic Activity of Cationic Calcium Hydride Dimers in the Hydrogenation of Unactivated 1‐Alkenes (2022) (0)
- Probing a Hydrogen-π Interaction Involving a Trapped Water Molecule in the Solid State. (2023) (0)
- Catalyst-free CO2 hydrogenation with BH3NH3 in water: DFT mechanistic insights. (2022) (0)
- Cover Picture: Trinuclear Copper Complexes with Triplesalen Ligands: Geometric and Electronic Effects on Ferromagnetic Coupling via the Spin‐Polarization Mechanism (Chem. Eur. J. 33/2007) (2007) (0)
- A New Route to Ring‐Fused Pyrazines: Imidazo[4,5‐b]quinoxalines by a Simple Oxidation—Annulation Sequence. (2010) (0)
- Recent research directions in Fribourg: nuclear dynamics in resonances revealed by 2-dimensional EEL spectra, electron collisions with ionic liquids and electronic excitation of pyrimidine (2016) (0)
- Report on the Workshop CATALYSIS FROM FIRST PRINCIPLES (2009) (0)
- Fixing a Failure of Density Functional Theory (2019) (0)
- Poly(amine/imine) Dendrimers Bearing Planar Chiral Terminal Groups‐ Synthesis and Chiroptical Properties (1997) (0)
- Trifluoromethyl Silicon Compounds with Geminal Nitrogen Donor Centers (2005) (0)
- CCDC 689996: Experimental Crystal Structure Determination (2009) (0)
- A diuranium carbide cluster stabilized inside a C80 fullerene cage (2018) (0)
- Orthoesters versus 2‐O‐Acyl Glycosides as Glycosyl Donors: Theoretical and Experimental Studies. (2004) (0)
- London Dispersion Effects in a Distannene/Tristannane Equilibrium: Energies of their Interconversion and the Suppression of the Monomeric Stannylene Intermediate. (2023) (0)
- ctured peptoids and formation of hetero-bimetallic peptoid complexes upon side-chain-to-metal coordination † (2018) (0)
- The Addition Patterns of C60 Trisadducts Involving the Positional Relationships e and trans‐n (n = 2—4): Isolation, Properties, and Determination of the Absolute Configuration of Tris(malonates) and Tris[bis(oxazolines)]. (2000) (0)
- “Gelaender” Helical Molecules. (1999) (0)
- Optimization of the r2SCAN-3c Composite Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets (2022) (0)
- Back Cover: Heterobifunctional Rotaxanes for Asymmetric Catalysis (Angew. Chem. Int. Ed. 13/2020) (2020) (0)
- CCDC 1500866: Experimental Crystal Structure Determination (2016) (0)
- DFT Studies on Molecular and Electronic Structures of Cationic Carbene Complexes [ L 2 ( 5C 5 H 5 ) Fe (2009) (0)
- HOT ARTICLES : Matrix infrared spectroscopic and density functional theoretical investigations on thorium and uranium atom reactions with dimethyl ether (2011) (0)
- Cover Picture: Amide‐Substituted Titanocenes in Hydrogen‐Atom Transfer Catalysis (Angew. Chem. Int. Ed. 4/2016) (2016) (0)
- Frustrated Lewis Pair‐Catalyzed Cycloisomerization of 1,5‐Enynes via a 5‐endo‐dig Cyclization/Protodeborylation Sequence. (2016) (0)
- CCDC 812021: Experimental Crystal Structure Determination (2011) (0)
- Biomimetic Aldehyde Oxidation Catalyzed by NHCs (2009) (0)
- Back Cover: Functional Mechanically Interlocked Molecules: Asymmetric Organocatalysis with a Catenated Bifunctional Brønsted Acid (Angew. Chem. Int. Ed. 38/2017) (2017) (0)
- CCDC 836275: Experimental Crystal Structure Determination (2011) (0)
- CCDC 1497790: Experimental Crystal Structure Determination (2016) (0)
- Catalytic Isomerization of Unprotected Mesoionic N‐heterocyclic Olefins and Their Lewis Adducts (2022) (0)
- Quickstart Guide to Model Structures and Interactions of Artificial Molecular Muscles with Efficient Computational Methods (2021) (0)
- xtb version 6.2.3 (2020) (0)
- Quantum Chemistry Insight into the Multifaceted Structural Properties of Two-Dimensional Covalent Organic Frameworks (2023) (0)
- A Primary Acyl Phosphine Stabilized by a Phosphonium Ylide. (2021) (0)
- Synthesis of Optically Active 2‐Fluoroalk‐1‐en‐3‐yl Esters and Chirality Transfer in Their Claisen‐Type Rearrangements. (2008) (0)
- Diazene Chemistry: Metal-Free Models of N2 Reduction Intermediates. (2023) (0)
- Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements - the HS13L benchmark set. (2022) (0)
- Electrons and ionic liquids – a novel approach to study electron scattering of nonvolatile compounds (2015) (0)
- Photoredox Catalyzed Single C-F Bond Activation of Trifluoromethyl Ketones: A Solvent Controlled Divergent Access of gem-Difluoromethylene Containing Scaffolds. (2022) (0)
- Design of transition metal complexes containing a P-E radical motif (2023) (0)
- Solid‐State NMR as a Spectroscopic Tool for Characterizing Phosphane‐Borane Frustrated Lewis Pairs (2014) (0)
- Latest developments and applications of double-hybrid density functionals (2008) (0)
- C−H Deprotonation and C=C Hydrogenation of N‐Heterocyclic Olefin with Calcium Hydride Complexes: Cooperative Ca−H−Ca Bridge versus Terminal Ca−H bond (2022) (0)
- CCDC 1497789: Experimental Crystal Structure Determination (2016) (0)
- The Non‐Ancillary Nature of Trimethylsilylamide Substituents in Boranes and Borinium Cations (2022) (0)
- Cover Picture: Highly Strained 2,3‐Bridged 2H‐Azirines at the Borderline of Closed‐Shell Molecules (Chem. Eur. J. 4/2011) (2011) (0)
- Reactions of Unsaturated Azides. Part 20. Experimental and Theoretical Characterization of the Valence Isomerization of Bi‐2H‐azirin‐2‐yls to Diazabenzenes. (2006) (0)
- Reactions of Frustrated Lewis Pairs with Chloro‐Diazirines: Cleavage of N=N Double Bonds (2022) (0)
- CCDC 1498340: Experimental Crystal Structure Determination (2016) (0)
- Acid‐Catalyzed Carbene Transfer from Diazo Compounds: Carbocation versus Carbene as Key Intermediate (2022) (0)
- Asymmetric Intramolecular Hydroacylation of Unactivated Alkenes (2011) (0)
- Application of London Dispersion Corrected Density Functional Theory for Non-Covalent Ion-π Interactions (2020) (0)
- Using Dispersion‐Corrected Density Functional Theory to Understand Supramolecular Binding Thermodynamics (2015) (0)
- The structure of phenol-Arn „n =1,2) clusters in their S0 and S1 states (2015) (0)
- s T D A A Program Package to calculate Excited States via a simplified Tamm-Dancoff Approximation to TD-DFT Version 1 . 6 User Manual (2018) (0)
- Quantum Chemistry of FLPs and Their Activation of Small Molecules: Methodological Aspects (2014) (0)
- Computational study of ground‐state properties of μ2‐bridged group 14 porphyrinic sandwich complexes (2022) (0)
- Efficient Asymmetric Synthesis of Reissert Compounds (2003) (0)
- CCDC 1500867: Experimental Crystal Structure Determination (2016) (0)
- grimme-lab/xtb: xtb version 6.3.0 (2020) (0)
- Frustrated Lewis Pair Neighbors at the Xanthene Framework: Epimerization at Phosphorus and Cooperative Formation of Macrocyclic Adduct Structures. (2021) (0)
- Titelbild: Amid‐substituierte Titanocene für die H‐Atom‐Transfer‐Katalyse (Angew. Chem. 4/2016) (2016) (0)
- [4+1] cyclization of α-diazo esters and mesoionic N-heterocyclic olefins. (2023) (0)
- Rücktitelbild: Heterobifunctional Rotaxanes for Asymmetric Catalysis (Angew. Chem. 13/2020) (2020) (0)
- Theoretische Chemie 2000 (2001) (0)
- Titelbild: Reversible, nicht metallunterstützte Bindung von Kohlendioxid durch frustrierte Lewis‐Paare (Angew. Chem. 36/2009) (2009) (0)
- Contents list. (2016) (0)
- Large Molecules — Small Energies: Challenges for Contemporary Quantum Chemistry (2010) (0)
- Quantum chemical calculation of the vapor pressure of volatile and semi volatile organic compounds. (2022) (0)
- Computertomographische Messungen des koronaren Blutflusses (2005) (0)
- High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra. (2021) (0)
- grimme-lab/xtb: xtb version 6.3.2 (2020) (0)
- Frontispiz: Ein achtkerniger metallosupramolekularer Würfel mit Spin-Crossover-Eigenschaften (2017) (0)
- Synthesis of phosphiranes via organoiron-catalyzed phosphinidene transfer to electron-deficient olefins (2022) (0)
- Masthead (Adv. Theory Simul. 2/2023) (2023) (0)
- Veränderungen der Wirbelsäule unter Bisphosphonat-Therapie im Kindes- und Jugendalter (2009) (0)
- THE FIRST 1,10-DIAZA2.2METACYCLOPHANES : STRAINED MEDIUM MEMBERED HETEROCYCLES (1998) (0)
- Comprehensive Experimental and Theoretical Studies of Configurationally Labile Epimeric Diamine Complexes of a-Lithiated Benzyl Carbamates Studies of Diamine Complexes of a-Lithiated Benzyl Carbamates (2008) (0)
- HFIP‐Assisted Single C–F Bond Activation of Trifluoromethyl Ketones using Visible‐Light Photoredox Catalysis (2021) (0)
- In-vitro Messungen des koronaren Blutflusses mittels 16- und 64-Schicht-CT an einem Schlauchmodell (2007) (0)
- A Radical Tandem Reaction with Homolytic Cleavage of a Ti—O Bond. (2003) (0)
- Masthead (Adv. Theory Simul. 1/2023) (2023) (0)
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