Martin Kaupp

Martin Kaupp's AcademicInfluence.com Rankings

Martin Kaupp

Chemistry

#3584

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#4613

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Quantum Chemistry

#45

World Rank

#45

Historical Rank

chemistry Degrees

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Chemistry

Martin Kaupp's Degrees

PhD Chemistry University of Würzburg

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Martin Kaupp'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

Calculation of NMR and EPR parameters : theory and applications (2004) (681)
Pseudopotential approaches to Ca, Sr, and Ba hydrides. Why are some alkaline earth MX2 compounds bent? (1991) (457)
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations (2020) (341)
How Do Spin–Orbit-Induced Heavy-Atom Effects on NMR Chemical Shifts Function? Validation of a Simple Analogy to Spin–Spin Coupling by Density Functional Theory (DFT) Calculations on Some Iodo Compounds (1998) (243)
Exciton trapping in pi-conjugated materials: a quantum-chemistry-based protocol applied to perylene bisimide dye aggregates. (2008) (240)
The DFT route to NMR chemical shifts (1999) (198)
A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes (1999) (196)
From bis(silylene) and bis(germylene) pincer-type nickel(II) complexes to isolable intermediates of the nickel-catalyzed Sonogashira cross-coupling reaction. (2013) (175)
A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equation. (2008) (174)
Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators (2000) (156)
A reliable quantum-chemical protocol for the characterization of organic mixed-valence compounds. (2009) (151)
The highest oxidation states of the transition metal elements (2009) (149)
Calculation of electronic g‐tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin‐orbit operators (2002) (136)
The question of bending of the alkaline earth dihalides MX2 (M = beryllium, magnesium, calcium, strontium, barium; X = fluorine, chlorine, bromine, iodine). An ab initio pseudopotential study (1991) (123)
Where is the spin? Understanding electronic structure and g-tensors for ruthenium complexes with redox-active quinonoid ligands. (2005) (121)
Mercury is a transition metal: the first experimental evidence for HgF(4). (2007) (113)
From silicon(II)-based dioxygen activation to adducts of elusive dioxasiliranes and sila-ureas stable at room temperature. (2010) (112)
Quantum-chemical insights into mixed-valence systems: within and beyond the Robin-Day scheme. (2014) (109)
Carboalumination of a chromium–chromium quintuple bond. (2009) (107)
13C NMR study of halogen bonding of haloarenes: measurements of solvent effects and theoretical analysis. (2004) (106)
"Non-VSEPR" Structures and Bonding in d(0) Systems. (2001) (106)
Relativistic four-component DFT calculations of 1H NMR chemical shifts in transition-metal hydride complexes: unusual high-field shifts beyond the Buckingham-Stephens model. (2011) (105)
Computational and spectroscopic studies of organic mixed-valence compounds: where is the charge? (2011) (104)
Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies. (2016) (104)
Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes (2000) (102)
Ab initio study of structures and stabilities of substituted lead compounds. Why is inorganic lead chemistry dominated by PbII but organolead chemistry by PbIV (1993) (95)
Understanding ground- and excited-state properties of perylene tetracarboxylic acid bisimide crystals by means of quantum chemical computations. (2009) (94)
Theoretical and experimental study of diamagnetic and paramagnetic products from thermal and light-induced alkyl transfer between zinc or magnesium dialkyls and 1,4-diaza-1,3-butadiene substrates (1991) (93)
The role of radial nodes of atomic orbitals for chemical bonding and the periodic table (2007) (92)
A thermochemically competitive local hybrid functional without gradient corrections. (2007) (91)
Metal–Metal Distances at the Limit: Cr–Cr 1.73 Å – the Importance of the Ligand and its Fine Tuning (2009) (89)
Introduction: The Quantum Chemical Calculation of NMR and EPR Parameters (2004) (88)
Activation of ammonia by a Si=O double bond and formation of a unique pair of sila-hemiaminal and silanoic amide tautomers. (2010) (86)
Combining NMR spectroscopy and quantum chemistry as tools to quantify spin density distributions in molecular magnetic compounds (2009) (85)
Spin–orbit corrections to NMR shielding constants from density functional theory. How important are the two-electron terms? (1998) (85)
Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: validation on 3d metallocenes. (2007) (83)
Local hybrid exchange-correlation functionals based on the dimensionless density gradient (2007) (83)
Reversible [4Fe-3S] cluster morphing in an O(2)-tolerant [NiFe] hydrogenase. (2014) (79)
A neutral, monomeric germanium(I) radical. (2011) (77)
Breakdown of Bond Length-Bond Strength Correlation: A Case Study This work was supported by Deutsche Forschungsgemeinschaft and by Fonds der Chemischen Industrie. (2000) (77)
Study of relativistic effects on nuclear shieldings using density-functional theory and spin–orbit pseudopotentials (2001) (77)
Insight into the mechanism of carbonyl hydrosilylation catalyzed by Brookhart's cationic iridium(III) pincer complex. (2014) (76)
Impact of molecular flexibility on binding strength and self-sorting of chiral π-surfaces. (2011) (75)
Interpretation of 13C NMR chemical shifts in halomethyl cations. On the importance of spin-orbit coupling and electron correlation (1997) (73)
Dominance of Linear 2-Coordination in Mercury Chemistry: Quasirelativistic and Nonrelativistic ab Initio Pseudopotential Study of (HgX2)2 (X = F, Cl, Br, I, H) (1994) (73)
Reliable Quantum Chemical Prediction of the Localized/Delocalized Character of Organic Mixed-Valence Radical Anions. From Continuum Solvent Models to Direct-COSMO-RS. (2012) (71)
Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory. (2004) (70)
ORIGIN OF THE UNIQUE STABILITY OF CONDENSED-PHASE HG22+. AN AB INITIO INVESTIGATION OF MI AND MII SPECIES (M = ZN, CD, HG) (1994) (69)
Chemistry is about energy and its changes: A critique of bond-length/bond-strength correlations (2017) (68)
Density functional calculations of (55)Mn, (14)N and (13)C electron paramagnetic resonance parameters support an energetically feasible model system for the S(2) state of the oxygen-evolving complex of photosystem II. (2010) (68)
Local hybrid functionals: an assessment for thermochemical kinetics. (2007) (68)
Density functional calculations of electronic g-tensors for semiquinone radical anions. The role of hydrogen bonding and substituent effects. (2002) (68)
The structural variations of monomeric alkaline earth MX2 compounds (M = Ca, Sr, Ba; X = Li, BeH, BH2, CH3, NH2, OH, F). An ab initio pseudopotential study (1992) (68)
Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond (2018) (67)
Giant spin-orbit effects on NMR shifts in diamagnetic actinide complexes: guiding the search of uranium(VI) hydride complexes in the correct spectral range. (2012) (67)
Relationships in the Rotational Barriers of All Group 14 Ethane Congeners H3X-YH3 (X, Y = C, Si, Ge, Sn, Pb). Comparisons of ab Initio Pseudopotential and All-Electron Results (1992) (65)
Calculation of ligand NMR chemical shifts in transition-metal complexes using ab initio effective-core potentials and density functional theory (1995) (65)
Oxidation state +IV in group 12 chemistry. Ab initio study of zinc(IV), cadmium(IV), and mercury(IV) fluorides (1994) (64)
Structure of the oxygen-rich cluster cation Al2O7+ and its reactivity toward methane and water. (2011) (64)
Mixed-valence ruthenium complexes rotating through a conformational Robin-Day continuum. (2014) (64)
Importance of the correlation contribution for local hybrid functionals: range separation and self-interaction corrections. (2012) (63)
Relativistic two-component calculations of electronic g-tensors that include spin polarization. (2005) (63)
Scalar Relativistic Effects on 17O NMR Chemical Shifts in Transition-Metal Oxo Complexes. An ab Initio ECP/DFT Study (1995) (60)
Density functional analysis of 13C and 1H chemical shifts and bonding in mercurimethanes and organomercury hydrides: The role of scalar relativistic, spin-orbit, and substituent effects (1998) (59)
The family of ferrocene-stabilized silylium ions: synthesis, 29Si NMR characterization, Lewis acidity, substituent scrambling, and quantum-chemical analyses. (2013) (59)
Squaraine dyes as efficient coupling bridges between triarylamine redox centres. (2011) (58)
Combined Spectroscopic and Quantum Chemical Study of [trans-Ru(C≡CC6H4R1‑4)2(dppe)2]n+ and [trans-Ru(C≡CC6H4R1‑4)(C≡CC6H4R2‑4)(dppe)2]n+ (n = 0, 1) Complexes:Interpretations beyond the Lowest Energy Conformer Paradigm (2014) (58)
The calculation of 17O chemical shielding in transition metal oxo complexes. I. Comparison of DFT and ab initio approaches, and mechanisms of relativity-induced shielding (1997) (57)
From local hybrid functionals to "localized local hybrid" potentials: formalism and thermochemical tests. (2006) (57)
Scalar relativistic calculations of hyperfine coupling tensors using the Douglas-Kroll-Hess method with a finite-size nucleus model. (2004) (57)
Relativistic Effects on NMR Chemical Shifts (2004) (57)
Density functional study of EPR parameters and spin-density distribution of azurin and other blue copper proteins. (2007) (56)
Formation and characterization of the iridium tetroxide molecule with iridium in the oxidation state +VIII. (2009) (56)
A rare uranyl(VI)-alkyl ate complex [Li(DME)1.5]2[UO2(CH2SiMe3)4] and its comparison with a homoleptic uranium(VI)-hexaalkyl. (2013) (56)
Gaseous Mercury(IV) Fluoride, HgF4: An Ab Initio Study (1993) (55)
Synthesis and bonding in carbene complexes of an unsymmetrical dilithio methandiide: a combined experimental and theoretical study. (2013) (55)
Mechanism of the cooperative Si–H bond activation at Ru–S bonds (2015) (55)
The Structure of XeF6 and of Compounds Isoelectronic with It. A Challenge to Computational Chemistry and to the Qualitative Theory of the Chemical Bond (1996) (54)
Calculation of zero-field splitting parameters: comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach. (2006) (52)
Refining the interpretation of near-infrared band shapes in a polyynediyl molecular wire. (2013) (52)
A Relativistic Quantum-Chemical Analysis of the trans Influence on (1)H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes. (2015) (52)
A Density Functional Study of EPR Parameters for Vanadyl Complexes Containing Schiff Base Ligands (2001) (51)
ReSpect: Relativistic spectroscopy DFT program package. (2020) (51)
The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density (2003) (51)
SYSTEMATIC EXPERIMENTAL AND QUANTUM CHEMICAL INVESTIGATION INTO THE STRUCTURES, THE STABILITY, AND THE SPECTROSCOPIC PROPERTIES OF ALKYLINDIUM(I) COMP OUNDS: TETRAMERIC IN4C(SIMERR')34 VERSUS MONOMERIC INC(SIMERR')3 DERIVATIVE S (1998) (51)
Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table. (2020) (50)
Towards improved local hybrid functionals by calibration of exchange-energy densities. (2014) (50)
Structure of the Nucleotide Radical Formed during Reaction of CDP/TTP with the E441Q-α2β2 of E. coli Ribonucleotide Reductase (2008) (49)
Efficient Self-Consistent Implementation of Local Hybrid Functionals. (2015) (49)
Development of a TDDFT-Based Protocol with Local Hybrid Functionals for the Screening of Potential Singlet Fission Chromophores. (2017) (48)
Validation study of meta-GGA functionals and of a model exchange–correlation potential in density functional calculations of EPR parameters (2002) (48)
Jacobsen's catalyst for hydrolytic kinetic resolution: structure elucidation of paramagnetic Co(III) salen complexes in solution via combined NMR and quantum chemical studies. (2009) (47)
A trimetallic gold boride complex with a fluxional gold-boron bond. (2009) (46)
Has AuF7 been made? (2006) (46)
The Structure of Hexamethyltungsten, W(CH3)6: Distorted Trigonal Prismatic with C3 Symmetry (1996) (46)
[Pb5{Mo(CO)3}2]4-: a complex containing a planar Pb5 unit. (2005) (45)
Spin-orbit effects on hyperfine coupling tensors in transition metal complexes using hybrid density functionals and accurate spin-orbit operators (2004) (45)
Pseudo-Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP-12 from First Principles. (2016) (44)
Formal Oxidation State versus Partial Charge—A Comment (1995) (44)
What can we learn from the adiabatic connection formalism about local hybrid functionals? (2008) (43)
Synthesis, reactivity, and electronic structure of [n]vanadoarenophanes: an experimental and theoretical study. (2008) (43)
The PI4+ cation has an extremely large negative 31P nuclear magnetic resonance chemical shift, due to spin–orbit coupling: A quantum-chemical prediction and its confirmation by solid-state nuclear magnetic resonance spectroscopy (1999) (41)
Ab initio molecular dynamics simulations and g-tensor calculations of aqueous benzosemiquinone radical anion: effects of regular and "T-stacked" hydrogen bonds. (2004) (41)
Scalar relativistic calculations of hyperfine coupling tensors using the Douglas–Kroll–Hess method with a finite-size nucleus model (2006) (41)
Validation of density functional methods for computing structures and energies of mercury(iv) complexesElectronic supplementary information (ESI) available: Structure of transition state for HgH4 dissociation and tables with CP-connections and transition state structures. See http://www.rsc.org/supp (2004) (41)
Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects. (2015) (40)
Predicting the localized/delocalized character of mixed-valence diquinone radical anions. Toward the right answer for the right reason. (2012) (40)
Structure of the nitrogen-centered radical formed during inactivation of E. coli ribonucleotide reductase by 2'-azido-2'-deoxyuridine-5'-diphosphate: trapping of the 3'-ketonucleotide. (2005) (40)
Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g-tensor and hyperfine tensor. (2006) (39)
Advances in local hybrid exchange‐correlation functionals: from thermochemistry to magnetic‐resonance parameters and hyperpolarizabilities (2011) (39)
Local hybrid functionals with an explicit dependence on spin polarization. (2009) (39)
The function of photosystem I. Quantum chemical insight into the role of tryptophan-quinone interactions. (2002) (38)
Efficient Semi-numerical Implementation of Global and Local Hybrid Functionals for Time-Dependent Density Functional Theory. (2015) (38)
Understanding structure and bonding in early actinide 6d(0)5f0 MX6q (M = Th-Np; X = H, F) complexes in comparison with their transition metal 5d0 analogues. (2005) (38)
Insights into trans-Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes. (2017) (37)
Do low-coordinated Group 1-3 cations Mn+Lm (Mn+ = potassium, rubidium cesium, calcium, strontium, barium, scandium, yttrium, lanthanum; L = ammonia, water, hydrogen fluoride; m = 1-3) with a formal noble-gas electron configuration favor regular or abnormal shapes? (1992) (37)
Ab Initio ECP/DFT Calculation and Interpretation of Carbon and Oxygen NMR Chemical Shift Tensors in Transition-Metal Carbonyl Complexes† (1996) (36)
Synthesis, structure, and reactivity of borole-functionalized ferrocenes. (2012) (36)
Diphosphines with strongly polarized P-P bonds: hybrids between covalent molecules and donor-acceptor adducts with flexible molecular structures. (2009) (36)
Silicon Analogues of the RXR‐Selective Retinoid Agonist SR11237 (BMS649): Chemistry and Biology (2009) (36)
A combined computational and spectroelectrochemical study of platinum-bridged bis-triarylamine systems. (2014) (36)
Iron versus Ruthenium: Clarifying the Electronic Differences between Prototypical Mixed-Valence Organometallic Butadiyndiyl Bridged Molecular Wires (2018) (35)
Multifrequency EPR study and density functional g-tensor calculations of persistent organorhenium radical complexes. (2002) (35)
New Zwitterionic Spirocyclic λ5Si-Silicates with an SiX4C Skeleton (X = S, O) Containing Two Ligands of the Dithiolato(2−) or Diolato(2−) Type: Synthesis, Structure, and Bonding Situation§ (2003) (34)
Phosphorus chemical shifts in a nucleic acid backbone from combined molecular dynamics and density functional calculations. (2010) (33)
Novel Complexes with a Short Tungsten–Phosphorus Triple Bond (1999) (33)
Comparative analysis of electron-density and electron-localization function for dinuclear manganese complexes with bridging boron- and carbon-centered ligands. (2009) (33)
Construction of local hybrid exchange-correlation potentials and their evaluation for nuclear shielding constants (2004) (33)
From Silylone to an Isolable Monomeric Silicon Disulfide Complex. (2015) (33)
Alkylation Reactions of dialkylzinc Compounds with 1,4-Diaza-1,3-butadienes : Cationic and Radical Anionic Organozinc intermediates. Molecular Structure of the Cationic Organozinc Species [MeZn(t-BuN=CHCH=N-t-Bu)]O3SCF3 and Me2Zn(bpy)(bpy = 2,2-Bipyridine) (1994) (33)
Sn6(PR)6], [Sn3(Pr)2, and [Cu24(PR)12] (R = Triorganoisilyl): New Tin and Copper Phosphanediyl Clusters†‡ (1997) (33)
Probing Interactions of N-Donor Molecules with Open Metal Sites within Paramagnetic Cr-MIL-101: A Solid-State NMR Spectroscopic and Density Functional Theory Study. (2018) (32)
In situ study on the wet chemical synthesis of nanoscopic Pt colloids by "reductive stabilization" (2003) (32)
On ammonia binding to the oxygen-evolving complex of photosystem II: a quantum chemical study. (2014) (32)
Solid-state nuclear magnetic resonance spectroscopic and quantum chemical investigation of 13C and 17O chemical shift tensors, 17O nuclear quadrupole coupling tensors, and bonding in transition-metal carbonyl complexes and clusters (1998) (31)
The Nonoctahedral Structures of d0, d1, and d2 Hexamethyl Complexes (1998) (31)
Solvent effects on g-tensors of semiquinone radical anions: polarizable continuum versus cluster models (2004) (31)
Completing the Heterocubane Family [Cp*AlE]4 (E = O, S, Se, and Te) by Selective Oxygenation and Sulfuration of [Cp*Al]4: Density Functional Theory Calculations of [Cp*AlE]4 and Reactivity of [Cp*AlO]4 toward Hydrolysis. (2016) (31)
Communication: A non-empirical correlation factor model for the exchange-correlation energy. (2014) (31)
The Cluster Anion Si94. (1998) (31)
Assessment of higher-order spin–orbit effects on electronic g-tensors of d1 transition-metal complexes by relativistic two- and four-component methods (2011) (30)
Calculation of 19F NMR chemical shifts in uranium complexes using density functional theory and pseudopotentials (2005) (30)
An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone. (2017) (29)
Can weakly coordinating anions stabilize mercury in its oxidation state +IV? (2005) (29)
On the lack of correlation between bond lengths, dissociation energies, and force constants: the fluorine-substituted ethane homologues ☆ (2004) (29)
Experimental and theoretical studies of alkaline-earth metal coordination : X-ray crystal structures of calcium, strontium, and barium carbazoles and ab initio model calculations (1992) (29)
Reaction of pentadienyl complexes with metal carbonyls: Synthetic, structural, and theoretical studies of metallabenzene π-complexes (2003) (29)
Computational studies of electron paramagnetic resonance parameters for paramagnetic molybdenum complexes. 1. Method validation on small and medium-sized systems. (2007) (29)
Rational Control of Conformational Distributions and Mixed-Valence Characteristics in Diruthenium Complexes. (2016) (28)
Design of exchange-correlation functionals through the correlation factor approach. (2015) (28)
Interpretation of NMR Chemical Shifts (2004) (28)
Biomimetic [2Fe-2S] clusters with extensively delocalized mixed-valence iron centers. (2015) (28)
Evaluation of a combination of local hybrid functionals with DFT-D3 corrections for the calculation of thermochemical and kinetic data. (2011) (28)
“Unexpected” 29Si NMR Chemical Shifts in Heteroatom-Substituted Silyllithium Compounds: A Quantum-Chemical Analysis (2004) (28)
Quantum chemical study of trivalent group 12 fluorides. (2008) (28)
Density functional theory study of the oxoperoxo vanadium(V) complexes of glycolic acid. Structural correlations with NMR chemical shifts. (2009) (27)
Interpretation of 31P‐NMR Coordination Shifts for Phosphane Ligands. Ab Initio ECP/DFT Study of Chemical Shift Tensors in M(CO)5L [M = Cr, Mo, W; L = PH3, P(CH3)3, PF3, PCl3] (1996) (27)
Neutral penta- and hexacoordinate silicon(IV) complexes containing two bidentate ligands derived from the alpha-amino acids (S)-alanine, (S)-phenylalanine, and (S)-tert-leucine. (2010) (27)
Synthesis and structure of a ferrocenylboron dication. (2008) (27)
Revising the highest oxidation states of the 5d elements: the case of iridium(+VII). (2006) (26)
Validation of broken-symmetry density functional methods for the calculation of electron paramagnetic resonance parameters of dinuclear mixed-valence MnIVMnIII complexes (2009) (26)
Computational studies of EPR parameters for paramagnetic molybdenum complexes. II. Larger MoV systems relevant to molybdenum enzymes. (2007) (26)
Disila-Phantolide and Derivatives: Synthesis and Olfactory Characterization of Silicon-Containing Derivatives of the Musk Odorant Phantolide§ (2009) (26)
Stable CI3+ salts and attempts to prepare CHI2+ and CH2I+. (2008) (25)
Trigonal prismatic or not trigonal prismatic? On the mechanisms of oxygen-atom transfer in molybdopterin-based enzymes. (2004) (25)
Localized hybrid exchange‐correlation potentials for Kohn–Sham DFT calculations of NMR and EPR parameters (2005) (25)
Synthesis, Crystal Structure, EPR and DFT Studies, and Redox Properties of [2]Tetramethyldisilacobaltocenophane (2008) (25)
Giant spin-orbit effects on 1H and 13C NMR shifts for uranium(vi) complexes revisited: role of the exchange-correlation response kernel, bonding analyses, and new predictions. (2016) (25)
Can zinc really exist in its oxidation state +III? (2012) (25)
Car-Parrinello molecular dynamics simulations and EPR property calculations on aqueous ubisemiquinone radical anion (2008) (25)
On the Relation between π Bonding, Electronegativity, and Bond Angles in High‐Valent Transition Metal Complexes (1999) (25)
g Tensor and Spin Density of the Modified Tyrosyl Radical in Galactose Oxidase: A Density Functional Study (2003) (25)
A Heterotopically Chelated Low-Valent Lead Amide (2005) (25)
Gauge effects in local hybrid functionals evaluated for weak interactions and the GMTKN30 test set (2016) (24)
A local hybrid functional with wide applicability and good balance between (de)localization and left-right correlation. (2020) (24)
Neutral Metal Atoms Acting as a Leaving Group in Gas-Phase SN2 Reactions: M(CH3)+ + NH3 → CH3NH3+ + M (M = Zn, Cd, Hg) (2012) (24)
An efficient coupled-perturbed Kohn-Sham implementation of NMR chemical shift computations with local hybrid functionals and gauge-including atomic orbitals. (2020) (24)
Protein-cofactor interactions and EPR parameters for the Q(H) quinone binding site of quinol oxidase. A density functional study. (2006) (24)
Pressure-induced phase transition in CsGeBr3 studied by X-ray diffraction and Raman spectroscopy (1995) (24)
Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K. (2018) (24)
"Inverted" Sodium-Lithium Electronegativity: Polarity and Metalation Energies of Organic and Inorganic Alkali-Metal Compounds (1993) (24)
Implementation of Molecular Gradients for Local Hybrid Density Functionals Using Seminumerical Integration Techniques. (2016) (23)
Lessons from the Spin-Polarization/Spin-Contamination Dilemma of Transition-Metal Hyperfine Couplings for the Construction of Exchange-Correlation Functionals. (2018) (23)
Unusual silicon coordination polyhedra: non-VSEPR structures of zwitterionic lambda5-Si silicon(IV) complexes with an SiS2N2C or SiS2O2C skeleton. (2007) (23)
Understanding the conformational dependence of spin-spin coupling constants: through-bond and through-space J(31P,31P) coupling in tetraphosphane-1,4-diides [M(L)x]2[P4R4]. (2005) (23)
Ab Initio Comparison of the (MX2)2 Dimers (M = Zn, Cd, Hg; X = F, Cl, H) and Study of Relativistic Effects in Crystalline HgF2 (1994) (23)
New route to 1-thia-closo-dodecaborane(11), closo-1-SB11H11, and its halogenation reactions. The effect of the halogen on the dipole moments and the NMR spectra and the importance of spin-orbit coupling for the 11B chemical shifts. (2006) (23)
Characteristic spin-orbit induced 1H(CH2) chemical shifts upon deprotonation of group 9 polyamine aqua and alcohol complexes. (2009) (23)
Extended Car–Parrinello molecular dynamics and electronic g‐tensors study of benzosemiquinone radical anion (2005) (23)
The role of π‐type nonbonding orbitals for spin–orbit induced NMR chemical shifts: DFT study of 13C and 19F shifts in the series CF3IFn (n=0, 2, 4, 6) (1999) (23)
Redox-dependent structural transformations of the [4Fe-3S] proximal cluster in O2-tolerant membrane-bound [NiFe]-hydrogenase: a DFT study. (2013) (23)
On the self-consistent implementation of general occupied-orbital dependent exchange-correlation functionals with application to the B05 functional. (2009) (22)
Pico-meter resolution structure of the coordination sphere in the metal-binding site in a metalloprotein by NMR. (2020) (22)
Computation of hyperfine tensors for dinuclear Mn(III) Mn(IV) complexes by broken-symmetry approaches: anisotropy transfer induced by local zero-field splitting. (2011) (21)
Extended Benchmark Set of Main-Group Nuclear Shielding Constants and NMR Chemical Shifts and Its Use to Evaluate Modern DFT Methods. (2021) (21)
Unrestricted open-shell Kohn–Sham scheme with local hybrid exchange-correlation potentials: improved calculation of electronic g-tensors for transition-metal complexes (2004) (21)
Nuclear shielding constants from localized local hybrid exchange-correlation potentials (2007) (21)
Oxoperoxo vanadium(V) complexes of L-lactic acid: density functional theory study of structure and NMR chemical shifts. (2008) (21)
New approaches for the calibration of exchange-energy densities in local hybrid functionals. (2016) (21)
The peculiar coordination of barium: ab initio study of the molecular and electronic structures of the Group II dihydride dimers M2H4 (M = magnesium, calcium, strontium, barium) (1993) (20)
Syntheses, Spectroelectrochemical Studies, and Molecular and Electronic Structures of Ferrocenyl Ene-diynes (2013) (20)
On the Covalent vs. Charge-Shift Nature of the Metal-Metal Bond in Transition Metal Complexes: A Unified Understanding. (2020) (20)
Relativistic two-component calculations of electronic g-tensor for oxo-molybdenum(V) and oxo-tungsten(V) complexes: The important role of higher-order spin-orbit contributions (2009) (20)
NMR Chemical‐Shift Anomaly and Bonding in Piano‐Stool Carbonyl and Related Complexes–an Ab Initio ECP/DFT Study (1996) (19)
Analysis of 13C and 17O Chemical Shift Tensors and an ELF View of Bonding in Fe2(CO)9 and Rh6(CO)16 (1996) (19)
Spin-orbit-induced anomalous pH-dependence in (1)H NMR spectra of Co(III) amine complexes: a diagnostic tool for structure elucidation. (2004) (19)
Characterization of hydrogen-substituted silylium ions in the condensed phase (2019) (19)
Scalar Relativistic Effects on 17O NMR Chemical Shifts in Transition-Metal Oxo Complexes. An ab Initio ECP/DFT Study. [Erratum to document cited in CA122:254385] (1995) (19)
Understanding Structure Formation in Organolithium Compounds: An Experimental and Quantum-Chemical Approach† (2013) (18)
Electronic g-Tensors of Semiquinones in Photosynthetic Reaction Centers. A Density Functional Study (2004) (18)
Is Allred's [Hg(cyclam)]3+ a true mercury(III) complex? (2008) (18)
The Coordination Chemistry of the CF Group of Fluorocarbons: Thermodynamic Data and Ab Initio Calculations on CF–Metal Ion Interactions (1999) (18)
Hyperfine coupling tensors of the benzosemiquinone radical anion from Car-Parrinello molecular dynamics. (2007) (18)
Mercury Is a Transition Metal: The First Experimental Evidence for HgF4. (2008) (17)
Density functional study of electron paramagnetic resonance parameters and spin density distributions of dicopper(I) complexes with bridging azo and tetrazine radical-anion ligands. (2006) (17)
Quantum-Chemical Approach to NMR Chemical Shifts in Paramagnetic Solids Applied to LiFePO4 and LiCoPO4. (2018) (17)
High-valent technetium fluorides. Does TcF7 exist? (2007) (17)
[Al2O4](-), a Benchmark Gas-Phase Class II Mixed-Valence Radical Anion for the Evaluation of Quantum-Chemical Methods. (2016) (17)
Elucidating mechanisms in haem copper oxidases: the high-affinity QH binding site in quinol oxidase as studied by DONUT-HYSCORE spectroscopy and density functional theory. (2011) (17)
Pseudopotential calculations for methyl compounds of zinc and magnesium (1990) (17)
The [Sn5]2- Cluster Compound [K-(2,2,2-crypt)]2Sn5 - Synthesis, Crystal Structure, Raman Spectrum, and Hierarchical Relationship to CaIn2 (1999) (17)
Characterisation of the tetrahalophosphonium cations PBrnI4 − n+ (0 ≤ n ≤ 4) by 31P MAS NMR, IR and Raman spectroscopy and the crystal structures of PI4+AlCl4−, PI4+AlBr4− and PI4+GaI4− (2001) (16)
Taming Silicon Congeners of CO and CO2 : Synthesis of Monomeric SiII and SiIV Chalcogenide Complexes. (2017) (16)
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022) (16)
Validation of the direct-COSMO-RS solvent model for Diels-Alder reactions in aqueous solution. (2015) (16)
Density Functional Study of 17O NMR Chemical Shift and Nuclear Quadrupole Coupling Tensors in Oxyheme Model Complexes (2000) (15)
Understanding Thermodynamic and Spectroscopic Properties of Tetragonal Mn12 Single-Molecule Magnets from Combined Density Functional Theory/Spin-Hamiltonian Calculations. (2016) (15)
On the Activation of Methane and Carbon Dioxide by [HTaO](+) and [TaOH](+) in the Gas Phase: A Mechanistic Study. (2016) (15)
Paramagnetic NMR of Phenolic Oxime Copper Complexes: A Joint Experimental and Density Functional Study. (2016) (15)
Cluster or periodic, static or dynamic--the challenge of calculating the g tensor of the solid-state glycine radical. (2011) (15)
MVO-10: A Gas-Phase Oxide Benchmark for Localization/Delocalization in Mixed-Valence Systems. (2018) (15)
Asymmetry in the Ligand Coordination Sphere of the [FeFe] Hydrogenase Active Site Is Reflected in the Magnetic Spin Interactions of the Aza-propanedithiolate Ligand (2019) (14)
Model calcium hydride CaH2(L) and calcium fluoride CaF2(L) complexes (L = neon, argon, krypton, xenon, carbon monoxide, nitrogen mol.): consequences of interactions between "inert-gas" ligands and floppy molecules (1992) (14)
Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin. (2005) (14)
Development and Implementation of Excited-State Gradients for Local Hybrid Functionals. (2019) (14)
DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids (2017) (14)
Non-collinear relativistic two-component X2C calculations of hyperfine couplings using local hybrid functionals. Importance of the high-density coordinate scaling limit. (2019) (13)
Computation of NMR Shifts for Paramagnetic Solids Including Zero-Field-Splitting and Beyond-DFT Approaches. Application to LiMPO4 (M = Mn, Fe, Co, Ni) and MPO4 (M = Fe, Co) (2019) (13)
C-H and C-F Bond Activation Reactions of Fluorinated Propenes at Rhodium: Distinctive Reactivity of the Refrigerant HFO-1234yf. (2019) (13)
The ions MCp2+ (M = scandium, lanthanum): significantly bent sandwich species (1992) (13)
The η3-Furfuryl Ligand: Plausible Catalytic Intermediates and Heterocyclic η3-Benzyl Analogues with Superior Binding Ability (2010) (13)
Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra. (2020) (13)
[TeX3]+ Cations Stabilized by the Weakly Coordinating [Al(ORF)4]− Anion: FIR Spectra, Raman Spectra, and Evaluation of an Abnormal Halogen Dependence of the 125Te NMR Chemical Shifts (2012) (13)
Where is the limit of highly fluorinated high-oxidation-state osmium species? (2006) (13)
Density Functional Calculations of EPR g- and Hyperfine-Coupling Tensors Using the Exact Two-Component (X2C) Transformation and Efficient Approximations to the Two-Electron Spin-Orbit Terms. (2019) (13)
1 Chemical Bonding of Main-Group Elements (2014) (12)
Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution. (2015) (12)
Coupled-Perturbed Scheme for the Calculation of Electronic g-Tensors with Local Hybrid Functionals. (2009) (12)
13C NMR CHEMICAL-SHIFT TENSORS OF INTERSTITIAL CARBIDES IN TRANSITION-METAL CLUSTERS CALCULATED BY DENSITY-FUNCTIONAL THEORY (1996) (12)
Hydroxy-bridged resting states of a [NiFe]-hydrogenase unraveled by cryogenic vibrational spectroscopy and DFT computations (2020) (12)
Effect of the Current Dependence of Tau-Dependent Exchange-Correlation Functionals on Nuclear Shielding Calculations. (2021) (12)
A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge-Transfer Processes in Conformationally Fluxional Mixed-Valence and Heterobimetallic Complexes. (2019) (12)
Hyperfine coupling constants of the nitrogen and phosphorus atoms: A challenge for exact-exchange density-functional and post-Hartree–Fock methods (2010) (12)
The New λ6Si-Silicate Dianion [Si(NCO)6]2−: Synthesis and Structural Characterization of [K(18-crown-6)]2[Si(NCO)6] (2007) (12)
Tetrakis(ferrocenylethynyl)ethene: Synthesis, (Spectro)electrochemical and quantum chemical characterisation (2016) (12)
Trigonal Prismatic Structure of Tris(butadiene)molybdenum and Related Complexes Revisited: Diolefin or Metallacyclopentene Coordination? (2002) (12)
NMR of Transition Metal Compounds (2002) (12)
Mechanistic aspects of CO2 activation mediated by phenyl yttrium cation: A combined experimental/theoretical study (2016) (11)
Electronic structure and reactivity of a [1],[1]disilamolybdenocenophane. (2010) (11)
Synthesis and vibrational spectroscopy of 57Fe-labeled models of [NiFe] hydrogenase: first direct observation of a nickel–iron interaction (2014) (10)
Exact Mapping from Many-Spin Hamiltonians to Giant-Spin Hamiltonians. (2018) (10)
Understanding the EPR parameters of glycine-derived radicals: the case of N-acetylglycyl in the N-acetylglycine single-crystal environment. (2007) (10)
Understanding the unusual g-values and the spin density distribution of hydrogen atoms trapped in silasesquioxanes (2002) (10)
Elemental gallium as a source of subvalent gallium units in gallium-rhodium clusters. (2003) (10)
The Mössbauer Parameters of the Proximal Cluster of Membrane-Bound Hydrogenase Revisited: A Density Functional Theory Study (2015) (10)
Modeling environmental effects on charge density distributions in polar organometallics: Validation of embedded cluster models for the methyl lithium crystal (2010) (10)
Ligand spheres in asymmetric hetero Diels-Alder reactions catalyzed by Cu(II) box complexes: experiment and modeling. (2014) (10)
Normalization of the effective exchange hole in Becke's nondynamical correlation model: Closed-form analytic representation (2006) (10)
A high-spin square planar iron(ii)-siloxide and its tetrahedral allogon - structural and spectroscopic models of Fe-zeolite sites. (2017) (9)
Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static/Dynamic Polarizabilities. (2020) (9)
Electron transfer pathways in mixed‐valence paracyclophane‐bridged bis‐triarylamine radical cations (2016) (9)
Nuclear Spin-Spin Couplings: Efficient Evaluation of Exact Exchange and Extension to Local Hybrid Functionals. (2020) (9)
A heterobimetallic approach to stabilize the elusive disulfur radical trianion ("subsulfide") S2(·3-). (2013) (9)
On Occupied-orbital Dependent Exchange-correlation Functionals: From Local Hybrids to Becke’s B05 Model (2010) (9)
Evaluation of an efficient 3D-RISM-DFT implementation as a tool for computational spectroscopy in solution. (2020) (8)
Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies? (2021) (8)
Controlled ligand distortion and its consequences for structure, symmetry, conformation and spin-state preferences of iron(II) complexes. (2015) (8)
The Unusual Fluxional Structure of Tetramethyloxotungsten: Quantum Chemical Structure Predictions for the d0 and d1 Complexes [MOR4] (M=W, Re; R=H, CH3) (1998) (8)
Ligand Effects on the Reactivity of [CoX]+ (X = CN, F, Cl, Br, O, OH) Towards CO2: Gas-Phase Generation of the Elusive Cyanoformate by [Co(CN)]+ and [Fe(CN)]+ (2018) (8)
Understanding solvent effects on hyperfine coupling constants of cyclohexadienyl radicals (2005) (8)
Reliable TDDFT Protocol Based on a Local Hybrid Functional for the Prediction of Vibronic Phosphorescence Spectra Applied to Tris(2,2'-bipyridine)-Metal Complexes. (2021) (7)
Implementation and Validation of Local Hybrid Functionals with Calibrated Exchange-Energy Densities for Nuclear Shielding Constants. (2021) (7)
Cross-Conjugated Systems Based On An (E)-Hexa-3-en-1,5-diyne-3,4-diyl Skeleton: Spectroscopic and Spectroelectrochemical Investigations. (2015) (7)
Metal-Dependent Strengthening and Weakening of M-H and M-C Bonds by an Oxo Ligand: Thermal Gas-Phase Activation of Methane by [OMH]+ and [MH]+ (M=Mo, Ti). (2017) (7)
Construction of Giant-Spin Hamiltonians from Many-Spin Hamiltonians by Third-Order Perturbation Theory and Application to an Fe3 Cr Single-Molecule Magnet. (2016) (7)
Molecular mechanical devices based on quinone-pyrrole and quinone-indole dyads: a computational study. (2006) (7)
A Silylene-Borane Lewis Pair as a Tool for Trapping a Water Molecule: Silanol Formation and Dehydrogenation. (2019) (7)
Analysis of tertiary phosphanes, arsanes, and stibanes as bridging ligands in dinuclear Group 9 complexes. (2011) (7)
Understanding the electon paramagnetic resonance parameters of protein-bound glycyl radicals. (2007) (7)
Electronic States of 2,3-Diamino-1,4-naphthoquinone and Its N-Alkylated Derivatives (2020) (7)
Structure and electron paramagnetic resonance parameters of the manganese site of concanavalin A studied by density functional methods (2008) (7)
The Structure and Stability Trends of Fluoro(methyl)plumbanes (1992) (6)
Improved Access to Organo‐Soluble Di‐ and Tetrafluoridochlorate(I)/(III) Salts (2020) (6)
Novel synthetic pathway for the production of phosgene (2021) (6)
Tracking Transient Conformational States of T4 Lysozyme at Room Temperature Combining X-ray Crystallography and Site-Directed Spin Labeling. (2016) (6)
Reactivity of the Sterically Demanding Siloxanediol Mes2 Si(OH)(μ-O)Si(OH)Mes2 Towards Water and Ether Molecules. (2017) (6)
C−H and C−F Bond Activation Reactions of Fluorinated Propenes at Rhodium: Distinctive Reactivity of the Refrigerant HFO‐1234yf (2019) (5)
Local hybrid functionals augmented by a strong-correlation model. (2021) (5)
Hubbard Trimer with Spin-Orbit Coupling: Hartree-Fock Solutions, (Non)Collinearity, and Anisotropic Spin Hamiltonian. (2019) (5)
Synthesis and redox properties of mono-, di- and tri-metallic platinum-ethynyl complexes based on the trans-Pt(C6H4N{C6H4OCH3-4}2)(CCR)(PPh3)2 motif (2015) (5)
C–P vs C–H Bond Cleavage of Triphenylphosphine at Platinum(0): Mechanism of Formation, Reactivity, Redox Chemistry, and NMR Chemical Shift Calculations of a μ-Phosphanido Diplatinum(II) Platform (2020) (5)
The preparation, characterisation and electronic structures of 2,4-pentadiynylnitrile (cyanobutadiynyl) complexes. (2013) (5)
Stable Actinide π Complexes of a Neutral 1,4‐Diborabenzene (2020) (5)
Charting No‐Man's Land in d0 Transition Metal Six‐Coordination: Structure Predictions for the Complexes [WCl5CH3], [WCl4(CH3)2], and [WCl3(CH3)3] (1999) (5)
Synthesis, structure, and bonding of novel homodinuclear cobalt and nickel borylene complexes. (2009) (5)
AB Initio and Density Functional Calculations of Electronic G-Tensors for Organic Radicals (2013) (4)
Book Review: A Chemist's Guide to Density Functional Theory. By Wolfram Koch and Max C. Holthausen. (2001) (4)
Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei. (2021) (4)
“Non‐VSEPR” Structures and Bonding in d0 Systems (2002) (4)
On the Electronic Origin of Remarkable Ligand Effects on the Reactivities of [NiL]+ Complexes (L=C6 H5 , C5 H4 N, CN) towards Methane. (2017) (4)
Synthesis, Reactivity, and Electronic Structure of a Bioinspired Heterobimetallic [Ni(μ-S2)Fe] Complex with Disulfur Monoradical character (2014) (3)
The role of -type nonbonding orbitals for spin-orbit induced NMR chemical shifts: DFT study of 13C and 19F shifts in the series CF3IFn (n=0, 2, 4, 6) (1999) (3)
Correlations between metal spin states and vibrational spectra of a trinuclear Fe(II) complex exhibiting spin crossover (2015) (3)
C NMR Study of Halogen Bonding of Haloarenes : Measurements of Solvent Effects and Theoretical Analysis (3)
Validation of Density Functional Methods for Computing Structures and Energies of Mercury(IV) Complexes (2004) (3)
Iron Versus Ruthenium: Evidence for the Distinct Differences in the Electronic Structures of Hexa-1,3,5-triyn-1,6-diyl-bridged Complexes [Cp*(dppe)M}{μ-(C≡C)3}{M(dppe)Cp*}]+ (M = Fe, Ru) (2021) (3)
Insights from 125 Te and 57 Fe nuclear resonance vibrational spectroscopy: a [4Fe – 4Te] cluster from two points of view † (2019) (3)
Can Weakly Coordinating Anions Stabilize Mercury in Its Oxidation State + IV? (2006) (2)
Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Toward a Reliable Theory Benchmark. (2022) (2)
Oxidation State +IV in Group 12 Chemistry. Ab initio Study of Zinc(IV), Cadmium(IV), and Mercury(IV) Fluorides. (1994) (2)
Hyperfine-Coupling Tensors from Projected Hartree-Fock Theory. (2020) (2)
Redetermination of the crystal structure of sodium vanadate, α'-NaV2O5 (1998) (2)
Noncollinear Two-Component Quasirelativistic Description of Spin Interactions in Exchange-Coupled Systems. Mapping Generalized Broken-Symmetry States to Effective Spin Hamiltonians. (2018) (2)
Internal Dynamics of the 3-Pyrroline-N-Oxide Ring in Spin-Labeled Proteins. (2017) (2)
Four-Component Relativistic Density Functional Calculations of EPR Parameters for Model Complexes of Tungstoenzymes. (2017) (2)
Activation of tetrafluoropropenes by rhodium(i) germyl and silyl complexes. (2019) (2)
The Supramolecular Structural Chemistry of Pentafluorosulfanyl and Tetrafluorosulfanylene Compounds (2021) (2)
A four-parameter system for rationalising the electronic properties of transition metal-radical ligand complexes. (2020) (2)
Ein neutrales 1,4‐Diborabenzol als π‐Ligand in Actinoidkomplexen (2020) (2)
A Look at Real‐World Transition‐Metal Thermochemistry and Kinetics with Local Hybrid Functionals (2022) (2)
Local Hybrid Functional Applicable to Weakly and Strongly Correlated Systems. (2022) (1)
Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Benchmarking Approximate Methods for Adiabatic Spin-State Energy Differences in Fe(II) Complexes. (2022) (1)
Synthesis, Reactivity, and Bonding of Gold(I) Fluorido-Phosphine Complexes. (2021) (1)
Quantum-chemical study of 7Li NMR shifts in the context of delithiation of paramagnetic lithium vanadium phosphate, Li3V2(PO4)3 (LVP). (2019) (1)
[Pb5{Mo(CO)3}2]4‐: A Complex Containing a Planar Pb5 Unit. (2005) (1)
Solving the Azobenzene Entropy Puzzle: Direct Evidence for Multi-State Reactivity. (2022) (1)
Molecular Mercury(IV) Fluoride, HgF4: An ab initio Study. (1993) (1)
Competition for Hydride Between Silicon and Boron: Synthesis and Characterization of a Hydroborane‐Stabilized Silylium Ion (2021) (1)
The Peculiar Coordination of Barium: Ab initio Study of the Molecular and Electronic Structures of the Group 2 Dihydride Dimers M2H4 (M: Mg, Ca, Sr, Ba). (1994) (1)
Hydroxy-bridged Active Site States of [NiFe]-Hydrogenase Unraveled by Cryogenic Vibrational Spectroscopy and DFT Computations (2020) (1)
Ab initio calculations of the structure and stability of zinc, cadmium, and mercury borohydrides of the MBH4 and HMBH4 types (1993) (1)
Inside Cover: Giant Spin‐Orbit Effects on NMR Shifts in Diamagnetic Actinide Complexes: Guiding the Search of Uranium(VI) Hydride Complexes in the Correct Spectral Range (Angew. Chem. Int. Ed. 43/2012) (2012) (1)
Nuclear Magnetic Resonance (NMR) Parameters of Transition Metal Complexes: Methods and Applications (2009) (1)
Elemental Gallium as a Source of Subvalent Gallium Units in Gallium-Rhodium Clusters [Elementares Gallium als Quelle für niedervalente Gallium-Liganden in neuartigen Ga-Rh-Clustern] (2003) (1)
Reaction Entropies in Solution from Analytical Three-Dimensional Reference Interaction Site Model Derivatives with Application to Redox and Spin-Crossover Processes. (2022) (1)
The Question of Bending of the Alkaline Earth Dihalides MX 2 (2001) (1)
Tetryl‐Tetrylene Addition to Phenylacetylene (2020) (1)
Matrix Isolation Spectroscopic and Relativistic Quantum Chemical Study of Molecular Platinum Fluorides PtF n (n=1–6) Reveals Magnetic Bistability of PtF4 (2021) (1)
The Structural Variations of Monomeric Alkaline Earth MX 2 Compounds (2001) (1)
Unusually Large Effects of Charge‐assisted C−H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of 19F NMR Shifts versus Thermochemistry (2022) (1)
Platinum Indolylphosphine Fluorido and Polyfluorido Complexes: An Interplay between Cyclometallation, Fluoride Migration, and Hydrogen Bonding (2021) (1)
Yb) Studied by ab Initio Calculations (2001) (1)
29Si NMR Chemical Shifts of Four‐ and Five‐Membered Organosilacycles: Experimental and Theoretical Studies (2008) (1)
Innentitelbild: A Rare Uranyl(VI)–Alkyl Ate Complex [Li(DME)1.5]2[UO2(CH2SiMe3)4] and Its Comparison with a Homoleptic Uranium(VI)–Hexaalkyl (Angew. Chem. 11/2013) (2013) (0)
Gaseous Mercury(1v) Fluoride, HgF, : An Ab Initio Study** (1993) (0)
Structure of Spin-labelled T4 lysozyme mutant L115C-R119C-R1 at room temperature (2016) (0)
System — Simulation — Systemsimulation (1996) (0)
Foreword (1999) (0)
CCDC 825007: Experimental Crystal Structure Determination (2011) (0)
Density functional calculations of NMR and EPR parameters forheavy-element compounds. (2000) (0)
Inside Cover: Silicon Analogues of the RXR‐Selective Retinoid Agonist SR11237 (BMS649): Chemistry and Biology (ChemMedChem 7/2009) (2009) (0)
Electrochemistry and Spin‐Crossover Behavior of Fluorinated Terpyridine‐Based Co(II) and Fe(II) Complexes (2023) (0)
Quantum Interference in Mixed‐Valence Complexes: Tuning Electronic Coupling Through Substituent Effects (2022) (0)
Advances in Local Hybrid Functionals (2009) (0)
Gaseous Mercury ( 1 v ) Fluoride , HgF , : An Ab Initio Study * * (0)
Hydrogen Bonding in Platinum Indolylphosphine Polyfluorido and Fluorido Complexes (2022) (0)
Hydroxo-bridged active site of a flavodiiron NO reductase revealed (2020) (0)
The Use of Bridging Ligand Substituents to Bias the Population of Localized and Delocalized Mixed‐Valence Conformers in Solution (2022) (0)
Spin-state control of cobalt(II) and iron(II) complexes with click-derived tripodal ligands through non-covalent and fluorine-specific interactions. (2021) (0)
Synthesis of Intramolecular P/Al‐Based Frustrated Lewis Pairs via Aluminum‐Tin‐Exchange and their Reactivity toward CO2 (2022) (0)
Where Is the Limit of Highly Fluorinated High‐Oxidation‐State Osmium Species? (2007) (0)
Divided attention: The relationship between predicted and actual changes in dual-task performance (2016) (0)
Bimetallic Carbonyl Complexes Based on Iridium and Rhodium Useful Tools for Hydrodefluorination Reactions (2023) (0)
Cover Picture: Insights into trans‐Ligand and Spin‐Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition‐Metal Complexes (Chem. Eur. J. 41/2017) (2017) (0)
Hydrogen and halogen bonding to Au(I) fluorido complexes (2022) (0)
Fluorinated click-derived tripodal ligands drive spin crossover in both iron(II) and cobalt(II) complexes. (2022) (0)
Discrimination between protic and aprotic solvent effects on molecular and electronic structure of organic mixed-valence compounds by ab initio molecular dynamics simulations (CP2K) (2016) (0)
Full Implementation, Optimization, and Evaluation of a Range-Separated Local Hybrid Functional with Wide Accuracy for Ground and Excited States. (2023) (0)
Inside Back Cover: An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone (Angew. Chem. Int. Ed. 7/2017) (2017) (0)
Characterisation of the Tetrahalophosphonium Cations Pbr N (2001) (0)
Investigation of Molecular Iridium Fluorides IrF n (n=1–6): A Combined Matrix‐Isolation and Quantum‐Chemical Study (2022) (0)
Structure of Spin-labelled T4 lysozyme mutant L118C-R1 at 100K (2016) (0)
Structure and Stability Trends of Fluoro(methyl)plumbanes. (1992) (0)
Inside Cover: A Rare Uranyl(VI)–Alkyl Ate Complex [Li(DME)1.5]2[UO2(CH2SiMe3)4] and Its Comparison with a Homoleptic Uranium(VI)–Hexaalkyl (Angew. Chem. Int. Ed. 11/2013) (2013) (0)
Has AuF7 Been Made (2006) (0)
Quantum-chemical study of the structure and stability of alkali metal borohydrides of the MBH4 and HMBH4 types (M=Be, Mg, Ca, Sr, Ba) (1993) (0)
Revising the Highest Oxidation States of the 5d Elements: The Case of Iridium(+VII) (2006) (0)
Structure of Spin-labelled T4 lysozyme mutant L115C-R119C-R1 at 100K (2017) (0)
Persilylation of Ferrocene: The Ultimate Discipline in Sterically Overcrowded Metal Complexes (2023) (0)
S11/7 The mechanism of haem copper oxidases studied by EPR spectroscopy (2008) (0)
MD/DFT STUDY OF ENVIRONMENTAL EFFECTS ON 31P CHEMICAL SHIFTTENSORS IN B-DNA (2006) (0)
Examples of Homoleptic Complexes with a Non-VSEPR Structures (2001) (0)
Inside Cover: Formation and Characterization of the Iridium Tetroxide Molecule with Iridium in the Oxidation State +VIII (Angew. Chem. Int. Ed. 42/2009) (2009) (0)
CCDC 1570320: Experimental Crystal Structure Determination (2018) (0)
Hydroxo-Bridged Active Site of Flavodiiron NO Reductase Revealed by Spectroscopy and Computations (2020) (0)
Excited states and spin-orbit coupling in chalcogen substituted perylene diimides and their radical anions. (2022) (0)
Innentitelbild: Formation and Characterization of the Iridium Tetroxide Molecule with Iridium in the Oxidation State +VIII (Angew. Chem. 42/2009) (2009) (0)
The Cluster Anion Si94 (1998) (0)
Trigonal Prismatic or not Trigonal Prismatic? Mechanisms of Oxygen‐Atom Transfer in Molybdopterin‐Based Enzymes (2004) (0)
Innenrücktitelbild: An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone (Angew. Chem. 7/2017) (2017) (0)
Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations. (2022) (0)

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Martin Kaupp is affiliated with the following schools:

Masaryk University
University of Würzburg
Technical University of Berlin
University of Helsinki
University of Coimbra
University of Sussex
University of Erlangen–Nuremberg
University of Göttingen
University of Cologne
University of Stuttgart
Ruhr University Bochum

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