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Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1097-461x(1997)61:6<943::aid-qua7>3.0.co;2-wopenalex-snapshot
Optimized Gaussian basis sets for use with relativistic effective (core) potentials: K, Ca, Ga?Kr
inferredcites →https://doi.org/10.1002/cber.19931260609openalex-snapshot
Quantum‐Mechanical ab initio Investigation of the Transition‐Metal Compounds OsO4, OsO3F2, OsO2F4, OsOF6, and OsF8
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Quantum Mechanics of One- and Two-Electron Systems
inferredcites →https://doi.org/10.1007/978-3-662-12869-5openalex-snapshot
Quantum Mechanics of One- and Two-Electron Atoms
inferredcites →https://doi.org/10.1007/978-94-009-4656-9openalex-snapshot
Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry
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A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu
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Full valence complete active space SCF, multireference CI, and density functional calculations of 1A1—3B1 singlet—triplet gaps for the valence-isoelectronic series BH-2, CH2, NH+2, AlH-2, SiH2, PH+2, GaH-2, GeH2, and AsH+2
inferredcites →https://doi.org/10.1016/0016-0032(59)90664-7openalex-snapshot
Quantum mechanics of one- and two electron atoms
inferredcites →https://doi.org/10.1016/0166-1280(85)87032-9openalex-snapshot
Quantum chemistry: The challenge of transition metals and coordination chemistry
inferredcites →https://doi.org/10.1016/0166-1280(86)87051-8openalex-snapshot
Pseudopotential theory of atoms and molecules
inferredcites →https://doi.org/10.1016/0301-0104(93)85064-fopenalex-snapshot
Effective core potential study of transition metal and lanthanide catalyzed hydrogen exchange
inferredcites →https://doi.org/10.1016/s0040-6031(01)00782-1openalex-snapshot
Thermal decomposition of energetic materials 79
inferredcites →https://doi.org/10.1016/s1386-1425(99)00163-8openalex-snapshot
Heteronuclear diatomic force constants clarified through perturbation theory II
inferredcites →https://doi.org/10.1039/ft9938902961openalex-snapshot
Geometries and energies of small Ge n (n= 2–6) clusters: an ab initio molecular orbital study
inferredcites →https://doi.org/10.1063/1.464198openalex-snapshot
All-electron molecular Dirac–Hartree–Fock calculations: Properties of the group IV monoxides GeO, SnO, and PbO
inferredcites →https://doi.org/10.1063/1.464902openalex-snapshot
Effective core potential methods for the lanthanides
inferredcites →https://doi.org/10.1515/zna-1977-0806openalex-snapshot
Pseudopotential Theory for Atoms and Molecules
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199606)17:8<1056::aid-jcc13>3.0.co;2-copenalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19971130)18:15<1918::aid-jcc7>3.0.co;2-ropenalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199802)19:3<308::aid-jcc5>3.0.co;2-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199810)19:13<1456::aid-jcc3>3.0.co;2-popenalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19981115)19:14<1604::aid-jcc6>3.0.co;2-nopenalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199902)20:3<365::aid-jcc8>3.0.co;2-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:3<779::aid-qua6>3.0.co;2-uopenalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:4<821::aid-qua4>3.0.co;2-zopenalex-snapshot
Note on the generation of Gaussian bases for pseudopotential calculations
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:5<1015::aid-qua8>3.0.co;2-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:7<1331::aid-qua15>3.0.co;2-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:1<67::aid-qua8>3.0.co;2-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:3<361::aid-qua1>3.0.co;2-uopenalex-snapshot
Comparison between post-Hartree-Fock and DFT methods for the study of strength and mechanism of cleavage of Hg(SINGLE BOND)C bond
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)61:6<943::aid-qua7>3.0.co;2-wopenalex-snapshot
Optimized Gaussian basis sets for use with relativistic effective (core) potentials: K, Ca, Ga?Kr
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)63:1<65::aid-qua11>3.0.co;2-5openalex-snapshot
Numerical electronic structure calculations for atoms. I. Generalized variable transformation and nonrelativistic calculations
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inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)65:5<817::aid-qua46>3.0.co;2-uopenalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)65:5<987::aid-qua61>3.0.co;2-ropenalex-snapshot
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Spin uncoupling in ethylene activation by palladium and platinum atoms
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)73:3<317::aid-qua6>3.0.co;2-popenalex-snapshot
Theoretical study of the Au-ethylene interaction
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)73:4<369::aid-qua6>3.0.co;2-bopenalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)74:5<515::aid-qua8>3.0.co;2-aopenalex-snapshot
Simple SCF method with spin-orbit interaction: SOSCF method
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Molecular dynamics study of an aqueous potassium nitrate solution
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)76:3<331::aid-qua3>3.0.co;2-9openalex-snapshot
Ab initio structures of metalloenzyme active sites: Application to metalloglutathione transferase
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DFTversus CI determination of the electron-transfer matrix element in some case examples
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Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)77:2<516::aid-qua2>3.0.co;2-uopenalex-snapshot
Atomic orbital basis sets for use with effective core potentials
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)77:2<544::aid-qua6>3.0.co;2-lopenalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)77:2<563::aid-qua8>3.0.co;2-gopenalex-snapshot
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inferred← citeshttps://doi.org/10.1002/(sici)1099-0682(199803)1998:3<305::aid-ejic305>3.0.co;2-0openalex-snapshot
Isoelectronic Arduengo-Type Carbene Analogues with the Group IIIa Elements Boron, Aluminum, Gallium, and Indium
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inferred← citeshttps://doi.org/10.1002/anie.200503535openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.200601060openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.201103101openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.201107816openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.202116175openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/aoc.5658openalex-snapshot
Biological assays and theoretical density functional theory calculations of Rh(I), Ir(III), and Ru(II) complexes of chiral phosphinite ligand
inferred← citeshttps://doi.org/10.1002/aoc.6231openalex-snapshot
Structural elucidation, molecular modeling, and biological and antioxidant studies of phenanthroline/nicotinamide metals complexes
inferred← citeshttps://doi.org/10.1002/aoc.6917openalex-snapshot
Self‐assembled neutral and ionic [2 + 2] metallomacrocycles using a new flexible ditopic Pt(II)‐based organometallic tecton bearing a pyrimidine motif: Facile syntheses and enhanced anticancer potency
inferred← citeshttps://doi.org/10.1002/aoc.70333openalex-snapshot
Synthesis, DFT Studies, and Molecular Docking Analysis of a Novel Acylpyrazolone Schiff Base and Its Metal(II) Complexes
inferred← citeshttps://doi.org/10.1002/asia.201000323openalex-snapshot
Catalysis of Mononuclear Aquaruthenium Complexes in Oxygen Evolution from Water: A New Radical Coupling Path using Hydroxocerium(IV) Species
inferred← citeshttps://doi.org/10.1002/asia.201100776openalex-snapshot
Strong Nuclear Ring Currents and Magnetic Fields in Pseudorotating OsH4 Molecules Induced by Circularly Polarized Laser Pulses
inferred← citeshttps://doi.org/10.1002/asia.202001267openalex-snapshot
Redox Modulation of the Reactivity and Regioselectivity in Diels–Alder Reaction of Metallofullerene La@C82 with Cyclopentadiene
inferred← citeshttps://doi.org/10.1002/asia.202401357openalex-snapshot
Bimetallic Cooperativity of a Ferrocene‐Based Iridium NHC Complex in Water Oxidation Catalysis: A New Frontier for Efficient Oxygen Evolution
inferred← citeshttps://doi.org/10.1002/bip.10480openalex-snapshot
Interaction of anticancer drug cisplatin with guanine: Density functional theory and surface‐enhanced Raman spectroscopy study
inferred← citeshttps://doi.org/10.1002/cber.19931260609openalex-snapshot
Quantum‐Mechanical ab initio Investigation of the Transition‐Metal Compounds OsO4, OsO3F2, OsO2F4, OsOF6, and OsF8
inferred← citeshttps://doi.org/10.1002/cber.19971300731openalex-snapshot
Donor Complexes of Silylene, Germylene, and Stannylene
inferred← citeshttps://doi.org/10.1002/cctc.201200068openalex-snapshot
Solvent‐Free Epoxidation of Olefins Catalyzed by “[MoO2(SAP)]”: A New Mode of tert‐Butylhydroperoxide Activation
inferred← citeshttps://doi.org/10.1002/cctc.201200316openalex-snapshot
The Influence of Alkali Metals on the Ce‐Ti Mixed Oxide Catalyst for the Selective Catalytic Reduction of NOx
inferred← citeshttps://doi.org/10.1002/cctc.202300886openalex-snapshot
Infrared Fingerprints of the CO2 Conversion into Methanol at Cu(s)/ZrO2(s): An Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1002/chem.19970030911openalex-snapshot
Theory of the d10–d10 Closed‐Shell Attraction: 1. Dimers Near Equilibrium
inferred← citeshttps://doi.org/10.1002/chem.200204508openalex-snapshot
On the Electronic Structures of the 1,3‐Diboracyclobutane‐1,3‐diyls and Their Valence Isomers with a B 2 E 2 Skeleton (E=N, P, As)
inferred← citeshttps://doi.org/10.1002/chem.200304891openalex-snapshot
Resonance‐Assisted Intramolecular Chalcogen–Chalcogen Interactions?
inferred← citeshttps://doi.org/10.1002/chem.200304928openalex-snapshot
Theoretical Study of Rhodium( I ) Carbene Complexes: The Structural Versatility of Phosphino‐ Compared with Aminocarbenes
inferred← citeshttps://doi.org/10.1002/chem.200306031openalex-snapshot
Lanthanide Chelates Containing Pyridine Units with Potential Application as Contrast Agents in Magnetic Resonance Imaging
inferred← citeshttps://doi.org/10.1002/chem.200400989openalex-snapshot
Acidity Trends in α,β‐Unsaturated Sulfur, Selenium, and Tellurium Derivatives: Comparison with C‐, Si‐, Ge‐, Sn‐, N‐, P‐, As‐, and Sb‐Containing Analogues
inferred← citeshttps://doi.org/10.1002/chem.200600261openalex-snapshot
A Facile Route to the Non‐IPR Fullerene Sc3N@C68: Synthesis, Spectroscopic Characterization, and Density Functional Theory Computations (IPR=Isolated Pentagon Rule)
inferred← citeshttps://doi.org/10.1002/chem.200701018openalex-snapshot
A New Fluorescent Calix Crown Ether: Synthesis and Complex Formation with Alkali Metal Ions
inferred← citeshttps://doi.org/10.1002/chem.200800376openalex-snapshot
Magnetic Endohedral Transition‐Metal‐Doped Semiconduncting‐Nanoclusters
inferred← citeshttps://doi.org/10.1002/chem.200800828openalex-snapshot
Energetic Ionic Liquids based on Lanthanide Nitrate Complex Anions
inferred← citeshttps://doi.org/10.1002/chem.200802472openalex-snapshot
Thermally Stable Solids Based on Endohedrally Doped ZnS Clusters
inferred← citeshttps://doi.org/10.1002/chem.200900373openalex-snapshot
Mechanisms in the Reaction of Palladium(II)–π‐Allyl Complexes with Aryl Halides: Evidence for NHC Exchange Between Two Palladium Complexes
inferred← citeshttps://doi.org/10.1002/chem.200902281openalex-snapshot
Systematic Investigation of Photoinduced Electron Transfer Controlled by Internal Charge Transfer and Its Consequences for Selective PdCl2 Coordination
inferred← citeshttps://doi.org/10.1002/chem.200902997openalex-snapshot
Photomagnetic Switching of Heterometallic Complexes [M(dmf)4(H2O)3(μ‐CN)Fe(CN)5]⋅H2O (M=Nd, La, Gd, Y) Analyzed by Single‐Crystal X‐ray Diffraction and Ab Initio Theory
inferred← citeshttps://doi.org/10.1002/chem.201303760openalex-snapshot
Expanded‐Ring N‐Heterocyclic Carbenes Efficiently Stabilize Gold(I) Cations, Leading to High Activity in π‐Acid‐Catalyzed Cyclizations
inferred← citeshttps://doi.org/10.1002/chem.201400240openalex-snapshot
Slow Reactant–Water Exchange and High Catalytic Performance of Water‐Tolerant Lewis Acids
inferred← citeshttps://doi.org/10.1002/chem.201406231openalex-snapshot
Two‐Step Spin Transition in a 1D FeII 1,2,4‐Triazole Chain Compound
inferred← citeshttps://doi.org/10.1002/chem.201406265openalex-snapshot
An Expanded Family of Dysprosium–Scandium Mixed‐Metal Nitride Clusterfullerenes: The Role of the Lanthanide Metal on the Carbon Cage Size Distribution
inferred← citeshttps://doi.org/10.1002/chem.201502644openalex-snapshot
On the Critical Effect of the Metal (Mo vs. W) on the [3+2] Cycloaddition Reaction of M3S4 Clusters with Alkynes: Insights from Experiment and Theory
inferred← citeshttps://doi.org/10.1002/chem.201601161openalex-snapshot
Highly Phosphorescent Crystals of Square‐Planar Platinum Complexes with Chiral Organometallic Linkers: Homochiral versus Heterochiral Arrangements, Induced Circular Dichroism, and TD‐DFT Calculations
inferred← citeshttps://doi.org/10.1002/chem.201901187openalex-snapshot
(Isocyano Group π‐Hole)⋅⋅⋅[d‐MII] Interactions of (Isocyanide)[MII] Complexes, in which Positively Charged Metal Centers (d8‐M=Pt, Pd) Act as Nucleophiles
inferred← citeshttps://doi.org/10.1002/chem.201904600openalex-snapshot
Synthesis and Systematic Structural Analysis of Cationic Half‐Sandwich Ruthenium Chalcogenocarbonyl Complexes
inferred← citeshttps://doi.org/10.1002/chem.202002460openalex-snapshot
Spatiotemporal Studies of the One‐Dimensional Coordination Polymer [Fe(ebtz) 2 (C 2 H 5 CN) 2 ](BF 4 ) 2 : Tug of War between the Nitrile Reorientation Versus Crystal Lattice as a Tool for Tuning the Spin Crossover Properties**
inferred← citeshttps://doi.org/10.1002/chem.202003153openalex-snapshot
Hydrostibination of Alkynes: A Radical Mechanism**
inferred← citeshttps://doi.org/10.1002/chir.22184openalex-snapshot
Towards the Accurate and Efficient Calculation of Optical Rotatory Dispersion Using Augmented Minimal Basis Sets
inferred← citeshttps://doi.org/10.1002/cjce.21640openalex-snapshot
Theoretical studies on the structure and electronic properties of cubic gold nanoclusters
inferred← citeshttps://doi.org/10.1002/cjoc.20040220304openalex-snapshot
Li3AIB2O6: Synthesis, Crystal Structure, and Its Luminescence Property Compared with LiSrBO3
inferred← citeshttps://doi.org/10.1002/cjoc.201200753openalex-snapshot
Accurate Prediction of AuP Bond Strengths by Density Functional Theory Methods
inferred← citeshttps://doi.org/10.1002/cjoc.201400015openalex-snapshot
Accurate Prediction of IrH Bond Dissociation Enthalpies by Density Functional Theory Methods
inferred← citeshttps://doi.org/10.1002/cphc.200200626openalex-snapshot
Cyclization Triggered by Deprotonation: The Gas‐Phase Acidity of 1,8‐Chalcogen‐Bridged Naphthalenes
inferred← citeshttps://doi.org/10.1002/cphc.200400019openalex-snapshot
The Jahn–Teller Effect of the TiIII Ion in Aqueous Solution: Extended Ab Initio QM/MM Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1002/cphc.200500564openalex-snapshot
Electron Traps on Oxide Surfaces: (H+)(e−) Pairs Stabilized on the Surface of 17O Enriched CaO
inferred← citeshttps://doi.org/10.1002/cphc.200600139openalex-snapshot
Vibrational Structure of Endohedral Fullerene Sc3N@C78 (D3h′): Evidence for a Strong Coupling between the Sc3N Cluster and C78 Cage
inferred← citeshttps://doi.org/10.1002/cphc.200600323openalex-snapshot
Gadolinium‐Based Mixed‐Metal Nitride Clusterfullerenes GdxSc3−xN@C80 (x=1, 2)
inferred← citeshttps://doi.org/10.1002/cphc.200700335openalex-snapshot
Protein Side Chains Facilitate Mg/Al Exchange in Model Protein Binding Sites
inferred← citeshttps://doi.org/10.1002/cphc.200700428openalex-snapshot
Endohedral Stannaspherenes Mn@Sn 12 and its Dimer: Ferromagnetic or Antiferromagnetic?
inferred← citeshttps://doi.org/10.1002/cphc.200800643openalex-snapshot
How an Inert‐Gas Matrix Can Modify the Molecular Properties of Lanthanide Trifluoride
inferred← citeshttps://doi.org/10.1002/cphc.201000586openalex-snapshot
Oxidative Dehydrogenation of Propane over a VO2‐Exchanged MCM‐22 Zeolite: A DFT Study
inferred← citeshttps://doi.org/10.1002/cphc.201100387openalex-snapshot
The Pseudopotential Approximation in Electronic Structure Theory
inferred← citeshttps://doi.org/10.1002/cphc.201601237openalex-snapshot
Photoinduced Charge Separation Catalyzed by Manganese Oxides onto a Y‐Shaped Branching Acceptor Efficiently Preventing Charge Recombination
inferred← citeshttps://doi.org/10.1002/cplu.201402005openalex-snapshot
One‐Dimensional [Ni(O2CR)2(NN)x] Polymers: Structural, Magnetic, and Density Functional Theory Studies
inferred← citeshttps://doi.org/10.1002/cssc.202300211openalex-snapshot
Substituent Effect on Ligand‐Centered Electrocatalytic Hydrogen Evolution of Phosphorus Corroles
inferred← citeshttps://doi.org/10.1002/cssc.202401046openalex-snapshot
Solvent Free Ambient Pressure CO2 Cycloaddition Catalyzed by Cobalt‐Impregnated 2D‐Nanofibrous COFs
inferred← citeshttps://doi.org/10.1002/ejic.200200457openalex-snapshot
Exchange Coupling in Metal Complexes of the Second Transition Series: A Theoretical Exploration
inferred← citeshttps://doi.org/10.1002/ejic.200200598openalex-snapshot
Iron‐Fragment‐Substituted Heterosiloxanes of Gallium [Cp(OC)2Fe−SiR2OGaR′2]2 (R, R′ = Alkyl, Aryl) − Structures of [Cp(OC)2Fe−SiR2OGaMe2]2 (R = Me, Ph)
inferred← citeshttps://doi.org/10.1002/ejic.200300072openalex-snapshot
NMR and Molecular Modelling Studies on the Solution Structure of the InIII−Bleomycin A2 Complex
inferred← citeshttps://doi.org/10.1002/ejic.200300135openalex-snapshot
(4‐Acyl‐5‐pyrazolonato)titanium Derivatives: Oligomerization, Hydrolysis, Voltammetry, and DFT Study
inferred← citeshttps://doi.org/10.1002/ejic.200390137openalex-snapshot
Synthesis, Crystal and Electronic Structure of [Hg7As4](AgI3)2, a Novel Supramolecular Complex with the Off‐Plane AgI32− Guest Anion
inferred← citeshttps://doi.org/10.1002/ejic.200400058openalex-snapshot
Can the cyclo‐P5 Ligand Introduce Basicity at the Transition Metal Center in Metallocenes? A Hybrid Density Functional Study on the cyclo‐P5 Analogues of Metallocenes of Fe, Ru and Os
inferred← citeshttps://doi.org/10.1002/ejic.200400191openalex-snapshot
Spectroscopic Studies of Europium( III ) and Gadolinium( III ) Tris‐β‐diketonate Complexes with Diazabutadiene Ligands
inferred← citeshttps://doi.org/10.1002/ejic.200400279openalex-snapshot
Reaction of Mercury(0) with the I2 Adduct of Tetraphenyldithioimidodiphosphinic Acid (SPPh2)2NH (HL) − Crystal Structures of [Hg(HL)I2] and HgL2
inferred← citeshttps://doi.org/10.1002/ejic.200600241openalex-snapshot
Spectroscopic, Structural and Theoretical Investigation of Alkenyl Ruthenium Complexes Supported by Sulfur–Nitrogen Mixed‐Donor Ligands
inferred← citeshttps://doi.org/10.1002/ejic.200900106openalex-snapshot
Modeling of the Alcohol Dehydrogenase Active Site: Two Different Modes of Alcohol Binding in Crystals of Zinc and Cadmium Tri‐tert‐butoxysilanethiolates Evidenced by X‐ray Diffraction and Solid‐State Vibrational Spectroscopy
inferred← citeshttps://doi.org/10.1002/ejic.200900429openalex-snapshot
Molecular Iodine Stabilization in an Extended N···I–I···N Assembly
inferred← citeshttps://doi.org/10.1002/ejic.200900676openalex-snapshot
Rational, Facile Synthesis and Characterization of the Neutral Mixed‐Metal Organometallic Oxides Cp*2MoxW6–xO17 (Cp* = C5Me5, x = 0, 2, 4, 6)
inferred← citeshttps://doi.org/10.1002/ejic.201100140openalex-snapshot
Formation of Chiral Heteronuclear LnIII Assemblies by Ion Pair Formation
inferred← citeshttps://doi.org/10.1002/ejic.201200276openalex-snapshot
2,3,4,5‐Tetraphenylbiphenyl‐Containing CuI/ReI Complexes: Synthesis, Property Analysis and Theoretical Studies
inferred← citeshttps://doi.org/10.1002/ejic.201200346openalex-snapshot
Structure–Property Relationships in PtII Diimine‐Dithiolate Nonlinear Optical Chromophores Based on Arylethylene‐1,2‐dithiolate and 2‐Thioxothiazoline‐4,5‐dithiolate
inferred← citeshttps://doi.org/10.1002/ejic.201300234openalex-snapshot
Lewis Bases Trigger Intramolecular CH–Bond Activation: (tBu3SiO)2W=NtBu [rlhar2] (tBu3SiO)(κO,κC‐tBu2SiOCMe2CH2)HW=NtBu
inferred← citeshttps://doi.org/10.1002/ejic.201300583openalex-snapshot
The Effect of Aryl Substitution on the Properties of a Series of Highly Absorptive Cationic Iridium(III) Complexes Bearing Ancillary Bis(arylimino)acenaphthene Ligands
inferred← citeshttps://doi.org/10.1002/ejic.201300826openalex-snapshot
How Do Proximal Hydroxy or Methoxy Groups on the Bidentate Ligand Affect [(2,2′;6′,2"‐Terpyridine)Ru(N,N)X] Water‐Oxidation Catalysts? Synthesis, Characterization, and Reactivity at Acidic and Near‐Neutral pH
inferred← citeshttps://doi.org/10.1002/ejic.201300849openalex-snapshot
Strongly Blue Luminescent Cationic Iridium(III) Complexes with an Electron‐Rich Ancillary Ligand: Evaluation of Their Optoelectronic and Electrochemiluminescence Properties
inferred← citeshttps://doi.org/10.1002/ejic.201301271openalex-snapshot
Lanthanide Complexes with Tetradentate N,N′,O,O′‐Dipyridyl‐Based Ligands: Structure, Stability, and Photophysical Properties
inferred← citeshttps://doi.org/10.1002/ejic.201600021openalex-snapshot
Gold‐Mediated Isomerization of Cyclooctyne to Ring Fused Olefinic Bicycles
inferred← citeshttps://doi.org/10.1002/ejic.202200747openalex-snapshot
Electrochemical Properties of Ru Polypyridyl Phosphonates
inferred← citeshttps://doi.org/10.1002/ejic.202400350openalex-snapshot
Unveiling the Catalytic Power of Molybdenum Complexes Formed from Acyl‐Hydrazones: Deciphering the Relationship Between Structure, Activity and Mechanisms
inferred← citeshttps://doi.org/10.1002/ejoc.201300337openalex-snapshot
BBr 3 ‐Assisted Cleavage of Most Ethers Does Not Follow the Commonly Assumed Mechanism
inferred← citeshttps://doi.org/10.1002/ejoc.201403255openalex-snapshot
Directed Functionalization of Halophenyl‐2‐oxazolines with TMPMgCl·LiCl
inferred← citeshttps://doi.org/10.1002/ijch.199300037openalex-snapshot
Ab Initio Molecular Orbital Study of Electronic and Geometrical Structures of MCH2+ Complex and its Reactivity with H2, Where M = Co, Rh, and Ir
inferred← citeshttps://doi.org/10.1002/ijch.199900034openalex-snapshot
Acid Ionization of HBr in a Small Water Cluster
inferred← citeshttps://doi.org/10.1002/ijch.201600054openalex-snapshot
First‐principles Calculations of InS‐based Nanotubes
inferred← citeshttps://doi.org/10.1002/jcc.10037openalex-snapshot
Relativistic energy‐consistent pseudopotentials—Recent developments
inferred← citeshttps://doi.org/10.1002/jcc.10109openalex-snapshot
FA(I):Au+andFA(II):Cu+laser activity and photographic sensitization at the low coordinated surfaces of AgBrab initiocalculations
inferred← citeshttps://doi.org/10.1002/jcc.10111openalex-snapshot
Binding of D ‐ and L ‐captopril inhibitors to metallo‐β‐lactamase studied by polarizable molecular mechanics and quantum mechanics
inferred← citeshttps://doi.org/10.1002/jcc.10132openalex-snapshot
Theoretical studies on structures and reactivities of organocuprate(I) and organocopper(III) species
inferred← citeshttps://doi.org/10.1002/jcc.10251openalex-snapshot
Development of new pseudopotential methods: Improved model core potentials for the first‐row transition metals
inferred← citeshttps://doi.org/10.1002/jcc.10276openalex-snapshot
Many‐body effects on structure and dynamics of aqueous ionic solutions
inferred← citeshttps://doi.org/10.1002/jcc.10413openalex-snapshot
Reduced basis set for the gold atom in cluster complexes
inferred← citeshttps://doi.org/10.1002/jcc.1053openalex-snapshot
The performance of different density functional methods in the calculation of molecular structures and vibrational spectra of platinum(II) antitumor drugs: cisplatin and carboplatin
inferred← citeshttps://doi.org/10.1002/jcc.1081openalex-snapshot
Parallelization of multireference perturbation calculations with GAMESS
inferred← citeshttps://doi.org/10.1002/jcc.20042openalex-snapshot
Improvement of parallelization performance of GAMESS: Global sum and (semi‐)direct integral calculation in multireference perturbation calculation
inferred← citeshttps://doi.org/10.1002/jcc.20044openalex-snapshot
Improved model core potentials for the second‐ and third‐row transition metals
inferred← citeshttps://doi.org/10.1002/jcc.20282openalex-snapshot
An augmented effective core potential basis set for the calculation of molecular polarizabilities
inferred← citeshttps://doi.org/10.1002/jcc.20350openalex-snapshot
Parallel coupled perturbed CASSCF equations and analytic CASSCF second derivatives
inferred← citeshttps://doi.org/10.1002/jcc.20486openalex-snapshot
Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water
inferred← citeshttps://doi.org/10.1002/jcc.20583openalex-snapshot
Tl(I)‐the strongest structure‐breaking metal ion in water? A quantum mechanical/molecular mechanical simulation study
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