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The zero-order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Constants of diatomic molecules

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inferred← citeshttps://doi.org/10.1002/chem.201001392openalex-snapshot

Aromaticity in Group 14 Homologues of the Cyclopropenylium Cation

inferred← citeshttps://doi.org/10.1002/chem.201001650openalex-snapshot

Molecular Alloys: Experimental and Theoretical Investigations on the Substitution of Zinc by Cadmium and Mercury in the Homologous Series [Mo(M′R) 12 ] and [M(M′R) 8 ] (M=Pd, Pt; M′=Zn, Cd, Hg)

inferred← citeshttps://doi.org/10.1002/chem.201300452openalex-snapshot

Disilicon Complexes with Two Hexacoordinate Si Atoms: Paddlewheel‐Shaped Isomers with (ClN4)SiSi(S4Cl) and (ClN2S2)SiSi(S2N2Cl) Skeletons

inferred← citeshttps://doi.org/10.1002/chem.201300777openalex-snapshot

Unprecedented Electron‐Poor Octahedral Ta6 Clusters in a Solid‐State Compound: Synthesis, Characterisations and Theoretical Investigations of Cs2BaTa6Br15O3

inferred← citeshttps://doi.org/10.1002/chem.201300809openalex-snapshot

Multinuclear Solid‐State Magnetic Resonance as a Sensitive Probe of Structural Changes upon the Occurrence of Halogen Bonding in Co‐crystals

inferred← citeshttps://doi.org/10.1002/chem.201302467openalex-snapshot

Effect of Cyanide Ligands on the Electronic Structure of [FeFe] Hydrogenase Active‐Site Model Complexes with an Azadithiolate Cofactor

inferred← citeshttps://doi.org/10.1002/chem.201303672openalex-snapshot

Synthesis, Structure, and Reactivity of Lewis Base Stabilized Plumbacyclopentadienylidenes

inferred← citeshttps://doi.org/10.1002/chem.201304685openalex-snapshot

Exploring the Potential Energy Surface of E2P4 Clusters (E=Group 13 Element): The Quest for Inverse Carbon‐Free Sandwiches

inferred← citeshttps://doi.org/10.1002/chem.201402834openalex-snapshot

Structural Biology of Cisplatin Complexes with Cellular Targets: The Adduct with Human Copper Chaperone Atox1 in Aqueous Solution

inferred← citeshttps://doi.org/10.1002/chem.201402963openalex-snapshot

Photophysical Properties of Ruthenium(II) Polypyridyl DNA Intercalators: Effects of the Molecular Surroundings Investigated by Theory

inferred← citeshttps://doi.org/10.1002/chem.201404846openalex-snapshot

Platinum Complexes of a Borane‐Appended Analogue of 1,1′‐Bis(diphenylphosphino)ferrocene: Flexible Borane Coordination Modes and in situ Vinylborane Formation

inferred← citeshttps://doi.org/10.1002/chem.201500954openalex-snapshot

Combined Spectroscopic and Electrochemical Detection of a NiI⋅⋅⋅HN Bonding Interaction with Relevance to Electrocatalytic H2 Production

inferred← citeshttps://doi.org/10.1002/chem.201603861openalex-snapshot

Enhanced π‐Back‐Donation as a Way to Higher Coordination Numbers in d10 [M(NHC)n] Complexes: A DFT Study

inferred← citeshttps://doi.org/10.1002/chem.201700494openalex-snapshot

Ligand‐Supported E3 Clusters (E=Si–Sn)

inferred← citeshttps://doi.org/10.1002/chem.201704193openalex-snapshot

Remarkably High Stability of Late Actinide Dioxide Cations: Extending Chemistry to Pentavalent Berkelium and Californium

inferred← citeshttps://doi.org/10.1002/chem.201704608openalex-snapshot

Spin‐Forbidden Reactions: Adiabatic Transition States Using Spin–Orbit Coupled Density Functional Theory

inferred← citeshttps://doi.org/10.1002/chem.201704613openalex-snapshot

Electrochemical Water Oxidation and Stereoselective Oxygen Atom Transfer Mediated by a Copper Complex

inferred← citeshttps://doi.org/10.1002/chem.201704651openalex-snapshot

A Valence‐Delocalised Osmium Dimer capable of Dinitrogen Photocleavage: Ab Initio Insights into Its Electronic Structure

inferred← citeshttps://doi.org/10.1002/chem.201705112openalex-snapshot

Stable NCNgNSi (Ng=Kr, Xe, Rn) Compounds with Covalently Bound C‐Ng‐N Unit: Possible Isomerization of NCNSi through the Release of the Noble Gas Atom

inferred← citeshttps://doi.org/10.1002/chem.201705711openalex-snapshot

Directed Self‐Assembly, Symmetry Breaking, and Electronic Modulation of Metal Oxide Clusters by Pyramidal Heteroanions

inferred← citeshttps://doi.org/10.1002/chem.201705719openalex-snapshot

Different Donor–Acceptor Interactions of Carbene Ligands in Heteroleptic Divalent Group 14 Compounds, LEL′ (E=C–Sn; L=N‐Heterocyclic Carbene; L′=Cyclic Alkyl(Amino) Carbene)

inferred← citeshttps://doi.org/10.1002/chem.201705730openalex-snapshot

Design and Assembly of Covalently Functionalised Polyoxofluorovanadate Molecular Hybrids

inferred← citeshttps://doi.org/10.1002/chem.201705790openalex-snapshot

Boron Nanowheels with Axles Containing Noble Gas Atoms: Viable Noble Gas Bound M©B10− Clusters (M=Nb, Ta)

inferred← citeshttps://doi.org/10.1002/chem.201801410openalex-snapshot

Relativistic Effects on Donor–Acceptor Interactions in Coinage Metal Carbonyl Complexes [TM(CO)n]+ (TM=Cu, Ag, Au; n=1, 2)

inferred← citeshttps://doi.org/10.1002/chem.201802634openalex-snapshot

Understanding Thermal and Photochemical Aryl–Aryl Cross‐Coupling by the AuI/AuIII Redox Couple

inferred← citeshttps://doi.org/10.1002/chem.201802933openalex-snapshot

Molecular Deformation, Charge Flow, and Spongelike Behavior in Anion–π {[M(CN)4]2−;[HAT(CN)6]}∞ (M=Ni, Pd, Pt) Supramolecular Stacks

inferred← citeshttps://doi.org/10.1002/chem.201804165openalex-snapshot

Ligand Radicals as Modular Organic Electron Spin Qubits

inferred← citeshttps://doi.org/10.1002/chem.201805145openalex-snapshot

Icosahedral Carbaboranes with Peripheral Hydrogen–Chalcogenide Groups: Structures from Gas Electron Diffraction and Chemical Shielding in Solution

inferred← citeshttps://doi.org/10.1002/chem.201904314openalex-snapshot

Spin‐Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces

inferred← citeshttps://doi.org/10.1002/chem.201904756openalex-snapshot

Computational NMR Spectra of o‐Benzyne and Stable Guests and Their Hemicarceplexes

inferred← citeshttps://doi.org/10.1002/chem.202001062openalex-snapshot

N‐ Heterocyclic Silylenes as Ligands in Transition Metal Carbonyl Chemistry: Nature of Their Bonding and Supposed Innocence

inferred← citeshttps://doi.org/10.1002/chem.202002799openalex-snapshot

A Sterically Hindered Derivative of 2,1,3‐Benzotelluradiazole: A Way to the First Structurally Characterised Monomeric Tellurium–Nitrogen Radical Anion

inferred← citeshttps://doi.org/10.1002/chem.202101705openalex-snapshot

Photo‐Initiated Cobalt‐Catalyzed Radical Olefin Hydrogenation

inferred← citeshttps://doi.org/10.1002/chem.202201782openalex-snapshot

Thermally Activated Delayed Fluorescence of a Dinuclear Platinum(II) Compound: Mechanism and Roles of an Upper Triplet State

inferred← citeshttps://doi.org/10.1002/chem.202300340openalex-snapshot

NHC‐Stabilised Parent Tripentelyltrielanes

inferred← citeshttps://doi.org/10.1002/chem.202401710openalex-snapshot

Electronic and Molecular Structures of a Series of Nickel Bis‐1,1‐Dithiolates

inferred← citeshttps://doi.org/10.1002/chem.202403665openalex-snapshot

Structures of Gas‐Phase Hydrated Phosphotyrosine Revealed by Soft X‐ray Action Spectroscopy

inferred← citeshttps://doi.org/10.1002/chem.202404533openalex-snapshot

Poly(Ferrocenylene Iminoborane) and the Merging of 1,1’‐Ferrocenylene with p ‐Phenylene Iminoborane Building Blocks into Alternating Copolymers, Oligomers, and Macrocycles

inferred← citeshttps://doi.org/10.1002/chem.202500490openalex-snapshot

Tethered Enantiopure Boramidines for Advanced Chiroptical Studies

inferred← citeshttps://doi.org/10.1002/cmdc.202400006openalex-snapshot

Exploring Raloxifene‐Based Metallodrugs: A Versatile Vector Combined with Platinum(II), Palladium(II) and Nickel(II) Dichlorides and Carborates against Triple‐Negative Breast Cancer

inferred← citeshttps://doi.org/10.1002/cmr.a.21409openalex-snapshot

Probing nitrite ion dynamics in Na NO 2 crystals by solid‐state 17O NMR

inferred← citeshttps://doi.org/10.1002/cphc.201100397openalex-snapshot

Spin–Orbit Coupling in Phosphorescent Iridium(III) Complexes

inferred← citeshttps://doi.org/10.1002/cphc.201300596openalex-snapshot

Reactivity of Dicoordinated Stannylones (Sn0) versus Stannylenes (SnII): An Investigation Using DFT‐Based Reactivity Indices

inferred← citeshttps://doi.org/10.1002/cphc.201500957openalex-snapshot

Exploring the Photodeactivation Pathways of Pt[O^N^C^N] Complexes: A Theoretical Perspective

inferred← citeshttps://doi.org/10.1002/cphc.201600945openalex-snapshot

Theoretical Investigation and Design of Highly Efficient Blue Phosphorescent Iridium(III) Complexes Bearing Fluorinated Aromatic Sulfonyl Groups

inferred← citeshttps://doi.org/10.1002/cphc.201700755openalex-snapshot

Relativistic Effect on 1J(M,C) in Me4M, Me3M−, Ph4M, and Ph3M− (M=Pb, Sn, Ge, Si, and/or C): Role of s‐Type Lone Pair Orbitals in the Distinct Effect for the Anionic Species

inferred← citeshttps://doi.org/10.1002/cphc.201800368openalex-snapshot

Unveiling the Dual Emission Photo‐Deactivation Mechanism of a Neutral Heteroleptic Iridium (III) Complex

inferred← citeshttps://doi.org/10.1002/cphc.201800470openalex-snapshot

Helicenes as Molecular Tweezers in the Formation of Cation−π Complexes. Bonding and Circular Dichroism Properties from Relativistic DFT Calculations

inferred← citeshttps://doi.org/10.1002/cphc.201900439openalex-snapshot

The Ligand‐Exchange Reactions of Rod‐Like Au25‐nMn (M=Au, Ag, Cu, Pd, Pt) Nanoclusters with Cysteine – A Density Functional Theory Study

inferred← citeshttps://doi.org/10.1002/cphc.202000649openalex-snapshot

Comparison of Density Functional and Correlated Wave Function Methods for the Prediction of Cu(II) Hyperfine Coupling Constants

inferred← citeshttps://doi.org/10.1002/cphc.202200601openalex-snapshot

BH4Ng+ (Ar−Rn): Viable Compounds with a B−Ng Covalent Bond

inferred← citeshttps://doi.org/10.1002/cphc.202200753openalex-snapshot

Unraveling the Efficiency of Thioxanthone Based Triplet Sensitizers: A Detailed Theoretical Study

inferred← citeshttps://doi.org/10.1002/cphc.202300528openalex-snapshot

Organometallic Allene [(μ‐C)(Fe(CO)4)2]: Bridging Carbon Showing Transformation from Classical Electron‐Sharing Bonding to Double σ‐Donor and Double π‐Acceptor Ligation

inferred← citeshttps://doi.org/10.1002/cphc.202400329openalex-snapshot

Deciphering Pyramidanes: A Quantum Chemical Topology Approach

inferred← citeshttps://doi.org/10.1002/cphc.202400978openalex-snapshot

Overcoming Challenges in Density Functional Theory‐Based Calculations of Hyperfine Coupling Constants for Heavy Heteroatom Radicals

inferred← citeshttps://doi.org/10.1002/cphc.202500317openalex-snapshot

Accurate Calculation of Electron Paramagnetic Resonance Parameters for Molybdenum Compounds

inferred← citeshttps://doi.org/10.1002/cplu.201200018openalex-snapshot

Shedding Light on Intermolecular Metal–Organic Ring Interactions by Theoretical Studies

inferred← citeshttps://doi.org/10.1002/cplu.202100518openalex-snapshot

Deciphering the Role of Noncovalent Interactions in the Conformations of Dibenzo‐1,5‐dichalcogenocines

inferred← citeshttps://doi.org/10.1002/cplu.202300163openalex-snapshot

Modular Synthesis of Phosphino Hydrazones and Their Use as Ligands in a Palladium‐Catalysed Cu‐Free Sonogashira Cross‐Coupling Reaction

inferred← citeshttps://doi.org/10.1002/cptc.202300219openalex-snapshot

Computational Modelling and Mechanistic Insight into Light‐Driven CO Dissociation of Square‐Planar Rhodium(I) Complexes

inferred← citeshttps://doi.org/10.1002/cssc.201701291openalex-snapshot

Reactive Electrophilic OI− Species Evidenced in High‐Performance Iridium Oxohydroxide Water Oxidation Electrocatalysts

inferred← citeshttps://doi.org/10.1002/ejic.200300386openalex-snapshot

Cluster Growth Reactions with Selenido‐Carbonyl Clusters − Synthesis, Characterisation and Theoretical Study of the Dimetallic closo Clusters [WRu3(μ4‐Se)2(μ‐CO)4(CO)6(L)2] (L = Phosphane) and of the Donor‐Acceptor Adduct [(CO)5W(μ4‐Se)Ru3(μ3‐Se)(CO)7{P(CH2Ph)Ph2}2]

inferred← citeshttps://doi.org/10.1002/ejic.200400353openalex-snapshot

The Nature of the M≡E Bond: Theoretical Investigation of the Molecules [(RO)3M≡E] (M = Mo, W; E = N, P, As, Sb, Bi; R = H, Me) and [(Me3CO)3Mo≡P]

inferred← citeshttps://doi.org/10.1002/ejic.200700040openalex-snapshot

Electronic Structure of Linearly Coordinated EQ Complexes of the Type [(N3N)W(EQ)] [N3N = N(CH2CH2NSiMe3)3; E = P, As, Sb, Bi; Q = O, S, Se, Te]: A DFT Study

inferred← citeshttps://doi.org/10.1002/ejic.200700573openalex-snapshot

Olefin Complexes of Low‐Valent Rhenium

inferred← citeshttps://doi.org/10.1002/ejic.200801151openalex-snapshot

Carbon–Silicon Bond Activation by [Pd(ItBu)2] – the Molecular Structures of [Pd(Me3Si)(ItBu)(μ‐I)]2 and [Pd(CH2ItBu)I2]

inferred← citeshttps://doi.org/10.1002/ejic.201001200openalex-snapshot

DFT Study on Alkyl‐ and Haloborylene Complexes of Manganese and Rhenium: Structure and Bonding Energy Analysis in [(η 5 ‐C 5 H 5 )(CO) 2 M(BR)] and [(η 5 ‐C 5 H 5 )(CO) 2 M(BX)] (M = Mn, Re; R = Me, Et, i Pr, t Bu; X = F, Cl, Br, I)

inferred← citeshttps://doi.org/10.1002/ejic.201201378openalex-snapshot

Experimental and Computational Investigations of Tautomerism and Fluxionality in PCP‐ and PNP‐Bridged Heavy Chalcogenides

inferred← citeshttps://doi.org/10.1002/ejic.201201384openalex-snapshot

Tungsten Redox Waves in [XMW11O40]n– (X = P, Si, Al and M = W, Mo, V, Nb, Ti) Keggin Compounds – Effect of Localised/Delocalised Charges

inferred← citeshttps://doi.org/10.1002/ejic.201201439openalex-snapshot

Chalcogen–Nitrogen Secondary Bonding Interactions in the Gas Phase – Spectrometric Detection of Ionized Benzo‐2,1,3‐telluradiazole Dimers

inferred← citeshttps://doi.org/10.1002/ejic.201400019openalex-snapshot

Relevance of Dispersion Interactions in the Germylidyne and Stannylidyne Complexes of Manganese: Structure and Bonding‐Energy Analysis

inferred← citeshttps://doi.org/10.1002/ejic.201500931openalex-snapshot

Li4E8 (E = P, As, Sb, Bi) Clusters: The Quest for Realgar‐Type [E8]4– Zintl Anions

inferred← citeshttps://doi.org/10.1002/ejic.201600588openalex-snapshot

Reversible Redox Transformations of Bridging Sulfide Ligands within Bioctahedral Rhenium Cluster Anions

inferred← citeshttps://doi.org/10.1002/ejic.201700803openalex-snapshot

Unprecedented Inequivalent Metal Coordination Environments in a Mixed‐Ligand Dicobalt Complex

inferred← citeshttps://doi.org/10.1002/ejic.201800899openalex-snapshot

Vinyltrifluoroborate Complexes of Silver Supported by N‐Heterocyclic Carbenes

inferred← citeshttps://doi.org/10.1002/ejic.201801258openalex-snapshot

Ab Initio Modeling of Solar Cell Dye Sensitizers: The Hunt for Red Photons Continues

inferred← citeshttps://doi.org/10.1002/ejic.201900180openalex-snapshot

Selective Preparation of Sterically Encumbered Diaryltin Dihalides from Grignard Reagents via Salt Metathesis and Halide Exchange

inferred← citeshttps://doi.org/10.1002/ejic.202000474openalex-snapshot

195Pt and 15N NMR Data in Square Planar Platinum(II) Complexes of the Type [Pt(NH3)aXb]n (Xb = Combination of Halides): “NMR Effective Molecular Radius” of Coordinated Ammonia

inferred← citeshttps://doi.org/10.1002/ejic.202001140openalex-snapshot

Unveiling the Zirconium and Hafnium Speciation in Fluoride‐Nitric Acid Solutions by Paper Spray Ionization Mass Spectrometry Combined with DFT Calculations

inferred← citeshttps://doi.org/10.1002/ejic.202200611openalex-snapshot

A Cobalt(III)−Hydroxo Complex Bearing a Pentadentate Amidate Ligand as an Electrocatalyst for Water Oxidation

inferred← citeshttps://doi.org/10.1002/ejic.202400420openalex-snapshot

Triplet State‐Promoted Kumada‐Corriu Coupling Catalyzed by Hydrotris(3,5‐diisopropylpyrazolyl)boratocobalt(III)diiodide

inferred← citeshttps://doi.org/10.1002/ejic.202500422openalex-snapshot

On the Origin of Solvent‐Dependent Ultraviolet–Visible Spectral Behavior of the Complexes [R 3 PAuCl] n (R = H, Me and Et, n = 1,2)

inferred← citeshttps://doi.org/10.1002/ejic.202500563openalex-snapshot

Complexation Behavior of Tri‐ n ‐Amyl Phosphate and Di‐ n ‐Amyl‐ n ‐Amyl Phosphonate With U(VI), Th(IV), Zr(IV), Nd(III), and Pd(II): Experimental and Theoretical Insights

inferred← citeshttps://doi.org/10.1002/ejoc.202100138openalex-snapshot

2‐(8‐Iodonaphthalen‐1‐yl)‐Substituted Nitronyl Nitroxide: Suppressed Reactivity of Iodine Atom and Unusual Temperature Dynamics of the EPR Spectrum

inferred← citeshttps://doi.org/10.1002/ejoc.70881openalex-snapshot

Spring‐Loaded p‐Block Ions: Homodesmotic Ring Strain Energy Benchmarks for Charged Three‐Membered Rings

inferred← citeshttps://doi.org/10.1002/hc.21193openalex-snapshot

Structural Changes Upon Oxidation of (PtBu2)2 and 1,4‐(CH2)2(PtBu)4: Transannular P–P Interactions in Cations of the 1,4‐C2P4 Ring

inferred← citeshttps://doi.org/10.1002/hlca.202300173openalex-snapshot

Probing the Nature of Surface Hydrides by Deuterium Quadrupolar Parameters: A Case Study on Silica‐Supported Zirconium Hydrides

inferred← citeshttps://doi.org/10.1002/hlca.202400142openalex-snapshot

Electronic Structures of Late versus Early Transition Metal Imido Complexes from 15 N‐NMR Signatures

inferred← citeshttps://doi.org/10.1002/jcc.10043openalex-snapshot

Spin densities in two‐component relativistic density functional calculations: Noncollinear versus collinear approach

inferred← citeshttps://doi.org/10.1002/jcc.10066openalex-snapshot

Four‐component relativistic Kohn–Sham theory

inferred← citeshttps://doi.org/10.1002/jcc.10082openalex-snapshot

Analytical energy gradient evaluation in relativistic and nonrelativistic density functional calculations

inferred← citeshttps://doi.org/10.1002/jcc.10383openalex-snapshot

QM/MM study of aqueous solvation of the uranyl fluoride [UO2F] complex

inferred← citeshttps://doi.org/10.1002/jcc.1056openalex-snapshot

Chemistry with ADF

inferred← citeshttps://doi.org/10.1002/jcc.20083openalex-snapshot

Are the solvent effects critical in the modeling of polyoxoanions?

inferred← citeshttps://doi.org/10.1002/jcc.20434openalex-snapshot

A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2− complex ion

inferred← citeshttps://doi.org/10.1002/jcc.20629openalex-snapshot

Substitution effect on the geometry and electronic structure of the ferrocene

inferred← citeshttps://doi.org/10.1002/jcc.20847openalex-snapshot

Determination of spin‐orbit coupling contributions in the framework of density functional theory

inferred← citeshttps://doi.org/10.1002/jcc.21080openalex-snapshot

Comprehensive ab initio calculation and simulation on the low‐lying electronic states of TlX (X = F, Cl, Br, I, and At)

inferred← citeshttps://doi.org/10.1002/jcc.21113openalex-snapshot

One‐electron spin‐orbit contribution by effective nuclear charges

inferred← citeshttps://doi.org/10.1002/jcc.23070openalex-snapshot

Relationship between dye–iodine binding and cell voltage in dye‐sensitized solar cells: A quantum‐mechanical look

inferred← citeshttps://doi.org/10.1002/jcc.23345openalex-snapshot

Activation of C–H bond in methane by Pd atom from the bonding evolution theory perspective

inferred← citeshttps://doi.org/10.1002/jcc.23556openalex-snapshot

Quantum‐chemical analyses of aromaticity, UV spectra, and NMR chemical shifts in plumbacyclopentadienylidenes stabilized by Lewis bases

inferred← citeshttps://doi.org/10.1002/jcc.23820openalex-snapshot

Ionic bonding of lanthanides, as influenced by d- and f-atomic orbitals, by core-shells and by relativity

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