On the public citation graph
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post- d group 16–18 elements
0 signed · 2230 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1006/jmsp.1999.8039openalex-snapshot
Characterization of the Ground State of Br2 by Laser-Induced Fluorescence Fourier Transform Spectroscopy of the B3Π0–X1Σ System
inferredcites →https://doi.org/10.1007/978-1-4757-0961-2openalex-snapshot
Molecular Spectra and Molecular Structure
inferredcites →https://doi.org/10.1007/s002149900101openalex-snapshot
A small-core multiconfiguration Dirac-Hartree-Fock-adjusted pseudopotential for Tl - application to Tl X ( X = F, Cl, Br, I)
inferredcites →https://doi.org/10.1016/0003-4916(74)90333-9openalex-snapshot
Quantum electrodynamical corrections to the fine structure of helium
inferredcites →https://doi.org/10.1016/0009-2614(91)90005-topenalex-snapshot
The open-shell restricted Hartree—Fock singles and doubles coupled-cluster method including triple excitations CCSD (T): application to C+3
inferredcites →https://doi.org/10.1016/0009-2614(91)90430-hopenalex-snapshot
Second-order Møller-Plesset perturbation theory calculations with relativistic effective core potentials including spin-orbit operators
inferredcites →https://doi.org/10.1016/0009-2614(92)86093-wopenalex-snapshot
A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods
inferredcites →https://doi.org/10.1016/0010-4655(89)90136-7openalex-snapshot
GRASP: A general-purpose relativistic atomic structure program
inferredcites →https://doi.org/10.1016/0022-2852(84)90087-0openalex-snapshot
Spectra of the protonated rare gases
inferredcites →https://doi.org/10.1016/0301-0104(93)e0395-copenalex-snapshot
Relativistic calculations of excited states of molecular iodine
inferredcites →https://doi.org/10.1016/s0009-2614(89)87395-6openalex-snapshot
A fifth-order perturbation comparison of electron correlation theories
inferredcites →https://doi.org/10.1021/j100322a004openalex-snapshot
An open-shell spin-restricted coupled cluster method: application to ionization potentials in nitrogen
inferredcites →https://doi.org/10.1063/1.1305880openalex-snapshot
Small-core multiconfiguration-Dirac–Hartree–Fock-adjusted pseudopotentials for post- d main group elements: Application to PbH and PbO
inferredcites →https://doi.org/10.1063/1.1329891openalex-snapshot
Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets
inferredcites →https://doi.org/10.1063/1.1337864openalex-snapshot
Correlation consistent valence basis sets for use with the Stuttgart–Dresden–Bonn relativistic effective core potentials: The atoms Ga–Kr and In–Xe
inferredcites →https://doi.org/10.1063/1.1532314openalex-snapshot
Performance of coupled cluster theory in thermochemical calculations of small halogenated compounds
inferredcites →https://doi.org/10.1063/1.1622923openalex-snapshot
Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13–15 elements
inferredcites →https://doi.org/10.1063/1.442731openalex-snapshot
Collision energy dependence of the reactive scattering of Br with HAt
inferredcites →https://doi.org/10.1063/1.447640openalex-snapshot
The lowest rotational transition of several isotopic forms of KrD+
inferredcites →https://doi.org/10.1063/1.450454openalex-snapshot
Relativistic and correlation effects in pseudopotential calculations for Br, I, HBr, HI, Br2, and I2
inferredcites →https://doi.org/10.1063/1.456153openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
inferredcites →https://doi.org/10.1063/1.460533openalex-snapshot
The determination of accurate dipole polarizabilities α and γ for the noble gases
inferredcites →https://doi.org/10.1063/1.460941openalex-snapshot
Submillimeter wave spectroscopy of XeH+ and XeD+
inferredcites →https://doi.org/10.1063/1.464303openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
inferredcites →https://doi.org/10.1063/1.466439openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties
inferredcites →https://doi.org/10.1063/1.468948openalex-snapshot
Ab initio energy-adjusted pseudopotentials for the noble gases Ne through Xe: Calculation of atomic dipole and quadrupole polarizabilities
inferredcites →https://doi.org/10.1063/1.471636openalex-snapshot
Relativistic and correlation effects on molecular properties. I. The dihalogens F2, Cl2, Br2, I2, and At2
inferredcites →https://doi.org/10.1063/1.472066openalex-snapshot
Relativistic and correlation effects on molecular properties. II. The hydrogen halides HF, HCl, HBr, HI, and HAt
inferredcites →https://doi.org/10.1063/1.473932openalex-snapshot
Benchmark calculations with correlated molecular wave functions. X. Comparison with “exact” MP2 calculations on Ne, HF, H2O, and N2
inferredcites →https://doi.org/10.1063/1.478678openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton
inferredcites →https://doi.org/10.1063/1.555735openalex-snapshot
Binding Energies in Atomic Negative Ions: II
inferredcites →https://doi.org/10.1063/1.555747openalex-snapshot
Thermodynamic Properties of Key Organic Oxygen Compounds in the Carbon Range C1 to C4. Part 1. Properties of Condensed Phases
inferredcites →https://doi.org/10.1063/1.556018openalex-snapshot
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update
inferredcites →https://doi.org/10.1088/0953-4075/32/13/201openalex-snapshot
Highly accurate calculations of molecular electronic structure
inferredcites →https://doi.org/10.1103/physrev.41.721openalex-snapshot
The Energy Levels of a Rotating Vibrator
inferredcites →https://doi.org/10.1103/physreva.39.6016openalex-snapshot
Revision of the Douglas-Kroll transformation
inferredcites →https://doi.org/10.1139/v85-272openalex-snapshot
Integrated dipole oscillator strengths and dipole properties for Ne, Ar, Kr, Xe, HF, HCl, and HBr
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/0470862106.ia654openalex-snapshot
Noble Gas Compounds: Reliable Computational Methods
inferred← citeshttps://doi.org/10.1002/0470862106.ia661openalex-snapshot
Gaussian Basis Sets for Quantum Mechanical ( QM ) Calculations
inferred← citeshttps://doi.org/10.1002/9781118688304.ch7openalex-snapshot
Error‐Balanced Segmented Contracted Gaussian Basis Sets
inferred← citeshttps://doi.org/10.1002/9781119115557.ch6openalex-snapshot
Behaviour and Properties of Nuclear Fuels
inferred← citeshttps://doi.org/10.1002/9781119951438.eibc0405openalex-snapshot
Noble Gas Compounds: Reliable Computational Methods
inferred← citeshttps://doi.org/10.1002/9781119951438.eibc0408openalex-snapshot
Gaussian Basis Sets for Quantum Mechanical ( QM ) Calculations
inferred← citeshttps://doi.org/10.1002/adfm.78946openalex-snapshot
GeS as an Emerging OTS Material: Atomic Structure and Modeling of ON/OFF Switching
inferred← citeshttps://doi.org/10.1002/adma.202203351openalex-snapshot
Cluster‐Glass for Low‐Cost White‐Light Emission
inferred← citeshttps://doi.org/10.1002/adom.202202753openalex-snapshot
An investigation of Solid‐State Emission of Halogenated Diphenyl Phosphanyl Anthracenes
inferred← citeshttps://doi.org/10.1002/adom.202401212openalex-snapshot
Effect of Chlorine Inclusion in Wide Band Gap FAPbBr 3 Perovskites
inferred← citeshttps://doi.org/10.1002/adsc.202101380openalex-snapshot
Chiral Binaphthyl‐Based Iodonium Salt (Hypervalent Iodine(III)) as Hydrogen‐ and Halogen‐Bonding Bifunctional Catalyst: Insight into Abnormal Counteranion Effect and Asymmetric Synthesis of N,S‐Acetals
inferred← citeshttps://doi.org/10.1002/ange.200701688openalex-snapshot
Das blaue Xe4+‐Ion. Experimenteller Nachweis und theoretische Identifizierung
inferred← citeshttps://doi.org/10.1002/ange.200800142openalex-snapshot
The Molecular Cluster [Bi10Au2](SbBi3Br9)2
inferred← citeshttps://doi.org/10.1002/ange.200906990openalex-snapshot
NWHClI – ein kleines und kompaktes chirales Molekül mit großen Paritätsverletzungseffekten im Schwingungsspektrum
inferred← citeshttps://doi.org/10.1002/ange.201102321openalex-snapshot
Ein Iridium‐stabilisiertes, formal neutrales Te10‐Molekül mit Drei‐Zentren‐vier‐Elektronen‐Bindung
inferred← citeshttps://doi.org/10.1002/ange.201105237openalex-snapshot
Struktureller Beweis für ein höheres Polybromidmonoanion: Untersuchung von [N(C3H7)][Br9]
inferred← citeshttps://doi.org/10.1002/ange.201201959openalex-snapshot
A Combined Gas‐Phase Photoelectron Spectroscopic and Theoretical Study of Zeise’s Anion and Its Bromine and Iodine Analogues
inferred← citeshttps://doi.org/10.1002/ange.201300654openalex-snapshot
Unusual Inorganic Biradicals: A Theoretical Analysis
inferred← citeshttps://doi.org/10.1002/ange.201411210openalex-snapshot
Formale anti‐Carbopalladierungen nicht‐aktivierter Alkine: Voraussetzungen, mechanistische Untersuchungen und Anwendungen
inferred← citeshttps://doi.org/10.1002/ange.201803233openalex-snapshot
[Hg4Te8(Te2)4]8−: ein Schwermetall‐Porphyrinoid in einer lamellaren Struktur
inferred← citeshttps://doi.org/10.1002/ange.201813503openalex-snapshot
Superelektrophilie des 1,2‐Azaborins: Bildung von Addukten mit Xenon und Kohlenmonoxid
inferred← citeshttps://doi.org/10.1002/ange.201907359openalex-snapshot
Pentafluor(aryl)‐λ6‐tellane und Tetrafluor(aryl)(trifluormethyl)‐λ6‐tellane: von SF5‐ zu den TeF5‐ und TeF4CF3‐Gruppen
inferred← citeshttps://doi.org/10.1002/ange.202102679openalex-snapshot
Comment on “The Nature of Chalcogen‐Bonding‐Type Tellurium–Nitrogen Interactions”: Fixing the Description of Finite‐Temperature Effects Restores the Agreement Between Experiment and Theory
inferred← citeshttps://doi.org/10.1002/ange.202211496openalex-snapshot
N‐Heterocyclic Carbene‐Assisted Reversible Migratory Coupling of Aminoborane at Magnesium
inferred← citeshttps://doi.org/10.1002/ange.202414699openalex-snapshot
Bismuthenium Cations for the Transport of Chloride Anions via Pnictogen Bonding
inferred← citeshttps://doi.org/10.1002/ange.202416057openalex-snapshot
Planar Pentacoordinate Halogens
inferred← citeshttps://doi.org/10.1002/ange.202500292openalex-snapshot
Planar Tetracoordinate Oxygen Atoms
inferred← citeshttps://doi.org/10.1002/ange.6878935openalex-snapshot
Seitliche π‐Koordination einer C≡C‐Dreifachbindung an Technetium forciert durch den As , CC , As Alkin‐Pinzetten‐Liganden 1,2‐Bis(2‐(Diisopropylarsaneyl)‐4‐(Trifluormethyl)phenyl)Ethin
inferred← citeshttps://doi.org/10.1002/ange.9659580openalex-snapshot
Tailoring Hybrid Copper Iodide Cluster Glasses via Ligand Design for Stable Multifunctional X‐Ray Imaging
inferred← citeshttps://doi.org/10.1002/anie.200701688openalex-snapshot
The Blue Xe4+ Cation: Experimental Detection and Theoretical Characterization
inferred← citeshttps://doi.org/10.1002/anie.200800142openalex-snapshot
The Molecular Cluster [Bi10Au2](SbBi3Br9)2
inferred← citeshttps://doi.org/10.1002/anie.200906990openalex-snapshot
NWHClI: A Small and Compact Chiral Molecule with Large Parity‐Violation Effects in the Vibrational Spectrum
inferred← citeshttps://doi.org/10.1002/anie.201102321openalex-snapshot
An Iridium‐Stabilized, Formally Uncharged Te10 Molecule with 3‐Center–4‐Electron Bonding
inferred← citeshttps://doi.org/10.1002/anie.201201959openalex-snapshot
A Combined Gas‐Phase Photoelectron Spectroscopic and Theoretical Study of Zeise’s Anion and Its Bromine and Iodine Analogues
inferred← citeshttps://doi.org/10.1002/anie.201300654openalex-snapshot
Unusual Inorganic Biradicals: A Theoretical Analysis
inferred← citeshttps://doi.org/10.1002/anie.201411210openalex-snapshot
Formal anti‐Carbopalladation Reactions of Non‐Activated Alkynes: Requirements, Mechanistic Insights, and Applications
inferred← citeshttps://doi.org/10.1002/anie.201803233openalex-snapshot
[Hg4Te8(Te2)4]8−: A Heavy Metal Porphyrinoid Embedded in a Lamellar Structure
inferred← citeshttps://doi.org/10.1002/anie.201813503openalex-snapshot
Superelectrophilicity of 1,2‐Azaborine: Formation of Xenon and Carbon Monoxide Adducts
inferred← citeshttps://doi.org/10.1002/anie.201907359openalex-snapshot
Pentafluoro(aryl)‐λ6‐tellanes and Tetrafluoro(aryl)(trifluoromethyl)‐λ6‐tellanes: From SF5 to the TeF5 and TeF4CF3 Groups
inferred← citeshttps://doi.org/10.1002/anie.202102679openalex-snapshot
Comment on “The Nature of Chalcogen‐Bonding‐Type Tellurium–Nitrogen Interactions”: Fixing the Description of Finite‐Temperature Effects Restores the Agreement Between Experiment and Theory
inferred← citeshttps://doi.org/10.1002/anie.202211496openalex-snapshot
N‐Heterocyclic Carbene‐Assisted Reversible Migratory Coupling of Aminoborane at Magnesium
inferred← citeshttps://doi.org/10.1002/anie.202414699openalex-snapshot
Bismuthenium Cations for the Transport of Chloride Anions via Pnictogen Bonding
inferred← citeshttps://doi.org/10.1002/anie.202416057openalex-snapshot
Planar Pentacoordinate Halogens
inferred← citeshttps://doi.org/10.1002/anie.202500292openalex-snapshot
Planar Tetracoordinate Oxygen Atoms
inferred← citeshttps://doi.org/10.1002/anie.9659580openalex-snapshot
Tailoring Hybrid Copper Iodide Cluster Glasses via Ligand Design for Stable Multifunctional X‐Ray Imaging
inferred← citeshttps://doi.org/10.1002/asia.201300627openalex-snapshot
A Joint Photoelectron Spectroscopy and Theoretical Study on the Electronic Structure of UCl5− and UCl5
inferred← citeshttps://doi.org/10.1002/asia.201500785openalex-snapshot
Is Aerogen–π Interaction Capable of Initiating the Noncovalent Chemistry of Group 18?
inferred← citeshttps://doi.org/10.1002/asia.201601690openalex-snapshot
Ion‐Pair Halogen Bonds in 2‐Halo‐Functionalized Imidazolium Chloride Receptors: Substituent and Solvent Effects
inferred← citeshttps://doi.org/10.1002/asia.202100545openalex-snapshot
Chalcogen Bonds in Selenocysteine Seleninic Acid, a Functional GPx Constituent, and in Other Seleninic or Sulfinic Acid Derivatives
inferred← citeshttps://doi.org/10.1002/asia.202201279openalex-snapshot
Iodine‐Catalyzed Claisen‐Rearrangements of Allyl Aryl Ethers and Subsequent Iodocyclizations
inferred← citeshttps://doi.org/10.1002/asia.202300520openalex-snapshot
Fluoride Anions: Unexploited but Effective Halogen Bond Acceptors
inferred← citeshttps://doi.org/10.1002/asia.202500615openalex-snapshot
Boron‐Based Mg2Be2B7− Ternary Cluster Stabilizes a Monocyclic [B7]5− Heptagonal Ring: Chemical Bonding, Double 6π/6σ Aromaticity, and Dynamic Structural Fluxionality
inferred← citeshttps://doi.org/10.1002/cctc.202100342openalex-snapshot
Iodine‐Catalyzed Diels‐Alder Reactions
inferred← citeshttps://doi.org/10.1002/cctc.202300578openalex-snapshot
Theoretical Investigation of the Mechanism of the Hock Rearrangement with InCl 3 as Catalyst**
inferred← citeshttps://doi.org/10.1002/cctc.202501591openalex-snapshot
Organocatalytic Conversion of 1,2‐Disubstituted Epoxides to Cyclic Carbonates at Room Temperature and 1 Bar CO 2
inferred← citeshttps://doi.org/10.1002/chem.200600523openalex-snapshot
The Nature of Halogen⋅⋅⋅Halogen Synthons: Crystallographic and Theoretical Studies
inferred← citeshttps://doi.org/10.1002/chem.200700467openalex-snapshot
Is This a Chemical Bond? A Theoretical Study of Ng2@C60 (Ng=He, Ne, Ar, Kr, Xe)
inferred← citeshttps://doi.org/10.1002/chem.200701604openalex-snapshot
Fluorine⋅⋅⋅ and π⋅⋅⋅Alkali Metal Interactions Control in the Stereoselective Amide Enolate Alkylation with Fluorinated Oxazolidines (Fox) as a Chiral Auxiliary: An Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1002/chem.200701613openalex-snapshot
Nonpolar Dihydrogen Bonds—On a Gliding Scale from Weak Dihydrogen Interaction to Covalent HH in Symmetric Radical Cations [H n E‐H‐H‐EH n ] +
inferred← citeshttps://doi.org/10.1002/chem.200801035openalex-snapshot
Group 12 Dihalides: Structural Predilections from Gases to Solids
inferred← citeshttps://doi.org/10.1002/chem.200802060openalex-snapshot
Syntheses, Structures, and Comprehensive NMR Spectroscopic Investigations of Hetero‐Chalcogenidometallates: The Right Mix toward Multinary Complexes
inferred← citeshttps://doi.org/10.1002/chem.200802498openalex-snapshot
Silver(I) Complexes of the Weakly Coordinating Solvents SO2 and CH2Cl2: Crystal Structures, Bonding, and Energetics of [Ag(OSO)][Al{OC(CF3)3}4], [Ag(OSO)2/2][SbF6], and [Ag(CH2Cl2)2][SbF6]
inferred← citeshttps://doi.org/10.1002/chem.201101071openalex-snapshot
The Diiodine Basicity Scale: Toward a General Halogen‐Bond Basicity Scale
inferred← citeshttps://doi.org/10.1002/chem.201101395openalex-snapshot
Xenon–Nitrogen Chemistry: Gas‐Phase Generation and Theoretical Investigation of the Xenon–Difluoronitrenium Ion F2NXe+
inferred← citeshttps://doi.org/10.1002/chem.201101949openalex-snapshot
Is Electronegativity a Useful Descriptor for the Pseudo‐Alkali Metal NH4?
inferred← citeshttps://doi.org/10.1002/chem.201102785openalex-snapshot
Carboxylation of Arene CH Bonds with CO2: A DFT‐Based Approach to Catalyst Design
inferred← citeshttps://doi.org/10.1002/chem.201102960openalex-snapshot
Halogenated Benzene Cation Radicals
inferred← citeshttps://doi.org/10.1002/chem.201202567openalex-snapshot
Halogen Bonding from a Hard and Soft Acids and Bases Perspective: Investigation by Using Density Functional Theory Reactivity Indices
inferred← citeshttps://doi.org/10.1002/chem.201204312openalex-snapshot
Theoretical Insights into the Nature of Halogen Bonding in Prereactive Complexes
inferred← citeshttps://doi.org/10.1002/chem.201300917openalex-snapshot
On Two Different Objectives of the Concepts of Ionic Radii
inferred← citeshttps://doi.org/10.1002/chem.201500964openalex-snapshot
Ultraviolet Photolysis Studies on XeO4 in Noble‐Gas and F2 Matrices and the Formation and Characterization of a New XeVIII Oxide, (η2‐O2)XeO3
inferred← citeshttps://doi.org/10.1002/chem.201501580openalex-snapshot
Mechanistic Aspects of Aryl–Halide Oxidative Addition, Coordination Chemistry, and Ring‐Walking by Palladium
inferred← citeshttps://doi.org/10.1002/chem.201502762openalex-snapshot
Pyrrolo[3,2‐b]pyrroles—From Unprecedented Solvatofluorochromism to Two‐Photon Absorption
inferred← citeshttps://doi.org/10.1002/chem.201503484openalex-snapshot
Core Halogenation as a Construction Principle in Tuning the Material Properties of Tetraazaperopyrenes
inferred← citeshttps://doi.org/10.1002/chem.201504403openalex-snapshot
Advances on the Determination of the Astatine Pourbaix Diagram: Predomination of AtO(OH)2− over At− in Basic Conditions
inferred← citeshttps://doi.org/10.1002/chem.201600498openalex-snapshot
Differences and Commonalities in the Gas‐Phase Reactions of Closed‐Shell Metal Dioxide Clusters [MO2]+ (M=V, Nb, and Ta) with Methane
inferred← citeshttps://doi.org/10.1002/chem.201600922openalex-snapshot
Unexpected Behavior of the Heaviest Halogen Astatine in the Nucleophilic Substitution of Aryliodonium Salts
inferred← citeshttps://doi.org/10.1002/chem.201601213openalex-snapshot
η6‐Arene‐Zirconium‐PNP‐Pincer Complexes: Mechanism of Their Hydrogenolytic Formation and Their Reactivity as Zirconium(II) Synthons
inferred← citeshttps://doi.org/10.1002/chem.201601392openalex-snapshot
Comparison of Hydrogen and Gold Bonding in [XHX]−, [XAuX]−, and Isoelectronic [NgHNg]+, [NgAuNg]+ (X=Halogen, Ng=Noble Gas)
inferred← citeshttps://doi.org/10.1002/chem.201603173openalex-snapshot
Multi‐Pathway Consequent Chemoselectivities of CpRuCl(PPh3)2/MeI‐Catalysed Norbornadiene Alkyne Cycloadditions
inferred← citeshttps://doi.org/10.1002/chem.201604866openalex-snapshot
Tailoring Colors by O Annulation of Polycyclic Aromatic Hydrocarbons
inferred← citeshttps://doi.org/10.1002/chem.201703815openalex-snapshot
C(sp3)−H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process?
inferred← citeshttps://doi.org/10.1002/chem.201704899openalex-snapshot
Evidence for a Cooperative Mechanism Involving Two Palladium(0) Centers in the Oxidative Addition of Iodoarenes
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.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.201901319openalex-snapshot
Self‐Assembly of Macrocyclic Boronic Esters Bearing Tellurophene Moieties and Their Guest‐Responsive Phosphorescence
inferred← citeshttps://doi.org/10.1002/chem.202001210openalex-snapshot
Highly Efficient Luminescent Solar Concentrators Based on Benzoheterodiazole Dyes with Large Stokes Shifts
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.202003062openalex-snapshot
Insights into Ruthenium(II/IV)‐Catalyzed Distal C−H Oxygenation by Weak Coordination
inferred← citeshttps://doi.org/10.1002/chem.202100163openalex-snapshot
The Supramolecular Structural Chemistry of Pentafluorosulfanyl and Tetrafluorosulfanylene Compounds
inferred← citeshttps://doi.org/10.1002/chem.202100420openalex-snapshot
Analysis of Non‐innocence of Phosphaquinodimethane Ligands when Charge and Aromaticity Come into Play
inferred← citeshttps://doi.org/10.1002/chem.202101139openalex-snapshot
Systematic Access of Ternary Organotetrel‐Copper Chalcogenide Clusters by [PhTE3]3− Anions (T=Si, Sn; E=S, Se)
inferred← citeshttps://doi.org/10.1002/chem.202101832openalex-snapshot
Group 15 and 16 Nitrene‐Like Pnictinidenes
inferred← citeshttps://doi.org/10.1002/chem.202102284openalex-snapshot
Hydrogen and Halogen Bonding in Homogeneous External Electric Fields: Modulating the Bond Strengths
inferred← citeshttps://doi.org/10.1002/chem.202103325openalex-snapshot
Investigation of Bis(Perfluoro‐tert‐Butoxy) Halogenates(I/III)
inferred← citeshttps://doi.org/10.1002/chem.202201114openalex-snapshot
Ultra‐Long Lived Luminescent Triplet Excited States in Cyclic (Alkyl)(amino)carbene Complexes of Zn(II) Halides
inferred← citeshttps://doi.org/10.1002/chem.202201209openalex-snapshot
Mechanical Bond Enhanced Lithium Halide Ion‐Pair Binding by Halogen Bonding Heteroditopic Rotaxanes**
inferred← citeshttps://doi.org/10.1002/chem.202203181openalex-snapshot
Terminal Au−N and Au−O Units in Organometallic Frames
inferred← citeshttps://doi.org/10.1002/chem.202203570openalex-snapshot
Closing the Shell: Gas‐Phase Solvation of Halides by 1,3‐Butadiene
inferred← citeshttps://doi.org/10.1002/chem.202203774openalex-snapshot
Assessing Combinations of B(C6F5)3 and N2‐Derived Molybdenum Nitrido Complexes for Heterolytic Bond Activation
inferred← citeshttps://doi.org/10.1002/chem.202301556openalex-snapshot
A 2,2‐Difluoroimidazolidine Derivative for Deoxyfluorination Reactions: Mechanistic Insights by Experimental and Computational Studies
inferred← citeshttps://doi.org/10.1002/chem.202302102openalex-snapshot
Ruthenium‐Catalyzed Selective α‐Alkylation of β‐Naphthols using Primary Alcohols: Elucidating the Influence of Base and Water
inferred← citeshttps://doi.org/10.1002/chem.202400930openalex-snapshot
Migration of Condensed Aromatic Hydrocarbons During Alkyne‐Vinylidene Rearrangements
inferred← citeshttps://doi.org/10.1002/chem.202403496openalex-snapshot
Redox Cycling with Tellurium. Si−H Bond Activation by a Lewis Superacidic Tellurenyl Cation
inferred← citeshttps://doi.org/10.1002/chem.202502141openalex-snapshot
Redox Cycling at Tellurium: Selective and Multiple Activation of Si─H Bonds in Common Organosilanes and SiH4
inferred← citeshttps://doi.org/10.1002/cjoc.70431openalex-snapshot
Electronic Distribution Tuning of Passivators Enables High‐Efficiency and Stable Perovskite Solar Cells
inferred← citeshttps://doi.org/10.1002/cmdc.201100533openalex-snapshot
The σ‐Hole Phenomenon of Halogen Atoms Forms the Structural Basis of the Strong Inhibitory Potency of C5 Halogen Substituted Glucopyranosyl Nucleosides towards Glycogen Phosphorylase b
inferred← citeshttps://doi.org/10.1002/cphc.200700788openalex-snapshot
High‐Level Ab Initio Study of Anion–π Interactions in Pyridine and Pyrazine Rings Coordinated to AgI
inferred← citeshttps://doi.org/10.1002/cphc.200800132openalex-snapshot
Chemical Solutions in a Quantum Solvent: Anionic Electrolytes in 4He Nanodroplets
inferred← citeshttps://doi.org/10.1002/cphc.200800288openalex-snapshot
Cluster‐Controlled Photofragmentation: The Case of the Xe–Pyrrole Cluster
inferred← citeshttps://doi.org/10.1002/cphc.200900994openalex-snapshot
Far‐Infrared Spectra of Yttrium‐Doped Gold Clusters AunY (n=1–9)
inferred← citeshttps://doi.org/10.1002/cphc.201300075openalex-snapshot
Influence of the Li⋅⋅⋅π Interaction on the H/X⋅⋅⋅π Interactions in HOLi⋅⋅⋅C6H6⋅⋅⋅HOX/XOH (X=F, Cl, Br, I) Complexes
inferred← citeshttps://doi.org/10.1002/cphc.201300357openalex-snapshot
Structure and Stability of (NG)nCN3Be3+ Clusters and Comparison with (NG)BeY0/+
inferred← citeshttps://doi.org/10.1002/cphc.201402101openalex-snapshot
Ab Initio Study on the Stability of NgnBe2N2, NgnBe3N2 and NgBeSiN2 Clusters
inferred← citeshttps://doi.org/10.1002/cphc.201402205openalex-snapshot
Ion Pairing in Protic Ionic Liquids Probed by Far‐Infrared Spectroscopy: Effects of Solvent Polarity and Temperature
inferred← citeshttps://doi.org/10.1002/cphc.201402306openalex-snapshot
The Oxidation of Sulfur Dioxide by Single and Double Oxygen Transfer Paths
inferred← citeshttps://doi.org/10.1002/cphc.201402370openalex-snapshot
Stability of Noble‐Gas‐Bound SiH3+ Clusters
inferred← citeshttps://doi.org/10.1002/cphc.201402890openalex-snapshot
On the DFT Ground State of Crystalline Bromine and Iodine
inferred← citeshttps://doi.org/10.1002/cphc.201402906openalex-snapshot
Absolute Brønsted Acidities and pH Scales in Ionic Liquids
inferred← citeshttps://doi.org/10.1002/cphc.201700114openalex-snapshot
Quantifying the Effects of Halogen Bonding by Haloaromatic Donors on the Acceptor Pyrimidine
inferred← citeshttps://doi.org/10.1002/cphc.201900007openalex-snapshot
Structures and Energetics of NI3 and N2I4
inferred← citeshttps://doi.org/10.1002/cphc.201901023openalex-snapshot
On the Interplay between Charge‐Shift Bonding and Halogen Bonding
inferred← citeshttps://doi.org/10.1002/cphc.202000746openalex-snapshot
The HOX⋯SO2 (X=F, Cl, Br, I) Binary Complexes: Implications for Atmospheric Chemistry
inferred← citeshttps://doi.org/10.1002/cphc.202000852openalex-snapshot
Photoelectron Spectroscopy and Structures of X−⋅⋅⋅CH2O (X=F, Cl, Br, I) Complexes
inferred← citeshttps://doi.org/10.1002/cphc.202100068openalex-snapshot
Controlling Light‐Induced Proton Transfer from the GFP Chromophore
inferred← citeshttps://doi.org/10.1002/cphc.202100180openalex-snapshot
Towards an Understanding of Halide Interactions with the Carbonyl‐Containing Molecule CH3CHO
inferred← citeshttps://doi.org/10.1002/cphc.202200278openalex-snapshot
Spectroscopic Study of the Br−+CH3I→I−+CH3Br SN2 Reaction
inferred← citeshttps://doi.org/10.1002/cphc.202200733openalex-snapshot
Hydrogen Bonding versus Halogen Bonding: Spectroscopic Investigation of Gas‐Phase Complexes Involving Bromide and Chloromethanes
inferred← citeshttps://doi.org/10.1002/cphc.202200903openalex-snapshot
A Computational Study on Closed‐Shell Molecular Hexafluorides MF6 (M=S, Se, Te, Po, Xe, Rn, Cr, Mo, W, U) – Molecular Structure, Anharmonic Frequency Calculations, and Prediction of the NdF6 Molecule
inferred← citeshttps://doi.org/10.1002/cphc.202300509openalex-snapshot
Isomer‐Dependent Escape Rate of Xenon from a Water‐Soluble Cryptophane Cage Studied by Ab Initio Molecular Dynamics
inferred← citeshttps://doi.org/10.1002/cphc.202400547openalex-snapshot
Harmonic Scale Factors of Fundamental Transitions for Dispersion‐corrected Quantum Chemical Methods
inferred← citeshttps://doi.org/10.1002/cphc.202400607openalex-snapshot
Illuminating the Performance of Electron Withdrawing Groups in Halogen Bonding
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.202500833openalex-snapshot
Octahedral Coordinated Cluster TaN 12 + : Mass Spectrometry Detection, Photodissociation Observation, and Theoretical Exploration
inferred← citeshttps://doi.org/10.1002/cplu.202100285openalex-snapshot
Relating Bond Strength and Nature to the Thermodynamic Stability of Hypervalent Togni‐Type Iodine Compounds
inferred← citeshttps://doi.org/10.1002/ejic.200400763openalex-snapshot
Experimental and Theoretical Studies of Homoleptic Tellurium Cyanides Te(CN)x: Crystal Structure of Te(CN)2
inferred← citeshttps://doi.org/10.1002/ejic.200700092openalex-snapshot
Conformational Analysis of One‐Dimensional Coordination Polymers Based on [Cp2Cr2(CO)4(μ,η2‐P2)] by Solid‐State Multinuclear NMR Spectroscopy and Density Functional Calculations
inferred← citeshttps://doi.org/10.1002/ejic.200800700openalex-snapshot
A Combined Gas‐Phase Electron Diffraction/Mass Spectrometric Study of the Sublimation Processes of TeBr4 and TeI4: The Molecular Structure of Tellurium Dibromide and Tellurium Diiodide
inferred← citeshttps://doi.org/10.1002/ejic.200900940openalex-snapshot
1‐D‐Tin(II) Phenylchalcogenolato Complexes ∞1[Sn(EPh)2] (E = S, Se, Te) – Synthesis, Structures, Quantum Chemical Studies and Thermal Behaviour
inferred← citeshttps://doi.org/10.1002/ejic.201100721openalex-snapshot
How Important Is Backbonding in Metal Complexes Containing N‐Heterocyclic Carbenes? Structural and NBO Analysis
inferred← citeshttps://doi.org/10.1002/ejic.201200376openalex-snapshot
Tellurium–Nitrogen π‐Heterocyclic Chemistry – Synthesis, Structure, and Reactivity Toward Halides and Pyridine of 3,4‐Dicyano‐1,2,5‐telluradiazole
inferred← citeshttps://doi.org/10.1002/ejic.201300182openalex-snapshot
CO Activation by (Diphosphane)platinum(0): Carbonate and Acetone Formation – Experimental and Mechanistic Study
inferred← citeshttps://doi.org/10.1002/ejic.201402510openalex-snapshot
Protonated Digermane, Distannane, and Diplumbane: Can They Be Made in the Laboratory?
inferred← citeshttps://doi.org/10.1002/ejic.201501067openalex-snapshot
Preparation of Imidazol‐2‐ylidene Carbene Palladacycles with Bi‐ and Tridentate Schiff Bases – Analyses of the Spectroscopic, Molecular Structure, and DFT Calculation Data
inferred← citeshttps://doi.org/10.1002/ejic.201600471openalex-snapshot
Bonding Analysis in Homo‐ and Hetero‐Trihalide Species: A Charge Displacement Study
inferred← citeshttps://doi.org/10.1002/ejic.201700421openalex-snapshot
Intramolecularly Coordinated 2‐Iminomethylphenyltellurium Compounds
inferred← citeshttps://doi.org/10.1002/ejic.201701337openalex-snapshot
Bond Analysis in Dihalogen–Halide and Dihalogen–Dimethylchalcogenide Systems
inferred← citeshttps://doi.org/10.1002/ejic.201900167openalex-snapshot
Syntheses, Structures, and Bonding Analyses of Carbene‐Stabilized Stibinidenes
inferred← citeshttps://doi.org/10.1002/ejic.202000094openalex-snapshot
Exploring the Role of Strong Intramolecular Coordination of the 2‐(2'‐pyridyl)phenyl Group in Heavy Main Group Halides: Insights from Synthesis, Structural, and Bonding Analyses
inferred← citeshttps://doi.org/10.1002/ejic.202000800openalex-snapshot
Silyl Cations Stabilized by Pincer Type Ligands with Adjustable Donor Atoms
inferred← citeshttps://doi.org/10.1002/ejic.202100930openalex-snapshot
Synthesis and Reactivity of a Lewis‐Base‐Stabilized tert‐Butyl Arsanylborane: A Versatile Building Block for Arsenic‐Boron Oligomers
inferred← citeshttps://doi.org/10.1002/ejic.202200403openalex-snapshot
Implementing the Ambiphilicity of an Organotellurenyl Cation for the Synthesis of a Platinum(II)‐Based Carboxylate‐Bridged Heterobimetallic Complex: Structure and Bonding Analysis
inferred← citeshttps://doi.org/10.1002/ejic.202200482openalex-snapshot
Lewis Superacidic Divalent Bis(m‐terphenyl)element Cations [(2,6‐Mes2C6H3)2E]+ of Group 13 Revisited and Extended (E=B, Al, Ga, In, Tl)
inferred← citeshttps://doi.org/10.1002/ejic.202200518openalex-snapshot
Computational Study of Very High Spin Actinyl Peroxide Matryoshka Nanoclusters
inferred← citeshttps://doi.org/10.1002/ejic.202200668openalex-snapshot
Hydrogen and Halogen Bonding to Au(I) Fluorido Complexes
inferred← citeshttps://doi.org/10.1002/ejic.202300478openalex-snapshot
The Unique Ambiphilicity of Tellurium in the [MesitylTe(I)(I2)(I3)]− Anion
inferred← citeshttps://doi.org/10.1002/ejic.202300629openalex-snapshot
Synthesis of a Novel Hybrid Ligand System Incorporating Classic Moieties through Acylation of 2,3,3‐Trimethylindolenine
inferred← citeshttps://doi.org/10.1002/ejic.202400185openalex-snapshot
Layered Ag(I), Cd(II) and Cu(I) Luminescent Coordination Polymers Assembled Through a Tri‐Pyridyl Cyclic Triimidazole Ligand
inferred← citeshttps://doi.org/10.1002/ejic.202400344openalex-snapshot
Organotellurium(II) and ‐(IV) Compounds with Picolinoylbis(thioureas): From Simple 1 : 1 Adducts to Multimetallic Aggregates
inferred← citeshttps://doi.org/10.1002/ejic.202400536openalex-snapshot
Probing Donor Acceptor Interactions of Chalcogenide Supported Fluorophosphonium Ions Using peri‐substituted Acenaphthyl Scaffolds
inferred← citeshttps://doi.org/10.1002/ejic.202400736openalex-snapshot
CuII and ZnII Complexes with 1,3,4‐Thiadiazole‐5‐Thiomethyl‐Based Diamide
inferred← citeshttps://doi.org/10.1002/ejoc.200700931openalex-snapshot
Reactions of Arenediazonium o‐Benzenedisulfonimides with Aliphatic Triorganoindium Compounds
inferred← citeshttps://doi.org/10.1002/ejoc.201300229openalex-snapshot
Synthesis of Cucurbit[6]uril Derivatives and Insights into Their Solubility in Water
inferred← citeshttps://doi.org/10.1002/jcc.20612openalex-snapshot
Revised model core potentials of s‐block elements
inferred← citeshttps://doi.org/10.1002/jcc.20702openalex-snapshot
Hartree–Fock exchange fitting basis sets for H to Rn †
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.21440openalex-snapshot
A dimensionless reaction coordinate for quantifying the lateness of transition states
inferred← citeshttps://doi.org/10.1002/jcc.21516openalex-snapshot
Computational studies on the mechanism and kinetics of Cl reaction with C2H5I
inferred← citeshttps://doi.org/10.1002/jcc.21759openalex-snapshot
Effect of the damping function in dispersion corrected density functional theory
inferred← citeshttps://doi.org/10.1002/jcc.21877openalex-snapshot
Acceleration of self‐consistent‐field convergence by combining conventional diagonalization and a diagonalization‐free procedure
inferred← citeshttps://doi.org/10.1002/jcc.21916openalex-snapshot
Interplay between halogen bond and lithium bond in MCN‐LiCN‐XCCH (M = H, Li, and Na; X = Cl, Br, and I) complex: The enhancement of halogen bond by a lithium bond
inferred← citeshttps://doi.org/10.1002/jcc.21949openalex-snapshot
Theoretical investigations of the reactivities of four‐membered N‐heterocyclic carbene analogues of the group 13 elements
inferred← citeshttps://doi.org/10.1002/jcc.22901openalex-snapshot
Seminumerical calculation of the Hartree–Fock exchange matrix: Application to two‐component procedures and efficient evaluation of local hybrid density functionals
inferred← citeshttps://doi.org/10.1002/jcc.23280openalex-snapshot
On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF
inferred← citeshttps://doi.org/10.1002/jcc.23317openalex-snapshot
Corrected small basis set Hartree‐Fock method for large systems
inferred← citeshttps://doi.org/10.1002/jcc.23577openalex-snapshot
Metalophilic interaction in gold halide: Quantum chemical study of AuX (X = Fat)
inferred← citeshttps://doi.org/10.1002/jcc.23951openalex-snapshot
The Reaction between Bromine and the Water Dimer and the Highly Exothermic Reverse Reaction
inferred← citeshttps://doi.org/10.1002/jcc.23986openalex-snapshot
Structure and stability of noble gas bound compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br)
inferred← citeshttps://doi.org/10.1002/jcc.23999openalex-snapshot
A theoretical study of imine hydrocyanation catalyzed by halogen‐bonding
inferred← citeshttps://doi.org/10.1002/jcc.24037openalex-snapshot
Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation
inferred← citeshttps://doi.org/10.1002/jcc.24190openalex-snapshot
A coupled‐cluster study on the noble gas binding ability of metal cyanides versus metal halides (metal = Cu, Ag, Au)
inferred← citeshttps://doi.org/10.1002/jcc.24264openalex-snapshot
Competition between hydrogen and halogen bonding in halogenated 1‐methyluracil: Water systems
inferred← citeshttps://doi.org/10.1002/jcc.24326openalex-snapshot
Scrutinizing “Invisible” astatine: A challenge for modern density functionals
inferred← citeshttps://doi.org/10.1002/jcc.24347openalex-snapshot
Comparative studies on group III σ-hole and π-hole interactions
inferred← citeshttps://doi.org/10.1002/jcc.24402openalex-snapshot
On the nature of interactions in the F2OXe…NCCH3complex: Is there the Xe(IV)N bond?
inferred← citeshttps://doi.org/10.1002/jcc.24446openalex-snapshot
Structure, stability, and nature of bonding in carbon monoxide bound complexes (E = group 14 element; X = H, F, Cl, Br, I)
inferred← citeshttps://doi.org/10.1002/jcc.24501openalex-snapshot
Refractive indices of organo‐metallic and ‐metalloid compounds: A long‐range corrected DFT study
inferred← citeshttps://doi.org/10.1002/jcc.24905openalex-snapshot
The bonding picture in hypervalent XF3 (X = Cl, Br, I, At) fluorides revisited with quantum chemical topology
inferred← citeshttps://doi.org/10.1002/jcc.25055openalex-snapshot
A computational study of samarium diiodide‐induced cyclizations of N‐oxoalkyl‐substituted methyl indole‐3‐carboxylates—A rationale of the diastereoselectivity
inferred← citeshttps://doi.org/10.1002/jcc.25099openalex-snapshot
Characterization of chalcogen bonding interactions via an in‐depth conceptual quantum chemical analysis
inferred← citeshttps://doi.org/10.1002/jcc.25195openalex-snapshot
Consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations
inferred← citeshttps://doi.org/10.1002/jcc.25209openalex-snapshot
Dispersion interactions between neighboring Bi atoms in (BiH3)2 and Te(BiR2)2
inferred← citeshttps://doi.org/10.1002/jcc.25727openalex-snapshot
Ab initio surface hopping excited‐state molecular dynamics approach on the basis of spin–orbit coupled states: An application to the A‐band photodissociation of CH3I
inferred← citeshttps://doi.org/10.1002/jcc.25733openalex-snapshot
Halogen bonding in mono‐ and dihydrated halobenzene
inferred← citeshttps://doi.org/10.1002/jcc.25779openalex-snapshot
Improving the description of solvent pairwise interactions using local solute/solvent three‐body functions. The case of halides and carboxylates in aqueous environment
inferred← citeshttps://doi.org/10.1002/jcc.25791openalex-snapshot
Electronic and geometric structure analysis of neutral and anionic alkali metal complexes of the CX series (X = O, S, Se, Te, Po): The case of M(CX)n = 1–4 (M = Li, Na) and their dimers
showing the first 200 of 2192 · page through all 2192
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.