On the public citation graph
New Relativistic ANO Basis Sets for Transition Metal Atoms
0 signed · 1103 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known work and none has been retracted — and get a dated CiteStamped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/10.1007/bf01114922openalex-snapshot
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions
inferredcites →https://doi.org/10.1007/s002140000209openalex-snapshot
Relativistic Gaussian basis sets for the elements K - Uuo
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(92)85581-topenalex-snapshot
Excitation energies in the nickel atom studied with the complete active space SCF method and second-order perturbation theory
inferredcites →https://doi.org/10.1016/j.cplett.2004.08.032openalex-snapshot
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
inferredcites →https://doi.org/10.1016/s0009-2614(02)00498-0openalex-snapshot
The restricted active space (RAS) state interaction approach with spin–orbit coupling
inferredcites →https://doi.org/10.1016/s0927-0256(03)00109-5openalex-snapshot
MOLCAS: a program package for computational chemistry
inferredcites →https://doi.org/10.1021/j100377a012openalex-snapshot
Second-order perturbation theory with a CASSCF reference function
inferredcites →https://doi.org/10.1021/j100377a013openalex-snapshot
Theoretical studies of the metallacyclopropenes c-[MX2C2H2] (M = C, Si, Ge, Sn; X = H, F)
inferredcites →https://doi.org/10.1021/j150472a018openalex-snapshot
Handbook of Chemistry and Physics.
inferredcites →https://doi.org/10.1021/jp031064+openalex-snapshot
Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set
inferredcites →https://doi.org/10.1063/1.451917openalex-snapshot
General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms
inferredcites →https://doi.org/10.1063/1.462209openalex-snapshot
Second-order perturbation theory with a complete active space self-consistent field reference function
inferredcites →https://doi.org/10.1080/00268970210158731openalex-snapshot
II: PROPERTIES OF DIATOMIC AND TRIATOMIC MOLECULES
inferredcites →https://doi.org/10.1103/physreva.33.3742openalex-snapshot
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.2139/ssrn.4532745openalex-extracted
Electronic Structure and Optical Spectra of Au- Ions in Rbcl
inferred← citeshttps://doi.org/10.1002/0470862106.ia614openalex-snapshot
Multiconfigurational Quantum Mechanics ( QM ) for Heavy Element Compounds
inferred← citeshttps://doi.org/10.1002/0470862106.ia661openalex-snapshot
Gaussian Basis Sets for Quantum Mechanical ( QM ) Calculations
inferred← citeshttps://doi.org/10.1002/9780470189078.ch6openalex-snapshot
Trransition Metal‐ and Actinide‐Containing Systems Studied with Multiconfigurational Quantum Chemical Methods
inferred← citeshttps://doi.org/10.1002/9781118698648.ch12openalex-snapshot
Quantum Chemical Characterization of Water Oxidation Catalysts
inferred← citeshttps://doi.org/10.1002/9781119951438.eibc0379openalex-snapshot
Multiconfigurational Quantum Mechanics ( QM ) for Heavy Element Compounds
inferred← citeshttps://doi.org/10.1002/9781119951438.eibc0408openalex-snapshot
Gaussian Basis Sets for Quantum Mechanical ( QM ) Calculations
inferred← citeshttps://doi.org/10.1002/9783527673476.ch6openalex-snapshot
Computational Modelling of the Magnetic Properties of Lanthanide Compounds
inferred← citeshttps://doi.org/10.1002/advs.202409730openalex-snapshot
Enhancement of Single‐Molecule Magnet Properties by Manipulating Intramolecular Dipolar Interactions
inferred← citeshttps://doi.org/10.1002/ange.200600110openalex-snapshot
A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans‐Bent versus Linear Geometry
inferred← citeshttps://doi.org/10.1002/ange.201600694openalex-snapshot
Strong Exchange Coupling in a Trimetallic Radical‐Bridged Cobalt(II)‐Hexaazatrinaphthylene Complex
inferred← citeshttps://doi.org/10.1002/ange.202112764openalex-snapshot
Magnetization Dynamics on Isotope‐Isomorphic Holmium Single‐Molecule Magnets
inferred← citeshttps://doi.org/10.1002/ange.202410019openalex-snapshot
Lanthanide‐Based Molecular Magnetic Semiconductors
inferred← citeshttps://doi.org/10.1002/anie.200600110openalex-snapshot
A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans‐Bent versus Linear Geometry
inferred← citeshttps://doi.org/10.1002/anie.201600694openalex-snapshot
Strong Exchange Coupling in a Trimetallic Radical‐Bridged Cobalt(II)‐Hexaazatrinaphthylene Complex
inferred← citeshttps://doi.org/10.1002/anie.202112764openalex-snapshot
Magnetization Dynamics on Isotope‐Isomorphic Holmium Single‐Molecule Magnets
inferred← citeshttps://doi.org/10.1002/anie.202410019openalex-snapshot
Lanthanide‐Based Molecular Magnetic Semiconductors
inferred← citeshttps://doi.org/10.1002/bkcs.10566openalex-snapshot
High‐Level Ab Initio Calculations of Molecular Properties of Chromium Monocarbonyl, CrCO
inferred← citeshttps://doi.org/10.1002/chem.200501352openalex-snapshot
The Prediction of the Nuclear Quadrupole Splitting of 119Sn Mössbauer Spectroscopy Data by Scalar Relativistic DFT Calculations
inferred← citeshttps://doi.org/10.1002/chem.200802338openalex-snapshot
Generating CuII–Oxyl/CuIII–Oxo Species from CuI–α‐Ketocarboxylate Complexes and O2: In Silico Studies on Ligand Effects and CH‐Activation Reactivity
inferred← citeshttps://doi.org/10.1002/chem.200903423openalex-snapshot
Study of the Light‐Induced Spin Crossover Process of the [FeII(bpy)3]2+ Complex
inferred← citeshttps://doi.org/10.1002/chem.201100774openalex-snapshot
On the Nature of Actinide– and Lanthanide–Metal Bonds in Heterobimetallic Compounds
inferred← citeshttps://doi.org/10.1002/chem.201101184openalex-snapshot
A New Route towards Redox Bistability through the Inspection of Manganese–Porphyrin Complexes
inferred← citeshttps://doi.org/10.1002/chem.201103096openalex-snapshot
Assessing Metal–Metal Multiple Bonds in CrCr, MoMo, and WW Compounds and a Hypothetical UU Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods
inferred← citeshttps://doi.org/10.1002/chem.201300222openalex-snapshot
Quantum Chemical Study of the Reactions between Pd+/Pt+ and H2O/H2S
inferred← citeshttps://doi.org/10.1002/chem.201301301openalex-snapshot
Computational Analysis of 47/49Ti NMR Shifts and Electric Field Gradient Tensors of Half‐Titanocene Complexes: Structure–Bonding–Property Relationships
inferred← citeshttps://doi.org/10.1002/chem.201302992openalex-snapshot
Ultrafast Deactivation Mechanism of the Excited Singlet in the Light‐Induced Spin Crossover of [Fe(2,2′‐bipyridine)3]2+
inferred← citeshttps://doi.org/10.1002/chem.201305039openalex-snapshot
Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal‐Field Models
inferred← citeshttps://doi.org/10.1002/chem.201402824openalex-snapshot
On the Electronic Structure and Photochemistry of Coordinatively Unsaturated Complexes: The Case of Nickel Bis‐dinitrogen, Ni(N 2 ) 2
inferred← citeshttps://doi.org/10.1002/chem.201602949openalex-snapshot
Atomic and Ionic Radii of Elements 1–96
inferred← citeshttps://doi.org/10.1002/chem.201604340openalex-snapshot
The First Lanthanide Complexes with a Redox‐Active Sulfur Diimide Ligand: Synthesis and Characterization of [LnCp*2(RN=)2S], Ln=Sm, Eu, Yb; R=SiMe3
inferred← citeshttps://doi.org/10.1002/chem.201605102openalex-snapshot
Ab Initio Crystal Field for Lanthanides
inferred← citeshttps://doi.org/10.1002/chem.201605549openalex-snapshot
Pentagonal Bipyramid FeII Complexes: Robust Ising‐Spin Units towards Heteropolynuclear Nanomagnets
inferred← citeshttps://doi.org/10.1002/chem.201702099openalex-snapshot
Analysis of Magnetic Anisotropy and the Role of Magnetic Dilution in Triggering Single‐Molecule Magnet (SMM) Behavior in a Family of CoIIYIII Dinuclear Complexes with Easy‐Plane Anisotropy
inferred← citeshttps://doi.org/10.1002/chem.201703755openalex-snapshot
Experimental and Theoretical Interpretation on the Magnetic Behavior in a Series of Pentagonal‐Bipyramidal DyIII Single‐Ion Magnets
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.201704657openalex-snapshot
Conceptual Insights into DFT Spin‐State Energetics of Octahedral Transition‐Metal Complexes through a Density Difference Analysis
inferred← citeshttps://doi.org/10.1002/chem.201704854openalex-snapshot
Effect of Second‐Order Spin–Orbit Coupling on the Interaction between Spin States in Spin‐Crossover Systems
inferred← citeshttps://doi.org/10.1002/chem.201801523openalex-snapshot
Exchange Interactions Switch Tunneling: A Comparative Experimental and Theoretical Study on Relaxation Dynamics by Targeted Metal Ion Replacement
inferred← citeshttps://doi.org/10.1002/chem.201902239openalex-snapshot
Probing the Local Magnetic Structure of the [FeIII(Tp)(CN)3]− Building Block Via Solid‐State NMR Spectroscopy, Polarized Neutron Diffraction, and First‐Principle Calculations
inferred← citeshttps://doi.org/10.1002/chem.201902766openalex-snapshot
Electronic Structure of N‐Bridged High‐Valent Diiron‐Oxo
inferred← citeshttps://doi.org/10.1002/chem.201903924openalex-snapshot
Single‐Chain Magnet Based on Cobalt(II) Thiocyanate as XXZ Spin Chain
inferred← citeshttps://doi.org/10.1002/chem.201904879openalex-snapshot
Single‐Molecule Magnets DyM2N@C80 and Dy2MN@C80 (M=Sc, Lu): The Impact of Diamagnetic Metals on Dy3+ Magnetic Anisotropy, Dy⋅⋅⋅Dy Coupling, and Mixing of Molecular and Lattice Vibrations
inferred← citeshttps://doi.org/10.1002/chem.202003520openalex-snapshot
Deposition of the Spin Crossover FeII–Pyrazolylborate Complex on Au(111) Surface at the Molecular Level
inferred← citeshttps://doi.org/10.1002/chem.202100626openalex-snapshot
Validation of Ab‐Initio‐Predicted Magnetic Anisotropies and Magneto‐structural Correlations in Linear Hetero‐trinuclear Dy III ‐Ni II 2 Compounds
inferred← citeshttps://doi.org/10.1002/chem.202100953openalex-snapshot
Solvato Modulation of the Magnetic Memory in Isotopically Enriched Erbium Polyoxometalate
inferred← citeshttps://doi.org/10.1002/chem.202201738openalex-snapshot
Reaction of Pertechnetate in Highly Alkaline Solution: Synthesis and Characterization of the Nitridotrioxotechnetate Ba[TcO3N]
inferred← citeshttps://doi.org/10.1002/chem.202300256openalex-snapshot
Determinative Effect of Axial Linearity on Single‐Molecule Magnet Performance in Dinuclear Dysprosium Complexes
inferred← citeshttps://doi.org/10.1002/chem.202300445openalex-snapshot
Reversible Pressure‐Magnetic Modulation in a Tetrathiafulvalene‐Based Dyad Piezochromic Dysprosium Single‐Molecule Magnet**
inferred← citeshttps://doi.org/10.1002/chem.202401015openalex-snapshot
Investigation of Isolated IrF5−, IrF6− Anions and M[IrF6] (M=Na, K, Rb, Cs) Ion Pairs by Matrix‐Isolation Spectroscopy and Relativistic Quantum‐Chemical Calculations
inferred← citeshttps://doi.org/10.1002/chem.202404274openalex-snapshot
Hysteresis Photomodulation within Photochromic Assemblies of [Dy(Tp 2−py )F] + Single‐Molecule Magnets : Influence of the Supramolecular Magnetic Couplings.
inferred← citeshttps://doi.org/10.1002/chem.202500432openalex-snapshot
Dinitrogen Splitting without Barrier or Visible Light‐Driven: Reactions of Vanadium Trimers and Dimers with Dinitrogen
inferred← citeshttps://doi.org/10.1002/cjoc.202400600openalex-snapshot
Sandwich‐Type Single‐Molecule Magnets Complexes of Er( III ) with Ansa‐Cyclooctatetraenyl Ligands†
inferred← citeshttps://doi.org/10.1002/cphc.200700128openalex-snapshot
Calculation of EPR g Tensors for Transition‐Metal Complexes Based on Multiconfigurational Perturbation Theory (CASPT2)
inferred← citeshttps://doi.org/10.1002/cphc.201402398openalex-snapshot
Theoretical Modeling of Low‐Energy Electronic Absorption Bands in Reduced Cobaloximes
inferred← citeshttps://doi.org/10.1002/cphc.202000624openalex-snapshot
Non‐Bonded Radii of the Atoms Under Compression
inferred← citeshttps://doi.org/10.1002/cphc.202000845openalex-snapshot
Site‐Selective Real‐Time Observation of Bimolecular Electron Transfer in a Photocatalytic System Using L‐Edge X‐Ray Absorption Spectroscopy**
inferred← citeshttps://doi.org/10.1002/cphc.202100549openalex-snapshot
A Density Matrix Renormalization Group Study of the Low‐Lying Excited States of a Molybdenum Carbonyl‐Nitrosyl Complex
inferred← citeshttps://doi.org/10.1002/cphc.202200076openalex-snapshot
Comprehensive Theoretical View of the [Cu2O2] Side‐on‐Peroxo‐/Bis‐μ‐Oxo Equilibria
inferred← citeshttps://doi.org/10.1002/cphc.202300036openalex-snapshot
High Valent Mercury Fluoride Ions
inferred← citeshttps://doi.org/10.1002/cphc.202300048openalex-snapshot
Photochemical Reaction Mechanism of Intramolecular H Transfer Reaction of H2C3O+⋅ Radical Cation
inferred← citeshttps://doi.org/10.1002/ejic.201001033openalex-snapshot
Beyond Kahn's Model: Substituent and Heteroatom Influence on Exchange Interaction in a Metal‐Verdazyl Complex
inferred← citeshttps://doi.org/10.1002/ejic.201200737openalex-snapshot
Copper(II) Cubane Complexes Built from Electro‐ and Photosensitive β‐Aminovinyl Trifluoromethyl Ketone Ligands
inferred← citeshttps://doi.org/10.1002/ejic.201200857openalex-snapshot
Vacancy‐Induced Deformation in a CoFe Prussian Blue Analogue – A Theoretical Investigation
inferred← citeshttps://doi.org/10.1002/ejic.201402084openalex-snapshot
Probing the Influence of the Ligands on the Magnetism of Dinuclear Manganese, Iron, and Chromium Complexes Supported by Aroylhydrazone
inferred← citeshttps://doi.org/10.1002/ejic.201700878openalex-snapshot
Lanthanide(III) Sandwich and Half‐Sandwich Complexes with Bulky Cyclooctatetraenyl Ligands: Synthesis, Structures, and Magnetic Properties
inferred← citeshttps://doi.org/10.1002/ejic.201700974openalex-snapshot
Study of the Electronic Structure of NiGa 2 S 4 and Extraction of the Spin Hamiltonian Parameters from Ab Initio Calculations
inferred← citeshttps://doi.org/10.1002/ejic.201700977openalex-snapshot
A Bis‐Binuclear NiII Complex with Easy and Hard Axes of Magnetization: Complementary Experimental and Theoretical Insights
inferred← citeshttps://doi.org/10.1002/ejic.201701246openalex-snapshot
1D Chains of Diruthenium Tetracarbonyl Sawhorse Complexes
inferred← citeshttps://doi.org/10.1002/ejic.202200010openalex-snapshot
Chiral Emissive Lanthanide Complexes from Enantiopure [6]Helicene‐bis(pyrazolyl)‐pyridine Ligands
inferred← citeshttps://doi.org/10.1002/ejic.202400626openalex-snapshot
THz‐EPR‐Based Direct Spectroscopic Determination of the Anisotropy Barrier of a Heteroleptic Bis‐Chelate Cobalt(II) Complex with Bis(sulfonamido)benzene Ligand and its Dynamic Magnetic Properties
inferred← citeshttps://doi.org/10.1002/jcc.20742openalex-snapshot
Theoretical study on the low‐lying electronic states of NiH and NiAt
inferred← citeshttps://doi.org/10.1002/jcc.21236openalex-snapshot
Energetics of [Fe(NCH)6]2+ via CASPT2 calculations: A spin‐crossover perspective
inferred← citeshttps://doi.org/10.1002/jcc.21697openalex-snapshot
Electronic structure and relative stability of 1:1 Cu‐O2 adducts from difference‐dedicated configuration interaction calculations
inferred← citeshttps://doi.org/10.1002/jcc.22965openalex-snapshot
The role of macrocyclic ligands in the peroxo/superoxo nature of Ni–O2 biomimetic complexes
inferred← citeshttps://doi.org/10.1002/jcc.23009openalex-snapshot
Rationalization of the behavior of M2(CH3CS2)4I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations
inferred← citeshttps://doi.org/10.1002/jcc.23428openalex-snapshot
A new module for constrained multi‐fragment geometry optimization in internal coordinates implemented in the MOLCAS package
inferred← citeshttps://doi.org/10.1002/jcc.23646openalex-snapshot
Extension of accompanying coordinate expansion and recurrence relation method for general‐contraction basis sets
inferred← citeshttps://doi.org/10.1002/jcc.23871openalex-snapshot
Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe 3+ /Fe 2+ bimetallic complex
inferred← citeshttps://doi.org/10.1002/jcc.24221openalex-snapshot
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
inferred← citeshttps://doi.org/10.1002/jcc.24237openalex-snapshot
Cost and sensitivity of restricted active‐space calculations of metal L‐edge X‐ray absorption spectra
inferred← citeshttps://doi.org/10.1002/jcc.24283openalex-snapshot
On the zeroth‐order hamiltonian for CASPT 2 calculations of spin crossover compounds
inferred← citeshttps://doi.org/10.1002/jcc.24469openalex-snapshot
Description of excited states in [Re(Imidazole)(CO)3(Phen)]+ including solvent and spin‐orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach
inferred← citeshttps://doi.org/10.1002/jcc.25214openalex-snapshot
An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials
inferred← citeshttps://doi.org/10.1002/jcc.25535openalex-snapshot
Excited‐State Reactivity of [Mn(im)(CO)3(phen)]+: A Structural Exploration
inferred← citeshttps://doi.org/10.1002/jcc.25832openalex-snapshot
Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions
inferred← citeshttps://doi.org/10.1002/jcc.26014openalex-snapshot
Computational Assessment of MLCT versus MC Stabilities in First‐to‐Third‐Row d6 Pseudo‐Octahedral Transition Metal Complexes
inferred← citeshttps://doi.org/10.1002/jcc.26201openalex-snapshot
Complete active space analysis of a reaction pathway: Investigation of the oxygen–oxygen bond formation
inferred← citeshttps://doi.org/10.1002/jcc.26355openalex-snapshot
All‐electron scalar relativistic basis sets for the elements Rb–Xe
inferred← citeshttps://doi.org/10.1002/jcc.26420openalex-snapshot
Electronic structures of NbGen −/0/+ ( n = 1–3) clusters from multiconfigurational CASPT2 and density matrix renormalization group ‐CASPT2 calculations
inferred← citeshttps://doi.org/10.1002/jcc.26856openalex-snapshot
On the highest oxidation states of the actinoids in AnO4 molecules (An = Ac – Cm): A DMRG ‐CASSCF study
inferred← citeshttps://doi.org/10.1002/jcc.27046openalex-snapshot
Computational investigation of functionalized carbenes on dinitrogen activation
inferred← citeshttps://doi.org/10.1002/jcc.27305openalex-snapshot
Theoretical prediction of closed‐shell paramagnetism for scandium and yttrium hydride
inferred← citeshttps://doi.org/10.1002/jcc.70227openalex-snapshot
Accurate Theoretical Assessment of MLCT Transitions in [M(Terpy)2]2+ (M = Fe, Ru, Os) Complexes
inferred← citeshttps://doi.org/10.1002/jcc.70505openalex-snapshot
Polarizability of 79 Monatomic Cations In Vacuo: Periodic Trends and Correlations With Other Ion‐Specific Properties
inferred← citeshttps://doi.org/10.1002/lpor.71808openalex-snapshot
Pressure‐Dependent Cr 3+ Luminescence Elucidated by Spectroscopic Analysis and Ab Initio Calculations
inferred← citeshttps://doi.org/10.1002/mrc.5111openalex-snapshot
Quantum chemical calculations of 77 Se and 125 Te nuclear magnetic resonance spectral parameters and their structural applications
inferred← citeshttps://doi.org/10.1002/open.202300291openalex-snapshot
Triplet‐Singlet Emission of d‐Block Metal Complexes Characterized by Spin‐Orbit Natural Transition Orbitals
inferred← citeshttps://doi.org/10.1002/qua.21042openalex-snapshot
Assessing the zero‐field splitting in magnetic molecules by wave function‐based methods
inferred← citeshttps://doi.org/10.1002/qua.21828openalex-snapshot
The charge capacitance of the chemical bond: Application to bonds containing metals
inferred← citeshttps://doi.org/10.1002/qua.22105openalex-snapshot
Spin crossover in Fe(II) complexes: An ab initio study of ligand σ‐donation
inferred← citeshttps://doi.org/10.1002/qua.22119openalex-snapshot
CASSCF/CASPT2 analysis of the fragmentation of H2 on a Pd4 cluster
inferred← citeshttps://doi.org/10.1002/qua.22963openalex-snapshot
Electronic structure of the ground and low‐lying electronic states of MoB and MoB +
inferred← citeshttps://doi.org/10.1002/qua.22991openalex-snapshot
On the role of the metal‐to‐ligand charge transfer states in the light‐induced spin crossover in Fe II (bpy) 3
inferred← citeshttps://doi.org/10.1002/qua.22992openalex-snapshot
The study of actinide chemistry with multiconfigurational quantum chemical methods
inferred← citeshttps://doi.org/10.1002/qua.23002openalex-snapshot
Potential energy curves and interpretation of electronic spectrum of the yttrium nitride
inferred← citeshttps://doi.org/10.1002/qua.23029openalex-snapshot
Transition metals compounds: Outstanding challenges for multiconfigurational methods
inferred← citeshttps://doi.org/10.1002/qua.23102openalex-snapshot
A CASSCF/CASPT2 study on the low‐lying electronic states of the CH3SS and its cation
inferred← citeshttps://doi.org/10.1002/qua.23219openalex-snapshot
Spin–orbit absorption spectroscopy of transition metal hydrides: A TD‐DFT and MS‐CASPT2 study of HM(CO)5(M = Mn, Re)
inferred← citeshttps://doi.org/10.1002/qua.24355openalex-snapshot
Gaussian basis sets for molecular applications
inferred← citeshttps://doi.org/10.1002/qua.24484openalex-snapshot
Theoretical study of electronic structure of rhodium mononitride and interpretation of experimental spectra
inferred← citeshttps://doi.org/10.1002/qua.24715openalex-snapshot
Density functional and multiconfigurational ab initio study of the ground and excited states of Os2
inferred← citeshttps://doi.org/10.1002/qua.25951openalex-snapshot
Relativistic calculations of AuSi+ and AuSi−
inferred← citeshttps://doi.org/10.1002/qua.25968openalex-snapshot
A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules
inferred← citeshttps://doi.org/10.1002/qua.26018openalex-snapshot
Ab initio and density functional theory study of the electronic structure of rhenium complexes with noninnocent dioxolene ligands: Localized vs delocalized valence states
inferred← citeshttps://doi.org/10.1002/qua.26361openalex-snapshot
An explanation of the unusual strength of the hydrogen bond in small water clusters
inferred← citeshttps://doi.org/10.1002/qua.26619openalex-snapshot
A density matrix renormalization group investigation on the electronic states of MnGen −/0/+ (n = 1–3) clusters
inferred← citeshttps://doi.org/10.1002/qua.26772openalex-snapshot
New implementation of spin‐orbit coupling calculation on multi‐configuration electron correlation theory
inferred← citeshttps://doi.org/10.1002/qua.27122openalex-snapshot
Excited states of aurocarbons: CASPT2 and CCSD (T) calculations of C2Au2 and C2Au4
inferred← citeshttps://doi.org/10.1002/vjch.202000215openalex-snapshot
Low‐lying states of TaGe −/0/+ clusters from the CASPT2 and DMRG‐CASPT2 calculations
inferred← citeshttps://doi.org/10.1002/vjch.202300355openalex-snapshot
Unveiling geometric and electronic structures of NbSi4−/0 clusters and electron detachments of the anionic cluster: A quantum chemical investigation
inferred← citeshttps://doi.org/10.1002/vjch.70062openalex-snapshot
Exploring the low‐lying states of CrB n −/0/+ ( n = 1–3) clusters using DMRG‐CASPT2 method
inferred← citeshttps://doi.org/10.1002/wcms.1177openalex-snapshot
All‐electron basis sets for heavy elements
inferred← citeshttps://doi.org/10.1002/wcms.1433openalex-snapshot
Theoretical X‐ray spectroscopy of transition metal compounds
inferred← citeshttps://doi.org/10.1002/wcms.67openalex-snapshot
Relativistic Douglas–Kroll–Hess theory
inferred← citeshttps://doi.org/10.1002/zaac.201500595openalex-snapshot
Theoretically Predicted and Experimentally Observed Relaxation Pathways of two Heterodinuclear 3d‐4f Complexes
inferred← citeshttps://doi.org/10.1002/zaac.201900288openalex-snapshot
Spin Interactions and Magnetic Anisotropy in a Triangular Nickel(II) Complex with Triaminoguanidine Ligand Framework
inferred← citeshttps://doi.org/10.1002/zaac.202000054openalex-snapshot
Pentanuclear Nickel(II) Complex with two Vertex‐Shared Triaminoguanidine Fragments and Symmetric Capping Ligand
inferred← citeshttps://doi.org/10.1007/430_2010_37openalex-snapshot
Electron Density in Quantum Theory
inferred← citeshttps://doi.org/10.1007/978-3-030-11714-6_7openalex-snapshot
Multiconfigurational Approach to X-ray Spectroscopy of Transition Metal Complexes
inferred← citeshttps://doi.org/10.1007/978-3-030-67262-1_5openalex-snapshot
Basis Sets for Correlated Methods
inferred← citeshttps://doi.org/10.1007/978-3-030-67262-1_7openalex-snapshot
Basis Sets for Heavy Atoms
inferred← citeshttps://doi.org/10.1007/978-3-030-94984-6_10openalex-snapshot
Active Centers of Luminescent Materials
inferred← citeshttps://doi.org/10.1007/978-3-030-94984-6_8openalex-snapshot
Solid-State Lighting Phosphors
inferred← citeshttps://doi.org/10.1007/978-3-319-27282-5_42openalex-snapshot
Relativistic Methods in Computational Quantum Chemistry
inferred← citeshttps://doi.org/10.1007/978-3-319-55875-2_2openalex-snapshot
Wave Function Theories and Electronic Structure Methods: Quantum Chemistry, from Atoms to Molecules
inferred← citeshttps://doi.org/10.1007/978-3-319-95843-9_23openalex-snapshot
Electronic Properties of Iron Sites and Their Active Forms in Porphyrin-Type Architectures
inferred← citeshttps://doi.org/10.1007/978-3-642-28554-7_21openalex-snapshot
Electronic Properties of Iron Sites and Their Active Forms in Porphyrin-Type Architectures
inferred← citeshttps://doi.org/10.1007/978-3-642-41315-5_6openalex-snapshot
Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition: a comparative study of dissociation enthalpies
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_42-1openalex-snapshot
Relativistic Methods in Computational Quantum Chemistry
inferred← citeshttps://doi.org/10.1007/978-981-99-0329-0_5openalex-snapshot
The Stress Tensor σ(r) and Ehrenfest Force F(r)
inferred← citeshttps://doi.org/10.1007/s00214-009-0553-9openalex-snapshot
Ab initio study of the singlet-triplet splitting in reduced polyoxometalates
inferred← citeshttps://doi.org/10.1007/s00214-011-0898-8openalex-snapshot
Relativistic effects in low-lying electronic states of iron
inferred← citeshttps://doi.org/10.1007/s00214-011-0911-2openalex-snapshot
Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury
inferred← citeshttps://doi.org/10.1007/s00214-012-1217-8openalex-snapshot
Core correlating basis functions for elements 31–118
inferred← citeshttps://doi.org/10.1007/s00214-012-1238-3openalex-snapshot
Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition: a comparative study of dissociation enthalpies
inferred← citeshttps://doi.org/10.1007/s00214-012-1264-1openalex-snapshot
Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations
inferred← citeshttps://doi.org/10.1007/s00214-013-1339-7openalex-snapshot
Gaussian basis sets of quadruple zeta quality for potassium through xenon: application in CCSD(T) atomic and molecular property calculations
inferred← citeshttps://doi.org/10.1007/s00214-015-1726-3openalex-snapshot
Dissecting the bond-formation process of d 10-metal–ethene complexes with multireference approaches
inferred← citeshttps://doi.org/10.1007/s00214-016-1884-yopenalex-snapshot
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the light elements H–Ar
inferred← citeshttps://doi.org/10.1007/s00214-020-02648-2openalex-snapshot
Spectroscopic properties of diatomic molecules CdI and CsCd: ab initio calculations
inferred← citeshttps://doi.org/10.1007/s00214-020-2570-7openalex-snapshot
Evaluation of the electronic structure and charge transfer in the Cu2O22+ core using multiconfigurational methods
inferred← citeshttps://doi.org/10.1007/s00894-011-1154-9openalex-snapshot
A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca2-doped gold clusters: comparison with pure gold clusters
inferred← citeshttps://doi.org/10.1007/s00894-011-1283-1openalex-snapshot
Oxygenation of the phenylhalocarbenes. Are they spin-allowed or spin-forbidden reactions?
inferred← citeshttps://doi.org/10.1007/s00894-012-1365-8openalex-snapshot
Equilibrium geometries, stabilities, and electronic properties of the cationic Au n Be+ (n = 1-8) clusters: comparison with pure gold clusters
inferred← citeshttps://doi.org/10.1007/s00894-014-2285-6openalex-snapshot
The low-lying electronic states of ReB
inferred← citeshttps://doi.org/10.1007/s00894-017-3226-yopenalex-snapshot
Methodological CASPT2 study of the valence excited states of an iron-porphyrin complex
inferred← citeshttps://doi.org/10.1007/s10967-012-2181-4openalex-snapshot
Nuclear field shift effect in isotope fractionation of thallium
inferred← citeshttps://doi.org/10.1007/s13538-024-01477-zopenalex-snapshot
ZORA Basis Sets of 5 and 6 Zeta Valence Qualities for H-Ar: Application in Calculations of Atomic and Molecular Properties
inferred← citeshttps://doi.org/10.1016/b978-0-12-813840-3.00001-6openalex-snapshot
Introduction to the electronic structure, luminescence, and magnetism of lanthanides
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00041-6openalex-snapshot
Basis Sets for Relativistic Calculations
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00086-6openalex-snapshot
Relativistic Pseudopotentials
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00127-6openalex-snapshot
Modern Basis Sets Across the Periodic Table
inferred← citeshttps://doi.org/10.1016/b978-0-323-90891-7.00014-1openalex-snapshot
Theory developments and applications of next-generation QTAIM (NG-QTAIM)
inferred← citeshttps://doi.org/10.1016/bs.aiq.2023.02.001openalex-snapshot
Relativistic perturbative and infinite-order two-component methods for heavy elements: Radium atom
inferred← citeshttps://doi.org/10.1016/bs.hmm.2017.09.002openalex-snapshot
Magnetic Relaxation of Lanthanide-Based Molecular Magnets
inferred← citeshttps://doi.org/10.1016/j.apsusc.2017.06.024openalex-snapshot
Chemical tailoring of Single Molecule Magnet behavior in films of Dy(III) dimers
inferred← citeshttps://doi.org/10.1016/j.ccr.2011.01.051openalex-snapshot
Photophysics of isomerizable Re(I) complexes: A theoretical analysis
inferred← citeshttps://doi.org/10.1016/j.ccr.2014.10.015openalex-snapshot
First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets
inferred← citeshttps://doi.org/10.1016/j.chemphys.2007.05.028openalex-snapshot
A theoretical study of the binding and electronic spectrum of the Mo2 molecule
inferred← citeshttps://doi.org/10.1016/j.chemphys.2008.10.011openalex-snapshot
Excited states of ReO4- : A comprehensive time-dependent relativistic density functional theory study
inferred← citeshttps://doi.org/10.1016/j.chemphys.2013.11.002openalex-snapshot
On the role of solvent effects on the electronic transitions in Fe(II) and Ru(II) complexes
inferred← citeshttps://doi.org/10.1016/j.chemphys.2018.09.039openalex-snapshot
On the development of the exact two-component relativistic method for calculating indirect NMR spin-spin coupling constants
inferred← citeshttps://doi.org/10.1016/j.chemphys.2020.110786openalex-snapshot
Quantifying similarity for spectra with a large number of overlapping transitions: Examples from soft X-ray spectroscopy
inferred← citeshttps://doi.org/10.1016/j.chempr.2020.04.024openalex-snapshot
Enhancing Magnetic Hysteresis in Single-Molecule Magnets by Ligand Functionalization
inferred← citeshttps://doi.org/10.1016/j.comptc.2011.12.023openalex-snapshot
Assessment of B3LYP combined with various ECP basis sets for systems containing Pd, Sn, and Pb
inferred← citeshttps://doi.org/10.1016/j.comptc.2015.06.028openalex-snapshot
Further studies into the photodissociation pathways of phenylperoxyl radicals
inferred← citeshttps://doi.org/10.1016/j.comptc.2016.03.031openalex-snapshot
Role of relativity in energy pattern of low-lying terms of Fe, Ru and Os
inferred← citeshttps://doi.org/10.1016/j.comptc.2021.113511openalex-snapshot
ZORA double zeta basis sets for fifth row elements: Application in studies of electronic structures of atoms and molecules
inferred← citeshttps://doi.org/10.1016/j.comptc.2023.114031openalex-snapshot
A DMRG-CASPT2 investigation on the electronic states of NiSi−/0/+ (n = 1–3) clusters
inferred← citeshttps://doi.org/10.1016/j.cplett.2005.10.141openalex-snapshot
The lowest-lying doublet electronic states of CoC – A theoretical study
inferred← citeshttps://doi.org/10.1016/j.cplett.2006.12.082openalex-snapshot
A CASPT2 study of the excited states of adenine tautomers with silver ions
inferred← citeshttps://doi.org/10.1016/j.cplett.2009.01.031openalex-snapshot
Hydrated metal-oxide versus dihydroxide structures of [MO2H2]+ cations with M Fe, Co, and Ni
inferred← citeshttps://doi.org/10.1016/j.cplett.2009.09.044openalex-snapshot
Relativistic contracted Gaussian-type basis functions for atoms K through Xe
inferred← citeshttps://doi.org/10.1016/j.cplett.2009.11.034openalex-snapshot
‘Relativistic bond’ in complexes of Cu, Ag, and Au elements with phosphine
inferred← citeshttps://doi.org/10.1016/j.cplett.2010.03.022openalex-snapshot
Electronic structure and chemical bonding in W2 molecule
inferred← citeshttps://doi.org/10.1016/j.cplett.2010.07.032openalex-snapshot
Matrix isolation and computational studies of the CF2I radical
inferred← citeshttps://doi.org/10.1016/j.cplett.2011.01.047openalex-snapshot
Coupled-Cluster study of ‘no-pair’ bonding in the tetrahedral Cu4 cluster
inferred← citeshttps://doi.org/10.1016/j.cplett.2012.08.025openalex-snapshot
Theoretical study of the electronic structure of iridium monoxide
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.04.079openalex-snapshot
Quantum chemical study of the electronic structures of MnC2-/0 clusters and interpretation of the anion photoelectron spectra
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.07.045openalex-snapshot
All-electron double zeta basis sets for the most fifth-row atoms: Application in DFT spectroscopic constant calculations
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.12.002openalex-snapshot
Density functional and multireference ab initio study of the ground and excited states of Ru2
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.06.046openalex-snapshot
Molecular and electronic structures of the NbC2−/0 clusters through the assignment of the anion photoelectron spectra by quantum chemical calculations
inferred← citeshttps://doi.org/10.1016/j.cplett.2015.01.005openalex-snapshot
A quantum informational approach for dissecting chemical reactions
showing the first 200 of 1087 · page through all 1087
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.