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Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn

https://doi.org/10.1063/1.1998907

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inferredcites →https://doi.org/10.1002/(sici)1097-461x(1997)61:3<443::aid-qua11>3.0.co;2-aopenalex-snapshot

First-row transition-metal hydrides: A challenging playground for new theoretical approaches

inferredcites →https://doi.org/10.1002/jcc.10251openalex-snapshot

Development of new pseudopotential methods: Improved model core potentials for the first‐row transition metals

inferredcites →https://doi.org/10.1002/jcc.540080614openalex-snapshot

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inferredcites →https://doi.org/10.1006/jmsp.1997.7301openalex-snapshot

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inferredcites →https://doi.org/10.1006/jmsp.1997.7512openalex-snapshot

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inferredcites →https://doi.org/10.1007/978-94-009-4656-9openalex-snapshot

Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry

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inferred← citeshttps://doi.org/10.1002/chem.201905596openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/chem.202003454openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/chem.202100416openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/chem.202404496openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/cphc.200700504openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/cphc.201100286openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/cphc.201100973openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/cphc.202200789openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/cphc.202200903openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/cphc.202300365openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/cphc.202300370openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/cplu.201300174openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/cplu.201402284openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/cplu.202400613openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/ejic.200900836openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/ejic.201700575openalex-snapshot

Methylsulfanyl‐Stabilized Rotamers of Cobalt Bis(dicarbollide)

inferred← citeshttps://doi.org/10.1002/ejic.201700810openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/ejic.201701391openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/ejic.201800918openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/ejic.201801304openalex-snapshot

Double and Reversible Alkyl Transfer from ZrBn4/HfBn4 to a Diiminepyridine Ligand

inferred← citeshttps://doi.org/10.1002/ejic.201900154openalex-snapshot

Reactivity of Monomeric N→Ge Coordinated Germanium(II) Hydrides

inferred← citeshttps://doi.org/10.1002/ejic.201901035openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/hlca.200800411openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/hlca.202500049openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.20717openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.20971openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.21030openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.21059openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.21277openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.21811openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.21901openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.23073openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.23190openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.23688openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.23802openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.24289openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.24439openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.24501openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.24705openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.24752openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.24859openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.24894openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.25527openalex-snapshot

Spin State Energetics of VGen−/0 (n = 5–7) Clusters and New Assignments of the Anion Photoelectron Spectra

inferred← citeshttps://doi.org/10.1002/jcc.25714openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.26057openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.26196openalex-snapshot

Natural transition orbitals for complex two‐component excited state calculations

inferred← citeshttps://doi.org/10.1002/jcc.26398openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.26726openalex-snapshot

Implicit solvation in domain based pair natural orbital coupled cluster ( DLPNO‐CCSD ) theory

inferred← citeshttps://doi.org/10.1002/jcc.27305openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.27324openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.27530openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.27544openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.70005openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.70019openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.70140openalex-snapshot

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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.70342openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jcc.70491openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/jrs.6209openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.21733openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.22065openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.22962openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.24355openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.24506openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.24537openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.24595openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.25206openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.25629openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.25819openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.25944openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.25978openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.26339openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.26515openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.26559openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.26663openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.26799openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.26881openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.27002openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/qua.27504openalex-snapshot

Phenol Photostatic Spectra and Quantum‐Classical Photodynamic Deprotonation

inferred← citeshttps://doi.org/10.1002/qua.70039openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/rcm.9744openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/slct.202203127openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/slct.202204517openalex-snapshot

Photoswitching Properties of 5‐Methoxy‐2‐ (2‐phenyldiazenyl) Pyridine

inferred← citeshttps://doi.org/10.1002/slct.202301410openalex-snapshot

Rotation of the η 3 ‐Propargyl Ligand in [(C 6 Me 5 H)M(CO) 2 (η 3 ‐C 3 H 3 )] + (M=Cr, Mo, W) Complexes

inferred← citeshttps://doi.org/10.1002/vjch.201800034openalex-snapshot

An investigation on the electronic structures of diatomic VSi0/−/+ clusters by CASSCF/CASPT2 method

inferred← citeshttps://doi.org/10.1002/vjch.202200057openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/wcms.1123openalex-snapshot

Atomic orbital basis sets

inferred← citeshttps://doi.org/10.1002/wcms.1433openalex-snapshot

Theoretical X‐ray spectroscopy of transition metal compounds

inferred← citeshttps://doi.org/10.1002/wcms.59openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/wcms.67openalex-snapshot

Relativistic Douglas–Kroll–Hess theory

inferred← citeshttps://doi.org/10.1002/wcms.70063openalex-snapshot

From Collinear to Noncollinear Spin Density Functionals: The Multicollinear Approach

inferred← citeshttps://doi.org/10.1002/zaac.201700292openalex-snapshot

Swedenborgite CaBa(Mn2Fe2)O7 with Spin Ordering on a Geometrically Frustrated, Polar, Non‐centrosymmetric S = 5/2 Lattice

inferred← citeshttps://doi.org/10.1002/zaac.202100156openalex-snapshot

The Dioxygen Complexes of VO2

inferred← citeshttps://doi.org/10.1007/978-3-030-67262-1_5openalex-snapshot

Basis Sets for Correlated Methods

inferred← citeshttps://doi.org/10.1007/978-3-031-37196-7_5openalex-snapshot

Machine-Learning for Static and Dynamic Electronic Structure Theory

inferred← citeshttps://doi.org/10.1007/978-3-319-27282-5_42openalex-snapshot

Relativistic Methods in Computational Quantum Chemistry

inferred← citeshttps://doi.org/10.1007/978-3-319-42913-7_9-1openalex-snapshot

Coupled Cluster and Quantum Chemistry Schemes for Solids

inferred← citeshttps://doi.org/10.1007/978-3-319-44677-6_9openalex-snapshot

Coupled Cluster and Quantum Chemistry Schemes for Solids

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/10.1007/978-3-642-03432-9_11openalex-snapshot

The Jahn–Teller Effect in Binary Transition Metal Carbonyl Complexes

inferred← citeshttps://doi.org/10.1007/978-3-642-28445-8_17openalex-snapshot

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

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/10.1007/978-3-662-62327-5_93openalex-snapshot

Molecular constants of HMn X 7Σ+ manganese hydride

inferred← citeshttps://doi.org/10.1007/978-90-481-2596-8_9openalex-snapshot

The Correlation Consistent Composite Approach (ccCA): Efficient and Pan-Periodic Kinetics and Thermodynamics

inferred← citeshttps://doi.org/10.1007/978-90-481-2885-3_16openalex-snapshot

Coupled Cluster Calculations: Ovos as an Alternative Avenue Towards Treating Still Larger Molecules

inferred← citeshttps://doi.org/10.1007/978-94-007-0923-2_10openalex-snapshot

State-of-the-Art Calculations of the 3d Transition-Metal Dimers: Mn2 and Sc2

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/s00214-004-0607-yopenalex-snapshot

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5d elements Hf?Hg

inferred← citeshttps://doi.org/10.1007/s00214-006-0174-5openalex-snapshot

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4d elements Y–Cd

inferred← citeshttps://doi.org/10.1007/s00214-006-0175-4openalex-snapshot

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the actinides Ac–Lr

inferred← citeshttps://doi.org/10.1007/s00214-007-0310-xopenalex-snapshot

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

inferred← citeshttps://doi.org/10.1007/s00214-009-0725-7openalex-snapshot

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu

inferred← citeshttps://doi.org/10.1007/s00214-010-0764-0openalex-snapshot

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

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/s00214-011-1079-5openalex-snapshot

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

inferred← citeshttps://doi.org/10.1007/s00214-012-1124-zopenalex-snapshot

Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)

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/s00214-013-1339-7openalex-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/s00214-013-1407-zopenalex-snapshot

Improved accuracy benchmarks of small molecules using correlation consistent basis sets

inferred← citeshttps://doi.org/10.1007/s00214-013-1408-yopenalex-snapshot

All electron ab initio calculations on the ScTi molecule: a really hard nut to crack

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Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods

inferred← citeshttps://doi.org/10.1007/s00214-014-1515-4openalex-snapshot

Transition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods

inferred← citeshttps://doi.org/10.1007/s00214-014-1590-6openalex-snapshot

AMOEBA force field parameterization of the azabenzenes

inferred← citeshttps://doi.org/10.1007/s00214-015-1740-5openalex-snapshot

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inferred← citeshttps://doi.org/10.1007/s00214-017-2181-0openalex-snapshot

Assessment of basis sets for density functional theory-based calculations of core-electron spectroscopies

inferred← citeshttps://doi.org/10.1007/s00214-019-2438-xopenalex-snapshot

Exploring the structural and electronic properties of double-Fe atom-doped Si20 cluster by quantum chemical calculations

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Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies

inferred← citeshttps://doi.org/10.1007/s00214-020-02636-6openalex-snapshot

The aromatic fullerene-like silicon cage with 12 Si5 pentagons stabilized by a V3 unit

inferred← citeshttps://doi.org/10.1007/s00214-020-2584-1openalex-snapshot

Reference spaces for multireference coupled-cluster theory: the challenge of the CoH molecule

inferred← citeshttps://doi.org/10.1007/s00216-011-4785-xopenalex-snapshot

Photoionization cross-section weighted DFT simulations as promising tool for the investigation of the electronic structure of open shell metal-phthalocyanines

inferred← citeshttps://doi.org/10.1007/s00339-008-5005-1openalex-snapshot

Density functional theory of transition metal phthalocyanines, II: electronic structure of MnPc and FePc—symmetry and symmetry breaking

inferred← citeshttps://doi.org/10.1007/s00339-008-5007-zopenalex-snapshot

Density functional theory of transition metal phthalocyanines, I: electronic structure of NiPc and CoPc—self-interaction effects

inferred← citeshttps://doi.org/10.1007/s00706-007-0798-8openalex-snapshot

Accurate thermochemistry from quantum chemical calculations?

inferred← citeshttps://doi.org/10.1007/s00775-011-0787-6openalex-snapshot

Correlated wavefunction methods in bioinorganic chemistry

inferred← citeshttps://doi.org/10.1007/s00894-013-2045-zopenalex-snapshot

Evaluation of density functional methods on the geometric and energetic descriptions of species involved in Cu+-promoted catalysis

inferred← citeshttps://doi.org/10.1007/s00894-014-2091-1openalex-snapshot

A DFT study of permanganate oxidation of toluene and its ortho-nitroderivatives

inferred← citeshttps://doi.org/10.1007/s00894-014-2114-yopenalex-snapshot

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inferred← citeshttps://doi.org/10.1007/s00894-015-2702-5openalex-snapshot

Small copper-doped silicon clusters CuSin (n = 4–10) and their anions: structures, thermochemistry, and electron affinities

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/s00894-017-3461-2openalex-snapshot

A CASSCF/CASPT2 investigation on electron detachments from ScSi n − (n = 4–6) clusters

inferred← citeshttps://doi.org/10.1007/s00894-018-3691-yopenalex-snapshot

Analyzing ZnO clusters through the density-functional theory

inferred← citeshttps://doi.org/10.1007/s00894-020-04538-7openalex-snapshot

On polarization functions for Gaussian basis sets

inferred← citeshttps://doi.org/10.1007/s00894-021-04753-wopenalex-snapshot

Interpretation of photoelectron spectra of CoGen− (n = 4, 5) clusters by multiconfigurational RASPT2 calculations

inferred← citeshttps://doi.org/10.1007/s00894-023-05560-1openalex-snapshot

Diving into the optoelectronic properties of Cu(II) and Zn(II) curcumin complexes: a DFT and wavefunction benchmark

inferred← citeshttps://doi.org/10.1007/s00894-025-06428-2openalex-snapshot

Geometric and electronic structures of FeBn−/0/+ clusters (n = 1–3): insights from advanced computational methods

inferred← citeshttps://doi.org/10.1007/s10822-026-00942-yopenalex-snapshot

Rational design of anticancer metallodrugs

inferred← citeshttps://doi.org/10.1007/s10870-019-00817-1openalex-snapshot

Dinuclear Complex of Cu(II) Containing Chloride and Methoxide as Bridging-Ligands: A New Crystal Structure and DFT Calculations

inferred← citeshttps://doi.org/10.1007/s10876-021-01985-xopenalex-snapshot

Theoretical Study on Structural Stability, Growth Behavior and Photoelectron Spectroscopy of Copper-Doped Germanium Clusters CuGen−/0 (n = 4–13)

inferred← citeshttps://doi.org/10.1007/s10967-015-4425-6openalex-snapshot

Investigation of 90Sr(II) sorption onto graphene oxides studied by macroscopic experiments and theoretical calculations

inferred← citeshttps://doi.org/10.1007/s11085-021-10023-0openalex-snapshot

Oxidation-Enhanced Evaporation in High-Carbon Ferromanganese

inferred← citeshttps://doi.org/10.1007/s11224-013-0259-4openalex-snapshot

The molecular structure, bonding, and energetics of oxovanadium phthalocyanine: an experimental and computational study

inferred← citeshttps://doi.org/10.1007/s11224-015-0593-9openalex-snapshot

Synthesis, crystal structure, spectral characterization, and theoretical study of glycolato peroxido complexes of vanadium(V)

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