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Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

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

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The Preparation and Structure of [Pt(S2N2){P(OR)nR′3–n}2] and [Pt(SeSN2){P(OMe)nPh3–n}2] (n = 0–3)

inferred← citeshttps://doi.org/10.1002/ejic.201000373openalex-snapshot

Investigation of the Zero‐Field Splitting in Six‐ and Seven‐Coordinate Mononuclear Mn II Complexes with N/O‐Based Ligands by Combining EPR Spectroscopy and Quantum Chemistry

inferred← citeshttps://doi.org/10.1002/ejic.201000382openalex-snapshot

Application of DFT Methods in the Study of VIVO2+–Peptide Interactions

inferred← citeshttps://doi.org/10.1002/ejic.201000737openalex-snapshot

Chromium–Chromium Bonding in Binuclear Azulene Chromium Carbonyl Complexes

inferred← citeshttps://doi.org/10.1002/ejic.201001329openalex-snapshot

Binuclear Carbonylheptalenechromium Complexes: Partition of Heptalene into a Complexed Heptafulvene Subunit and an Uncomplexed 1,3‐Diene Subunit for Coordination to a Multiply Bonded Pair of Chromium Atoms

inferred← citeshttps://doi.org/10.1002/ejic.201100155openalex-snapshot

Binuclear Pentalene Iron Carbonyl Complexes

inferred← citeshttps://doi.org/10.1002/ejic.201100422openalex-snapshot

The Effect of Trigonal Bipyramidal Distortion of Pentacoordinate VIVO2+ Species on their Structural, Electronic and Spectroscopic Parameters

inferred← citeshttps://doi.org/10.1002/ejic.201100932openalex-snapshot

The Nature of the Barrier to Phosphane Dissociation from Grubbs Olefin Metathesis Catalysts

inferred← citeshttps://doi.org/10.1002/ejic.201101249openalex-snapshot

Coordinating Properties of Pyrone and Pyridinone Derivatives, Tropolone and Catechol toward the VO2+ Ion: An Experimental and Computational Approach

inferred← citeshttps://doi.org/10.1002/ejic.201601066openalex-snapshot

Zinc(II) Complexes of N,N‐Di(2‐picolyl)hydrazones

inferred← citeshttps://doi.org/10.1002/ejic.201800090openalex-snapshot

VIVO and VIV Species Formed in Aqueous Solution by the Tridentate Glutaroimide–Dioxime Ligand – An Instrumental and Computational Characterization

inferred← citeshttps://doi.org/10.1002/ejic.202000429openalex-snapshot

“Pincer” Pyridine–Dicarbene–Iridium and ‐Ruthenium Complexes and Derivatives Thereof

inferred← citeshttps://doi.org/10.1002/ejoc.202300449openalex-snapshot

Quantifying the Electronic Effect of C4 and C4′ Positions of Bipyridine Ligand on Pd(II)/Rh(I)‐Catalyzed Conjugate Addition Reaction: A DFT Study

inferred← citeshttps://doi.org/10.1002/ijch.201400121openalex-snapshot

tBu3P/ZnR2 (R=Et, I) Frustrated Lewis Pair Catalysts for Functionalization and Reduction of CO2

inferred← citeshttps://doi.org/10.1002/jcc.21304openalex-snapshot

Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes

inferred← citeshttps://doi.org/10.1002/jcc.21575openalex-snapshot

Structural, electronic, bonding, magnetic, and optical properties of bimetallic [RunAum]0/+ (n + m ≤ 3) clusters

inferred← citeshttps://doi.org/10.1002/jcc.21705openalex-snapshot

Density functional study of structural, electronic, and optical properties of small bimetallic ruthenium‐copper clusters

inferred← citeshttps://doi.org/10.1002/jcc.21862openalex-snapshot

Is the spin‐orbit coupling important in the prediction of the 51V hyperfine coupling constants of VIVO2+ species? ORCA versus Gaussian performance and biological applications

inferred← citeshttps://doi.org/10.1002/jcc.23349openalex-snapshot

Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes

inferred← citeshttps://doi.org/10.1002/jcc.25159openalex-snapshot

Comparison of the periodic slab approach with the finite cluster description of metal–organic interfaces at the example of PTCDA on Ag(110)

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.27468openalex-snapshot

Assessment of the applicability of DFT methods to [Cp*Rh]‐catalyzed hydrogen evolution processes

inferred← citeshttps://doi.org/10.1002/jccs.201700383openalex-snapshot

Quantum Chemical Study on the Structure and Energetics of Binary Ionic Porphyrin Complexes

inferred← citeshttps://doi.org/10.1002/mrc.2276openalex-snapshot

Density-functional computation of 99Tc NMR chemical shifts

inferred← citeshttps://doi.org/10.1002/open.201500192openalex-snapshot

Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

inferred← citeshttps://doi.org/10.1002/open.201900076openalex-snapshot

Steric and Electronic Effects in Gold N‐Heterocyclic Carbene Complexes Revealed by Computational Analysis

inferred← citeshttps://doi.org/10.1002/qua.22984openalex-snapshot

Density functional theory studies on structures and absorption spectra of [Au(tpy)Cl]2+ and its derivatives: Role of basis set, functional, solvent effect, and spin orbit effect

inferred← citeshttps://doi.org/10.1002/qua.23237openalex-snapshot

The effect of the functional, basis set, and solvent in the simulation of the geometry and spectroscopic properties of V IV O 2+ complexes. chemical and biological applications

inferred← citeshttps://doi.org/10.1002/qua.25362openalex-snapshot

Comparison of density functionals for the study of the high spin low spin gap in Fe(III) spin crossover complexes

inferred← citeshttps://doi.org/10.1002/qua.25655openalex-snapshot

Accurate prediction of vertical electronic transitions of Ni(II) coordination compounds via time dependent density functional theory

inferred← citeshttps://doi.org/10.1002/qua.25831openalex-snapshot

Does the gradient‐regulated connection improve the description of correlated metal bond properties?

inferred← citeshttps://doi.org/10.1002/qua.25859openalex-snapshot

Relativistic effects on the ring current strengths of the substituted borazine: B3N3H6 (X=H, F, Cl, Br, I, At)

inferred← citeshttps://doi.org/10.1002/qua.26353openalex-snapshot

Benchmarking of DFT methods using experimental free energies and volumes of activation for the cycloaddition of alkynes to cuboidal Mo3S4 clusters

inferred← citeshttps://doi.org/10.1002/qua.27431openalex-snapshot

Spin‐orbit effects on the ring current strengths of the substituted cyclophosphazene: c$$ c $$‐P3$$ {}_3 $$N3$$ {}_3 $$X6$$ {}_6 $$(X=H, F, Cl, Br, I, At, Ts)$$ \left(\mathbf{X}=\mathbf{H},\mathbf{F},\mathbf{Cl},\mathbf{Br},\mathbf{I},\mathbf{At},\mathbf{Ts}\right) $$

inferred← citeshttps://doi.org/10.1002/wcms.1177openalex-snapshot

All‐electron basis sets for heavy elements

inferred← citeshttps://doi.org/10.1002/wcms.1610openalex-snapshot

Free and open source software for computational chemistry education

inferred← citeshttps://doi.org/10.1002/wcms.81openalex-snapshot

The ORCA program system

inferred← citeshttps://doi.org/10.1002/zaac.70126openalex-snapshot

Synthesis and Characterization of a β‐Thio‐δ‐Diimine (BTDDI) and the Related Bimetallic Dimethylaluminium(III) Compound

inferred← citeshttps://doi.org/10.1007/128_2014_591openalex-snapshot

Computational Approaches to Homogeneous Gold Catalysis

inferred← citeshttps://doi.org/10.1007/978-3-642-31750-7_9openalex-snapshot

Binuclear dimethylaminoborole iron carbonyls: iron–iron multiple bonding versus nitrogen → iron dative bonding

inferred← citeshttps://doi.org/10.1007/s00214-010-0823-6openalex-snapshot

The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling

inferred← citeshttps://doi.org/10.1007/s00214-010-0843-2openalex-snapshot

Performance of density functional theory on homogeneous gold catalysis

inferred← citeshttps://doi.org/10.1007/s00214-012-1090-5openalex-snapshot

Binuclear dimethylaminoborole iron carbonyls: iron–iron multiple bonding versus nitrogen → iron dative bonding

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/s00214-012-1292-xopenalex-snapshot

All-electron scalar relativistic basis sets for the 6p elements

inferred← citeshttps://doi.org/10.1007/s00214-014-1602-6openalex-snapshot

Non-parametrized functionals with empirical dispersion corrections: A happy match?

inferred← citeshttps://doi.org/10.1007/s00214-016-1862-4openalex-snapshot

Insights into the value of statistical models and relativistic effects for the investigation of halogenated derivatives of fluorescent probes

inferred← citeshttps://doi.org/10.1007/s00214-017-2116-9openalex-snapshot

Structural effects in octahedral carbonyl complexes: an atoms-in-molecules study

inferred← citeshttps://doi.org/10.1007/s00214-022-02868-8openalex-snapshot

A DFT study of the molecular and electronic structures of cis-dioxidomolybdenum (VI) complex of 8-hydroxyquinoline and 4-benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one with water

inferred← citeshttps://doi.org/10.1007/s00723-009-0085-4openalex-snapshot

Understanding the Zero-Field Splitting of Mononuclear Manganese(II) Complexes from Combined EPR Spectroscopy and Quantum Chemistry

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

Correlated wavefunction methods in bioinorganic chemistry

inferred← citeshttps://doi.org/10.1007/s00775-012-0895-yopenalex-snapshot

Application of DFT methods to the study of the coordination environment of the VO2+ ion in V proteins

inferred← citeshttps://doi.org/10.1007/s00775-012-0941-9openalex-snapshot

Computational study of the electronic structure and magnetic properties of the Ni–C state in [NiFe] hydrogenases including the second coordination sphere

inferred← citeshttps://doi.org/10.1007/s00894-017-3301-4openalex-snapshot

Unsaturated trinuclear iron fluoroborylene complexes

inferred← citeshttps://doi.org/10.1007/s00894-017-3498-2openalex-snapshot

Theoretically predicted ferrocene analogues with triplet aromatic CB5H5 ligands

inferred← citeshttps://doi.org/10.1007/s00894-019-4222-1openalex-snapshot

Quantum chemical calculations of 31P NMR chemical shifts of P-donor ligands in platinum(II) complexes

inferred← citeshttps://doi.org/10.1007/s10895-025-04671-7openalex-snapshot

Theoretical Investigation on the Excited-State Proton Transfer Mechanism of 2-(1 H-benzo[d]imidazol-2-yl)-6-(benzo[d]thiazol-2-yl)-4-bromophenol

inferred← citeshttps://doi.org/10.1007/s11120-009-9404-8openalex-snapshot

Density functional theory

inferred← citeshttps://doi.org/10.1007/s11224-026-02888-1openalex-snapshot

Halogen electronegativity-regulated ESIPT behaviors and photophysical properties of flavonoid derivatives: a theoretical study

inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.14828-0openalex-snapshot

Density Functional Theories and Coordination Chemistry

inferred← citeshttps://doi.org/10.1016/b978-0-12-820206-7.00099-8openalex-snapshot

Computational Methods in Organometallic Chemistry

inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00134-3openalex-snapshot

Quantum Chemistry of d- and f-Block Elements

inferred← citeshttps://doi.org/10.1016/b978-0-323-88662-8.00001-2openalex-snapshot

Absorption and fluorescence properties of transition metal compounds

inferred← citeshttps://doi.org/10.1016/b978-0-443-26596-9.00033-8openalex-snapshot

A hitchhiker guide to modeling homogeneous catalysis

inferred← citeshttps://doi.org/10.1016/j.carbon.2021.11.026openalex-snapshot

Fabrication of amorphous molybdenum sulfide/nitrogen-doped reduced graphene oxide nanocomposites with a tailored composition and hydrogen evolution activity via plasma treatment

inferred← citeshttps://doi.org/10.1016/j.cbpa.2009.02.007openalex-snapshot

Quantum chemical studies of C–H activation reactions by high-valent nonheme iron centers

inferred← citeshttps://doi.org/10.1016/j.ccr.2009.12.035openalex-snapshot

Identifying of charge-transfer transitions and reactive centers in M(diimine)(dithiolate) complexes by DFT techniques

inferred← citeshttps://doi.org/10.1016/j.ccr.2012.04.020openalex-snapshot

Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry

inferred← citeshttps://doi.org/10.1016/j.ccr.2014.02.023openalex-snapshot

RETRACTED: DFT flavor of coordination chemistry

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.ccr.2015.02.008openalex-snapshot

Theories of phosphorescence in organo-transition metal complexes – From relativistic effects to simple models and design principles for organic light-emitting diodes

inferred← citeshttps://doi.org/10.1016/j.ccr.2016.11.003openalex-snapshot

Synthetic nitrogen fixation with mononuclear molybdenum complexes: Electronic-structural and mechanistic insights from DFT

inferred← citeshttps://doi.org/10.1016/j.chemphys.2011.06.013openalex-snapshot

Spin–orbit coupling effect on Au–C60 interaction: A density functional theory study

inferred← citeshttps://doi.org/10.1016/j.comptc.2011.10.025openalex-snapshot

Redox-switching second-order nonlinear optical responses of N^N^N ruthenium complexes

inferred← citeshttps://doi.org/10.1016/j.comptc.2012.07.039openalex-snapshot

Method and basis set analysis of oxorhenium(V) complexes for theoretical calculations

inferred← citeshttps://doi.org/10.1016/j.comptc.2015.01.016openalex-snapshot

Density functional calculations of molecular structures of arsenic-binding β-domain of metallothioneins-2

inferred← citeshttps://doi.org/10.1016/j.comptc.2017.03.043openalex-snapshot

Characterization of charge transfer mechanisms in the molecular capacitor β-DiCC[Ni(dmit)2] using TD-DFT methods

inferred← citeshttps://doi.org/10.1016/j.comptc.2021.113372openalex-snapshot

First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters

inferred← citeshttps://doi.org/10.1016/j.comptc.2021.113432openalex-snapshot

Large relativistic effects in 119Sn NMR parameters: A case study of complex anions [Cp*M(SnCl3)nCl3−n]−, where M = Rh, Ir; n = 1, 2, 3

inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114508openalex-snapshot

A computational mechanistic study of gold-catalyzed intermolecular alkene difunctionalization/cross-coupling reactions

inferred← citeshttps://doi.org/10.1016/j.cplett.2010.01.047openalex-snapshot

Density functional theoretical study of transition metal carbohydrazide perchlorate complexes

inferred← citeshttps://doi.org/10.1016/j.cplett.2011.05.002openalex-snapshot

Computational thermochemistry of iron–platinum carbonyl clusters

inferred← citeshttps://doi.org/10.1016/j.cplett.2017.01.027openalex-snapshot

Spin-orbit effects on magnetically induced current densities in the M42- (M=B,Al,Ga,In,Tl) clusters

inferred← citeshttps://doi.org/10.1016/j.cplett.2020.138075openalex-snapshot

Room temperature d ferromagnetism in nitrogen doped WO3 for spintronic applications: A first-principles study

inferred← citeshttps://doi.org/10.1016/j.cplett.2020.138281openalex-snapshot

CLB18: A new structural database with unusual carbon–carbon long bonds

inferred← citeshttps://doi.org/10.1016/j.cplett.2025.142287openalex-snapshot

Photoluminescence property of ESIPT-based HBIA-2OH combined with solvent effect: A theoretical study

inferred← citeshttps://doi.org/10.1016/j.cplett.2026.142697openalex-snapshot

X-ray absorption spectral changes upon cisplatin-DNA binding

inferred← citeshttps://doi.org/10.1016/j.cplett.2026.142935openalex-snapshot

Revealing reaction mechanism and photophysical property of ESIPT-type probe BTP: A TD-DFT study

inferred← citeshttps://doi.org/10.1016/j.crci.2019.05.006openalex-snapshot

Magnetic order in a CuII–DyIII oxamato-based two-dimensional coordination polymer

inferred← citeshttps://doi.org/10.1016/j.est.2023.109899openalex-snapshot

Vanadium-decorated 2D polyaramid material for high-capacity hydrogen storage: Insights from DFT simulations

inferred← citeshttps://doi.org/10.1016/j.fuel.2023.128101openalex-snapshot

Photocatalysts for CO2 reduction and computational insights

inferred← citeshttps://doi.org/10.1016/j.ica.2010.02.008openalex-snapshot

Decarbonylation of As2Co2(CO)6, a binuclear cobalt carbonyl derivative of diarsenic

inferred← citeshttps://doi.org/10.1016/j.ica.2010.07.013openalex-snapshot

Binuclear fluoroborylene manganese carbonyls

inferred← citeshttps://doi.org/10.1016/j.ica.2010.07.074openalex-snapshot

Reduction chemistry of the mixed ligand metallocene [(C5Me5)(C8H8)U]2(μ-C8H8) with bipyridines

inferred← citeshttps://doi.org/10.1016/j.ica.2015.02.006openalex-snapshot

Cyclic versus acyclic structures of six-carbon ligands in binuclear cobalt carbonyl derivatives: Some thermochemical observations

inferred← citeshttps://doi.org/10.1016/j.ica.2017.02.016openalex-snapshot

Magneto-structural and theoretical study of the weak interactions in a Mn(II) complex with a very unusual N,O-chelating coordination mode of 2-aminoterephthalate

inferred← citeshttps://doi.org/10.1016/j.ica.2017.07.064openalex-snapshot

Speciation in aqueous solution and interaction with low and high molecular mass blood bioligands of [VIVO(oda)(H2O)2], a V compound with in vitro anticancer activity

inferred← citeshttps://doi.org/10.1016/j.ica.2018.10.058openalex-snapshot

Single and double fluorine migration in third row transition metal dialkylaminodifluorosulfane complexes

inferred← citeshttps://doi.org/10.1016/j.ica.2020.119955openalex-snapshot

An experimental and theoretical investigation of lanthanide complexes [Ln = Nd, Yb, Eu, Dy and tb] with 4-((2-hydroxy-naphthalen-1-yl)methylene amino)benzenesulfonamide ligand

inferred← citeshttps://doi.org/10.1016/j.ijhydene.2021.01.175openalex-snapshot

High capacity reversible hydrogen storage in zirconium doped 2D-covalent triazine frameworks: Density Functional Theory investigations

inferred← citeshttps://doi.org/10.1016/j.jcat.2017.05.025openalex-snapshot

Active sites formation and their transformations during ethylene polymerization by the Phillips CrOx/SiO2 catalyst

inferred← citeshttps://doi.org/10.1016/j.jcat.2018.01.014openalex-snapshot

Computational insights into reduction of the Phillips CrOx/SiO2 catalyst by ethylene and CO

inferred← citeshttps://doi.org/10.1016/j.jcat.2025.116432openalex-snapshot

Transformations of tungstacyclopentane species in a WOx/SiO2 catalyst: Different pathways generating olefin metathesis active sites

inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2011.11.002openalex-snapshot

Full quantum-mechanical structure of the human protein Metallothionein-2

inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2013.03.009openalex-snapshot

A QM/MM refinement of an experimental DNA structure with metal-mediated base pairs

inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2014.07.007openalex-snapshot

Behavior of the potential antitumor VIVO complexes formed by flavonoid ligands. 1. Coordination modes and geometry in solution and at the physiological pH

inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2014.12.021openalex-snapshot

Characterization and biotransformation in the plasma and red blood cells of VIVO2+ complexes formed by ceftriaxone

inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2015.07.018openalex-snapshot

Behavior of the potential antitumor VIVO complexes formed by flavonoid ligands. 2. Characterization of sulfonate derivatives of quercetin and morin, interaction with the bioligands of the plasma and preliminary biotransformation studies

inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2019.110797openalex-snapshot

Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II

inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2019.110953openalex-snapshot

Quantitative prediction of electronic absorption spectra of copper(II)–bioligand systems: Validation and applications

inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2021.111566openalex-snapshot

Interaction of the potent antitumoral compounds Casiopeinas® with blood serum and cellular bioligands

inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2022.111853openalex-snapshot

New mixed ligand oxidovanadium(IV) complexes: Solution behavior, protein interaction and cytotoxicity

inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2022.111980openalex-snapshot

Interaction with bioligands and in vitro cytotoxicity of a new dinuclear dioxido vanadium(V) complex

inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2024.112734openalex-snapshot

Exploiting the potential of rivastigmine-melatonin derivatives as multitarget metal-modulating drugs for neurodegenerative diseases

inferred← citeshttps://doi.org/10.1016/j.jmmm.2015.02.054openalex-snapshot

Exploring d 0 magnetism in doped SnO 2 –a first principles DFT study

inferred← citeshttps://doi.org/10.1016/j.jmmm.2022.170244openalex-snapshot

Induction of stable, room-temperature ferromagnetism in WO3 by doping with K, Li, and Na: Theoretical investigations

inferred← citeshttps://doi.org/10.1016/j.jorganchem.2009.10.005openalex-snapshot

Formation of a four-electron donor carbonyl group in the decarbonylation of the unsaturated H2C2Fe2(CO)6 tetrahedrane as an alternative to an iron–iron triple bond

inferred← citeshttps://doi.org/10.1016/j.jorganchem.2009.10.008openalex-snapshot

The hapticity of cyclooctatetraene in its first row mononuclear transition metal carbonyl complexes: Several examples of octahapto coordination

inferred← citeshttps://doi.org/10.1016/j.jorganchem.2010.07.003openalex-snapshot

Variable hapticity of the cyclooctatetraene ring in sandwich compounds of the first row transition metals

inferred← citeshttps://doi.org/10.1016/j.jorganchem.2011.02.006openalex-snapshot

Unsaturation in binuclear cyclopentadienylrhodium carbonyls: Comparison with their cobalt analogs

inferred← citeshttps://doi.org/10.1016/j.jorganchem.2011.10.025openalex-snapshot

Binuclear heptalene iron carbonyl complexes: Comparison with related azulene and pentalene complexes

inferred← citeshttps://doi.org/10.1016/j.jorganchem.2011.10.031openalex-snapshot

Five-electron donor versus seven-electron donor bridging phospholyl rings in binuclear cobalt carbonyl derivatives

inferred← citeshttps://doi.org/10.1016/j.jorganchem.2013.11.017openalex-snapshot

Palladium(II)–acetylacetonate complexes containing phosphine and diphosphine ligands and their catalytic activities in telomerization of 1,3-dienes with diethylamine

inferred← citeshttps://doi.org/10.1016/j.jorganchem.2014.02.016openalex-snapshot

Dimeric Pd(II) and Pt(II) chloride organometallics with 2-phenylpyridine and their solvolysis in dimethylsulfoxide

inferred← citeshttps://doi.org/10.1016/j.jorganchem.2016.09.013openalex-snapshot

Complex formation between [(η6-p-cym)Ru(H2O)3]2+ and oligopeptides containing three histidyl moieties

inferred← citeshttps://doi.org/10.1016/j.jorganchem.2020.121413openalex-snapshot

Cationic palladium(II)–acetylacetonate complexes containing phosphine and aminophosphine ligands and their catalytic activities in telomerization of 1,3-butadiene with methanol

inferred← citeshttps://doi.org/10.1016/j.jorganchem.2022.122481openalex-snapshot

Theoretical Study on the Mechanism of the Carbonylation Cyclization of 1,5-Diynes with Hydrosilanes

inferred← citeshttps://doi.org/10.1016/j.jphotochem.2015.11.017openalex-snapshot

Synthesis and complexing properties of molecular probes linked with fluorescent phosphane oxide derivatives

inferred← citeshttps://doi.org/10.1016/j.materresbull.2020.110773openalex-snapshot

Efficient Cd/Ce nanoparticles supported on reduced graphene oxide for the reduction of 4-nitrophenol and the oxidation of olefins: Experimental and theoretical study

inferred← citeshttps://doi.org/10.1016/j.microc.2023.108806openalex-snapshot

Theoretical study on the chemical structural stability and bonding characteristics analyses of the group V bimetallic oxides

inferred← citeshttps://doi.org/10.1016/j.molliq.2019.111937openalex-snapshot

Ingeniously regulating the antioxidant activities of hydroxyanthraquinone-based compounds via ESIPT reaction: Combining experiment and theory methods

inferred← citeshttps://doi.org/10.1016/j.molliq.2020.112492openalex-snapshot

N-(O-methoxyphenyl)aza-15-crown-5-ether derivatives: Highly efficient and wide range nonlinear optical response based cation recognition

inferred← citeshttps://doi.org/10.1016/j.molliq.2022.120719openalex-snapshot

Theoretical investigation on interactions between N-methylpyrrolidone-FeCl3 and components in model oil: The role of S-Fe coordination in thiophene removal

inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122263openalex-snapshot

Regulating the ESIPT processes and photophysical properties of indole derivates by introducing the appropriate functional groups

inferred← citeshttps://doi.org/10.1016/j.molstruc.2010.03.057openalex-snapshot

Cobalt(II) complex with new terpyridine ligand: An ab initio geometry optimization investigation

inferred← citeshttps://doi.org/10.1016/j.molstruc.2014.08.026openalex-snapshot

Self assembly of sandwich-layered 2D silver(I) coordination polymers stabilized by argentophilic interactions: Synthesis, crystal structures and ab initio intramolecular energetics

inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.12.025openalex-snapshot

[Pd(acac)(L)2][BF4] (L = morpholine, diethylamine, dibutylamine, dioctylamine): Synthesis, structure and their catalytic activity

inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.127866openalex-snapshot

Synthesis, spectral characterization and DFT calculations of novel Ag(I) π-coordination polymeric complexes based on N-allylmorpholine-4-carbothioamide

inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128425openalex-snapshot

[Pd(acac)(PR3)(PhCN)][BF4] and [Pd(acac)(S)2][BF4] (R = phenyl, 2-methoxyphenyl; S = benzonitrile, pyridine): Synthesis, characterization, reactivity and catalytic behavior. Crystal structure of Pd(κ2-O,O′-acac)(κ1-C-acac)(P(2-MeOC6H4)3)

inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128481openalex-snapshot

New boron-capped cage manganese(II) complex with terminal thiophene-2-carboxaldehyde groups: Crystal structure and density functional theory investigation for electron transfer

inferred← citeshttps://doi.org/10.1016/j.petrol.2019.03.075openalex-snapshot

Effect of pH on acidic and basic chelating agents used in the removal of iron sulfide scales: A computational study

inferred← citeshttps://doi.org/10.1016/j.physe.2014.02.004openalex-snapshot

A comparative study on hydrogen interaction with defective graphene structures doped by transition metals

inferred← citeshttps://doi.org/10.1016/j.poly.2010.04.011openalex-snapshot

Unsaturation in trinuclear cobalt carbonyl compounds of the type ECo3(CO)n (E=CH, CF, P, As; n=9, 8, 7, 6) with Co3E tetrahedrane structures

inferred← citeshttps://doi.org/10.1016/j.poly.2012.02.003openalex-snapshot

Fluoroborylene ligands in binuclear ruthenium carbonyls: Comparison with their iron analogues

inferred← citeshttps://doi.org/10.1016/j.poly.2012.09.002openalex-snapshot

Binuclear allyliron carbonyls: Fragile dimers and diverse types of allyl groups

inferred← citeshttps://doi.org/10.1016/j.poly.2012.09.041openalex-snapshot

Combining photosensitizers: The case of [Cl2Pt(bpym)Re(CO)3Cl] and its dithiolate analogs

inferred← citeshttps://doi.org/10.1016/j.poly.2013.12.001openalex-snapshot

Molecular and electronic structure of Tc2(O2CCH3)2Cl4 studied by multiconfigurational quantum chemical methods

inferred← citeshttps://doi.org/10.1016/j.poly.2016.09.041openalex-snapshot

Synthesis, crystal structures, EPR and DFT studies of first row transition metal complexes of lignin model compound ethylvanillin

inferred← citeshttps://doi.org/10.1016/j.poly.2016.11.030openalex-snapshot

Tridentate (O,N,O) ligands as potential chelator compounds for iron overload

inferred← citeshttps://doi.org/10.1016/j.poly.2016.12.035openalex-snapshot

Geometric and electronic properties in a series of phosphorescent heteroleptic Cu(I) complexes: Crystallographic and computational studies

inferred← citeshttps://doi.org/10.1016/j.poly.2017.12.023openalex-snapshot

Chemistry of oxidomolybdenum(IV) and -(VI) complexes with ONS donor ligands: Synthesis, computational evaluation and oxo-transfer reactions

inferred← citeshttps://doi.org/10.1016/j.poly.2021.115452openalex-snapshot

Revisiting UF6, NpF6 and PuF6 for bonding and molecular surface analysis within density functional theory: Comparative study at the different theory levels with the same basis set

inferred← citeshttps://doi.org/10.1016/j.saa.2010.08.010openalex-snapshot

Spectroscopic investigation of the interaction between diperoxovanadate complexes and benzimidazole-like ligands

inferred← citeshttps://doi.org/10.1016/j.saa.2014.07.018openalex-snapshot

Synthesis, antimicrobial activity, structural and spectral characterization and DFT calculations of Co(II), Ni(II), Cu(II) and Pd(II) complexes of 4-amino-5-pyrimidinecarbonitrile

inferred← citeshttps://doi.org/10.1016/j.saa.2023.123689openalex-snapshot

Synchronous or stepwise Mechanism? a theoretical study on the Excited-State double proton transfer properties of shikonin and acetylshikosin

inferred← citeshttps://doi.org/10.1016/j.saa.2024.125045openalex-snapshot

External electric field induced emission behavior for ESIPT-based 2-(benzo[d]thiazol-2-yl)-4-(pyren-1-yl)phenol towards near-infrared region

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