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Revised Basis Sets for the LANL Effective Core Potentials
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1007/bf01114537openalex-snapshot
Energy-adjustedab initio pseudopotentials for the second and third row transition elements
inferredcites →https://doi.org/10.1007/s002140100293openalex-snapshot
Fully relativistic correlated benchmark results for uranyl and a critical look at relativistic effective core potentials for uranium
inferredcites →https://doi.org/10.1016/0009-2614(93)80086-5openalex-snapshot
A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu
inferredcites →https://doi.org/10.1021/j100047a007openalex-snapshot
Effective Core Potentials for DFT Calculations
inferredcites →https://doi.org/10.1021/ja990747topenalex-snapshot
Electronic Spectra of M(CO)6 (M = Cr, Mo, W) Revisited by a Relativistic TDDFT Approach
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Addition of Polarization and Diffuse Functions to the LANL2DZ Basis Set for P-Block Elements
inferredcites →https://doi.org/10.1063/1.1768518openalex-snapshot
Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches
inferredcites →https://doi.org/10.1063/1.448800openalex-snapshot
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
inferredcites →https://doi.org/10.1063/1.448975openalex-snapshot
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
inferredcites →https://doi.org/10.1063/1.452288openalex-snapshot
Energy-adjusted a b i n i t i o pseudopotentials for the first row transition elements
inferredcites →https://doi.org/10.1063/1.457230openalex-snapshot
Highly correlated systems. Excitation energies of first row transition metals Sc–Cu
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inferred← citeshttps://doi.org/10.1002/cplu.201900394openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cssc.202502570openalex-snapshot
Electroreduction of CO 2 From Flue Gas: Impurity Tolerance and Mechanistic Insights in Molecular Catalysis
inferred← citeshttps://doi.org/10.1002/ejic.200900429openalex-snapshot
Molecular Iodine Stabilization in an Extended N···I–I···N Assembly
inferred← citeshttps://doi.org/10.1002/ejic.201000215openalex-snapshot
Cubane‐Like Bismuth‐Iron Cluster: Synthesis, X‐ray Crystal Structure and Theoretical Characterization of the [Bi4Fe8(CO)28]4– Anion
inferred← citeshttps://doi.org/10.1002/ejic.201100624openalex-snapshot
Reactions of Diethylamine and Ethylene Catalyzed by PtII or Pt0 – Transalkylation vs. Hydroamination
inferred← citeshttps://doi.org/10.1002/ejic.201200346openalex-snapshot
Structure–Property Relationships in PtII Diimine‐Dithiolate Nonlinear Optical Chromophores Based on Arylethylene‐1,2‐dithiolate and 2‐Thioxothiazoline‐4,5‐dithiolate
inferred← citeshttps://doi.org/10.1002/ejic.201201526openalex-snapshot
On the Electronic Structure of mer , trans ‐[RuCl 3 (1 H ‐indazole) 2 (NO)], a Hypothetical Metabolite of the Antitumor Drug Candidate KP1019: An Experimental and DFT Study
inferred← citeshttps://doi.org/10.1002/ejic.201300373openalex-snapshot
Tuning Oxyquinolate Non‐Innocence at the Ruthenium Polypyridyl Core
inferred← citeshttps://doi.org/10.1002/ejic.201500634openalex-snapshot
The Catalytic Role of Extra Molecules in the Aminolysis or Heterolytic Cleavage of an Iridium Alkoxycarbene Complex
inferred← citeshttps://doi.org/10.1002/ejic.201600030openalex-snapshot
Synthesis, Structure, and Characterization of Emissive Neutral Dinuclear CuI Complexes with a Tetraphosphane Bridging Ligand
inferred← citeshttps://doi.org/10.1002/ejic.201601029openalex-snapshot
Indenyl Compounds with Constrained Hapticity: The Effect of Strong Intramolecular Coordination
inferred← citeshttps://doi.org/10.1002/ejic.201700088openalex-snapshot
Combined Kinetico‐Mechanistic and Theoretical Elucidation of the Oxidative Addition of Iodomethane to Cycloplatinated(II) Complexes: Controlling the Rate of trans/cis Isomerization
inferred← citeshttps://doi.org/10.1002/ejic.201700181openalex-snapshot
The Origins of the Differences between Alkyne Hydroalkoxylations Catalyzed by 8‐Quinolinolato‐ and Dipyrrinato‐Ligated RhI Complexes: A DFT Mechanistic Study
inferred← citeshttps://doi.org/10.1002/ejic.201700377openalex-snapshot
Bis(selone) Complexes of Palladium(II), Platinum(II), and Gold(III): Synthesis and Structural Studies
inferred← citeshttps://doi.org/10.1002/ejic.201800203openalex-snapshot
Solution and Solid‐State Ligand K‐Edge XAS Studies of PdCl2 Diphosphine Complexes with Phenyl and Cyclohexyl Substituents
inferred← citeshttps://doi.org/10.1002/ejic.201801534openalex-snapshot
The Role of Electron‐Donor Substituents in the Family of OPBAN‐Cu Water Oxidation Catalysts: Effect on the Degradation Pathways and Efficiency
inferred← citeshttps://doi.org/10.1002/ejic.201901116openalex-snapshot
Structural, Theoretical and Spectroscopic Characterisation of a Series of Novel Gold(I)‐Norbornene Complexes Supported by Phenanthrolines: Effects of the Supporting Ligand
inferred← citeshttps://doi.org/10.1002/ejic.202000390openalex-snapshot
N‐Heterocyclic Phosphido Complexes of Rhodium Supported by a Rigid Pincer Ligand
inferred← citeshttps://doi.org/10.1002/ejic.202000423openalex-snapshot
Synthesis, Crystal Structure, and DFT Study of Two New Dinuclear Copper(I) Complexes Bearing Ar‐BIAN Ligands Functionalized with NO2 Groups
inferred← citeshttps://doi.org/10.1002/ejic.202000799openalex-snapshot
Propene Hydroformylation Reaction Catalyzed by HRh(CO)(BISBI): A Thermodynamic and Kinetic Analysis of the Full Catalytic Cycle
inferred← citeshttps://doi.org/10.1002/ejic.202000904openalex-snapshot
On the N ‐Arylation of Acetamide Using 2‐, 3‐ and 1’‐Substituted Iodoferrocenes**
inferred← citeshttps://doi.org/10.1002/ejic.202100732openalex-snapshot
The Utilization of Para‐Substituted Triphenylphosphine Derivatives to Synthesize Highly Emissive Cyclometalated Platinum(II) Complexes
inferred← citeshttps://doi.org/10.1002/ejic.202200248openalex-snapshot
Tetranuclear Pd4, PtnPd4‐n (n=1–3), and Pt4 Chains Supported by rac‐ and meso‐Ph2PCH2P(Ph)N(Ar)P(Ph)CH2PPh2 Tuned by Changing N‐Substituents, P‐Configuration, and Terminal Ligands
inferred← citeshttps://doi.org/10.1002/ejic.202200295openalex-snapshot
Phosphorescent Cyclometalated Platinum( ii ) Hexahydroimidazo[1,5‐a]pyridinylidene Complexes
inferred← citeshttps://doi.org/10.1002/ejic.202200648openalex-snapshot
Heterodinuclear M1M2 Complexes (M1=Ni, Pd, Pt; M2=Rh, Ir) Supported by a Tetradentate Phosphine Ligand and Their Application for Hydrosilylation
inferred← citeshttps://doi.org/10.1002/ejic.202400076openalex-snapshot
Assessing the Cooperating Ability of 6‐Hydroxypicolinic Acid and Pyridyl‐Amide Ligands in Palladium‐Mediated C−H Activation
inferred← citeshttps://doi.org/10.1002/ejic.202400382openalex-snapshot
Dipicolinate‐Ruthenium‐NHC/trpy Complexes: Pincer Ligand Induced Hemilability of Dipicolinate and Enhancement of Cytotoxic Property
inferred← citeshttps://doi.org/10.1002/ejic.202500269openalex-snapshot
RuIII(edta) Complex‐Mediated Oxidation of Hydrazine to Nitrogen: Spectral, Electrochemical, and Kinetic Studies
inferred← citeshttps://doi.org/10.1002/ejic.70189openalex-snapshot
Unsymmetric d 8 –d 8 Ir and Rh Dinuclear Complexes Formed with a Linear Tetraphosphine under Thermodynamic Control
inferred← citeshttps://doi.org/10.1002/ejic.70326openalex-snapshot
Tris(pyrrole‐2‐aldiminate) Complexes of Ruthenium(III): Synthesis, Structure, Formation Mechanism, and Isomer Preference
inferred← citeshttps://doi.org/10.1002/ejoc.200901398openalex-snapshot
Effect of Substituents on the Molecular Shapes of π‐Basic Macrotricyclic Receptors
inferred← citeshttps://doi.org/10.1002/ejoc.201900650openalex-snapshot
The Selective N‐Functionalization of Indoles via aza‐Michael Addition in the Ligand Sphere of a Chiral Nickel(II) Complex: Asymmetric Synthesis of (S)‐1H‐Indole‐Alanine Derivatives
inferred← citeshttps://doi.org/10.1002/ejoc.202001428openalex-snapshot
Pd‐Catalyzed Regio‐ and Stereoselective sp3 C−H Arylation of Primary Aliphatic Amines: Mechanistic Studies and Synthetic Applications
inferred← citeshttps://doi.org/10.1002/ejoc.202500313openalex-snapshot
NNN Palladium(II)Pincer Complex in a Borrowing Hydrogen Process: Alkylation of Indoles
inferred← citeshttps://doi.org/10.1002/hlca.202100133openalex-snapshot
Computational Study of Benzosultam Formation through Gold(I)‐Catalyzed Ammoniumation/Nucleophilic Substitution Reaction
inferred← citeshttps://doi.org/10.1002/hlca.202300130openalex-snapshot
Identification of Favorable Silica Surface Sites for Single‐Molecule Magnets
inferred← citeshttps://doi.org/10.1002/jcc.21277openalex-snapshot
Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study
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.21392openalex-snapshot
How the choice of a computational model could rule the chemical interpretation: The Ni(II) catalyzed ethylene dimerization as a case study
inferred← citeshttps://doi.org/10.1002/jcc.22900openalex-snapshot
Dispersive interactions in water bilayers at metallic surfaces: A comparison of the PBE and RPBE functional including semiempirical dispersion corrections
inferred← citeshttps://doi.org/10.1002/jcc.22999openalex-snapshot
DFT study of the mechanism of hydroamination of ethylene with ammonia catalyzed by diplatinum(II) complexes: Inner‐ or outer‐sphere?
inferred← citeshttps://doi.org/10.1002/jcc.23034openalex-snapshot
Development and testing of a compact basis set for use in effective core potential calculations on rhodium complexes
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.23403openalex-snapshot
Convergence in the QM‐only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase
inferred← citeshttps://doi.org/10.1002/jcc.24453openalex-snapshot
A generalized operational formula based on total electronic densities to obtain 3D pictures of the dual descriptor to reveal nucleophilic and electrophilic sites accurately on closed‐shell molecules
inferred← citeshttps://doi.org/10.1002/jcc.24879openalex-snapshot
DFT studies on the mechanism of Ag2CO3‐catalyzed hydroazidation of unactivated terminal alkynes with TMS‐N3: An insight into the silver(I) activation mode
inferred← citeshttps://doi.org/10.1002/jcc.24894openalex-snapshot
Prediction of the reduction potential in transition‐metal containing complexes: How expensive? For what accuracy?
inferred← citeshttps://doi.org/10.1002/jcc.26205openalex-snapshot
Surface‐enhanced Raman scattering of M2 –pyrazine– M2 (M = Cu, Ag, Au): Analysis by natural perturbation orbitals and density functional theory functional dependence
inferred← citeshttps://doi.org/10.1002/jcc.27021openalex-snapshot
Conformation, hydration, and ligand exchange process of ruthenium nitrosyl complexes in aqueous solution: Free‐energy calculations by a combination of molecular‐orbital theories and different solvent models
inferred← citeshttps://doi.org/10.1002/jcc.27317openalex-snapshot
Aromatic and magnetic properties in a series of heavy rare earth‐doped Ge6 cluster anions
inferred← citeshttps://doi.org/10.1002/jcc.70179openalex-snapshot
A DFT ‐Based Protocol for Modeling the Structure and Reactivity of Gold( III ) Complexes
inferred← citeshttps://doi.org/10.1002/jcc.70242openalex-snapshot
Rationalizing the DCD Model in Transition Metal Carbonyls: A Conceptual Density Functional Theory Analysis
inferred← citeshttps://doi.org/10.1002/jms.3075openalex-snapshot
Interactions of Zn(II) with single and multiple amino acids. Insights from density functional and ab initio calculations
inferred← citeshttps://doi.org/10.1002/jrs.5281openalex-snapshot
Dynamics of H2O ligands and ReO4− anions at the phase transition in [Mn(H2O)2](ReO4)2 studied by complementary spectroscopic methods
inferred← citeshttps://doi.org/10.1002/jrs.5466openalex-snapshot
Surface enhancement Raman spectroscopy and density functional theory study of silver nanoparticles synthetized with d ‐glucose
inferred← citeshttps://doi.org/10.1002/jrs.5641openalex-snapshot
A proposal for the adsorption of anastrozole anticancer drug on gold nanoparticle surfaces
inferred← citeshttps://doi.org/10.1002/jrs.6716openalex-snapshot
Surface‐enhanced Raman scattering of Cis‐(dicyanomethylene) squarate ion on a silver substrate
inferred← citeshttps://doi.org/10.1002/macp.202400294openalex-snapshot
Variations in Packing as a Function of Side Chains in Random Copolymers and its Impact on Charge Carrier Mobility
inferred← citeshttps://doi.org/10.1002/pep2.24286openalex-snapshot
Parallel arrangement of peptides appended to a rigid, bimetallic, constrained ring system
inferred← citeshttps://doi.org/10.1002/poc.3103openalex-snapshot
Hydrogen bond and internal rotations barrier: DFT study on heavier group-14 analogues of formamide
inferred← citeshttps://doi.org/10.1002/poc.3655openalex-snapshot
Mechanistic study on silver(I)-catalyzed aminofluorination of unactivated alkenes
inferred← citeshttps://doi.org/10.1002/poc.4178openalex-snapshot
The synthesis of pyrrole from C4‐olefinated isoxazole catalyzed by ruthenium: A density functional theory study
inferred← citeshttps://doi.org/10.1002/poc.4337openalex-snapshot
Fischer and Schrock carbene complexes in the light of global and local electrophilicity‐based descriptors
inferred← citeshttps://doi.org/10.1002/poc.4450openalex-snapshot
Adaptive aromaticity in osmapentalene and osmapyridinium complexes with carbone ligands
inferred← citeshttps://doi.org/10.1002/pssb.201100634openalex-snapshot
Structural properties of metal‐organic frameworks within the density‐functional based tight‐binding method
inferred← citeshttps://doi.org/10.1002/qua.24998openalex-snapshot
Simulating periodic trends in the structure and catalytic activity of coinage metal nanoribbons
inferred← citeshttps://doi.org/10.1002/qua.25044openalex-snapshot
Identifying similarities and differences between analogous bisdithiolene and bisdiselenolene complexes: A computational study
inferred← citeshttps://doi.org/10.1002/qua.25452openalex-snapshot
Combined plane wave and localized orbital electronic structure calculation: Adsorption energy of hydrogen on Pd(111)
inferred← citeshttps://doi.org/10.1002/qua.25958openalex-snapshot
Theoretical study of the photophysical processes of a styryl‐bodipy derivative eliciting an AND molecular logic gate response
inferred← citeshttps://doi.org/10.1002/qua.26181openalex-snapshot
The solvent effect on a styryl‐bodipy derivative functioning as an AND molecular logic gate
inferred← citeshttps://doi.org/10.1002/qua.26328openalex-snapshot
Theoretical study of propylene epoxidation heterogeneous‐homogeneous mechanism over MoOx / SiO2 catalyst
inferred← citeshttps://doi.org/10.1002/qua.26781openalex-snapshot
A theoretical investigation on the intermolecular potential curve between ruthenium tetroxide and NOX (X = 1, 2)
inferred← citeshttps://doi.org/10.1002/qua.27188openalex-snapshot
Gaussian expansion of Yukawa non‐local kinetic energy functionals: Application to metal clusters
inferred← citeshttps://doi.org/10.1002/slct.202402936openalex-snapshot
DFT Study on Mechanism and Regioselectivity in Pd(II)‐Catalyzed Dehydrogenative Heck Olefination of Selenophenes
inferred← citeshttps://doi.org/10.1002/slct.202506653openalex-snapshot
First‐Principles Investigation of Indium‐Based Halide Perovskites InMP 3 (M = Ge, Sn; P = F, Cl, Br, I) for Advanced Optoelectronic and Thermoelectric Devices
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