ioChem-BD Browse - Barcelona Supercomputing Center: BSC host

Manuscript title: One-Step Synthesis of Donor-Substituted Symmetric and Unsymmetric Trityl Cations from Arenes and Benzoic Acids

Journal: Eur. J. Inorg. Chem.

DOI: 10.1002/ejic.202400759

Actinide_Molybdenum_Chalcogenide_Clusters DOI: 10.19061/iochem-bd-6-412

No other publication derived

adsorbed-co218-cu

adsorbed CO2 on Copper

This dataset derived results are published in:

Manuscript title: Probing electrolyte effects on cation-enhanced CO2 reduction on copper in acidic media

Journal: Nature Catalysis

DOI: 10.1038/s41929-024-01179-4

adsorbed_CO2_on_Cu

This dataset derived results are published in:

Manuscript title: Probing electrolyte effects on cation-enhanced CO2 reduction on copper in acidic media

Journal: Nature Catalysis

DOI: 10.1038/s41929-024-01179-4

A Fully Conjugated Meso-Boron-Substituted Porphyrinoid Combining Lewis Acidity with Redox-Switchable Aromaticity DOI: 10.19061/iochem-bd-6-436

This dataset derived results are published in:

This dataset derived results are published in:

Manuscript title: Cobalt-Catalyzed Ammonia Borane Dehydrogenation: Mechanistic Insight and Isolation of a Cobalt Hydride-Amidoborane Complex

Journal: Organometallics

DOI: 10.1021/acs.organomet.0c00459

Amorphous_organic_cage_forming_self-standing_membranes DOI: 10.19061/iochem-bd-6-214

This dataset derived results are published in:

Manuscript title: Gas permeation through mechanically resistant self-standing membranes of a neat amorphous organic cage

Journal: Chem. Eur. J.

This dataset derived results are published in:

Manuscript title: Derivatization of Undecahalogenated closo-Dodecaborates [B12X11NH3]− (X = F–I): Attaching Isocyanate, Amidinium, and Formamide Functionalities

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.4c02855

B6X5_(-)_and_B10X9_(-) DOI: 10.19061/iochem-bd-6-264

This dataset derived results are published in:

Manuscript title: Binding Properties of Small Electrophilic Anions [B6X5]− and [B10X9]− (X=Cl, Br, I): Activation of Small Molecules Based on π-Backbonding

Journal: Chem. Eur. J.

Manuscript title: Benchmark DFT calculations of 13C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z- S

Journal: Int. J. Quantum Chem

Benzylpyridinium_Thermometer_Ion_Fragmentation DOI: 10.19061/iochem-bd-6-88

No other publication derived

beta_H_elimination_NHC_vs_CAAC DOI: 10.19061/iochem-bd-6-113

This dataset derived results are published in:

Manuscript title: The Janus face of high trans-effect carbenes in olefin metathesis: Gateway to both productivity and decomposition.

Journal: Chem. Sci.

This dataset derived results are published in:

Manuscript title: Preparation of a Diphosphine with Persistent Phosphinyl Radical Character in Solution: Characterization, Reactivity with O2, S8, Se, Te, and P4, and Electronic Structure Calculations

Journal: Inorg. Chem.

DOI: 10.1021/ic301758k

BMC DOI: 10.19061/iochem-bd-6-79

This dataset derived results are published in:

Manuscript title: Bimolecular Coupling in Olefin Metathesis: Correlating Structure and Decomposition for Leading and Emerging Ruthenium−Carbene Catalysts

Journal: J. Am. Chem. Soc.

This dataset derived results are published in:

Manuscript title: Mapping Boryl Radical Properties and Reactivity Using Machine Learning: the B-rad and React-B-rad maps

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.202511509

B_rad_map

No other publication derived

BTX_PTnCT_rates DOI: 10.19061/iochem-bd-6-570

No other publication derived

C1-CO2coupling DOI: 10.19061/iochem-bd-6-278

This dataset derived results are published in:

Manuscript title: Identification of CO2 as a Reactive Reagent for C–C Bond Formation via Copper-Catalyzed Electrochemical Reduction

Journal: ACS Catal.

DOI: 10.1021/acscatal.3c02607

C1_hydrocarbon_ions DOI: 10.19061/iochem-bd-6-556

This dataset derived results are published in:

Manuscript title: Bond dissociation energies, ionization potentials, and electron, proton, and hydride affinities of C1 hydrocarbon ions

Journal: J. Phys. Chem. A

DOI: 10.1021/acs.jpca.5c03502

C1_hydrocarbon_ion_thermodynamics DOI: 10.19061/iochem-bd-6-530

This dataset derived results are published in:

Manuscript title: Bond dissociation energies, ionization potentials, and electron, proton, and hydride affinities of C1 hydrocarbon ions

CaB6 and YbB6 hexaborides (CASSCF/MRCI) DOI: 10.19061/iochem-bd-6-146

Orca input files for CaB6 and YbB6 on CASSCF/MRCI level of theory.

This dataset derived results are published in:

Manuscript title: Quantum chemical insights into hexaboride electronic structures: correlations within the boron p-orbital subsystem

This dataset derived results are published in:

Manuscript title: Enabling Automation of de Novo Catalyst Design: An Experimentally Validated, Multifactor Design Metric for Olefin Metathesis

Journal: ACS Catal.

DOI: 10.1021/acscatal.4c06212

Catalytic_mechanism_and_endo-to-exo DOI: 10.19061/iochem-bd-6-67

This dataset derived results are published in:

Manuscript title: Catalytic mechanism and endo-to-exo selectivity reversion of an octalin-forming natural Diels–Alderase

Journal: ACS Catal.

DOI: 10.1021/acscatal.7b04431

ceria_reduction_many-electron_correlation DOI: 10.19061/iochem-bd-6-86

No other publication derived

Cerium,Praseodymium,Neodymium DOI: 10.19061/iochem-bd-6-19

This dataset derived results are published in:

Manuscript title: Chemical evidence of the stability of praseodymium(V) in gas-phase oxide nitrate complexes

Journal: Chem. Commun.

This dataset derived results are published in:

Manuscript title: CO2 conversion to phenyl isocyanates by uranium(VI) bis(imido) complexes

Journal: Chem. Commun.

DOI: 10.1039/C9CC07411B

CO2-methanation-on-Ru_CeO2 DOI: 10.19061/iochem-bd-6-87

No other publication derived

CO2RR_using_imidazolium_modified_ZnSe_QDs DOI: 10.19061/iochem-bd-6-36

This dataset derived results are published in:

Manuscript title: Imidazolium-modification enhances photocatalytic CO2 reduction on ZnSe quantum dots

DOI: 10.1039/D1SC01310F

CO2@ZrO2___CO2@Ca-ZrO2 DOI: 10.19061/iochem-bd-6-77

No other publication derived

CO_Au_CeO2 DOI: 10.19061/iochem-bd-6-138

This dataset derived results are published in:

Manuscript title: Metal–Support Interaction and Charge Distribution in Ceria-Supported Au Particles Exposed to CO

Journal: Chem. Mater.

This dataset derived results are published in:

Manuscript title: The role of manganese in CoMnOx catalysts for selective long-chain hydrocarbon production via Fischer-Tropsch synthesis

Journal: Nat. Commun.

DOI: 10.1038/s41467-024-54578-3

Computational Data for EnT-photocatalzyed synthesis of housanes by intramolecular [2+2] cycloaddition DOI: 10.19061/iochem-bd-6-583

Computational data for our publication on the EnT-catalyzed synthesis of housanes by intramolecular [2+2] cycloaddition.

No other publication derived

Computational Data for Hard and Soft Electrons and Holes DOI: 10.19061/iochem-bd-6-328

This dataset derived results are published in:

Manuscript title: Hard and Soft Electrons and Holes

Journal: Chem

This dataset derived results are published in:

Manuscript title: Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh)

Journal: ACS Catal.

DOI: 10.1021/acscatal.2c03748

Cu_CeO2_SAC DOI: 10.19061/iochem-bd-6-442

No other publication derived

Cu-Ce-UiO-67 DOI: 10.19061/iochem-bd-6-322

No other publication derived

Cu_chiral-solvents DOI: 10.19061/iochem-bd-6-418

No other publication derived

Cu-cluster DOI: 10.19061/iochem-bd-6-444

This dataset derived results are published in:

Manuscript title: Revisits the Selectivity toward C2+ Products for CO2 Electroreduction over Subnano-Copper Clusters Based on Structural Descriptors

Journal: ACS Catal.

DOI: 10.1021/acscatal.4c07759

Cu-CO2 DOI: 10.19061/iochem-bd-6-136

No other publication derived

Cu_Mo2CTx DOI: 10.19061/iochem-bd-6-100

Accompanying DFT data by Vidal A., Díaz E. and Comas-Vives A., of the publication called 'Engineering the Cu0–Cu+–Mo2CTx (MXene) Interface to Drive the Rate of CO2 Hydrogenation to Methanol'. Included structures are: - Optimized geometries of minimums and transition states for CO2 and RWGS mechanism (Fig. 4) - Vidal A. - DFT calculations (adsorption tests, Bader, frequences and Models) of Catalyst Model System (Fig. 2 and Supplementary Fig. 36-38-39) - Díaz E.

No other publication derived

CuO DOI: 10.19061/iochem-bd-6-230

This dataset derived results are published in:

Journal: ChemCatChem

DOI: 10.1002/cctc.202301575

Data_for_Dual_Gold(I)_Catalysis_BCB DOI: 10.19061/iochem-bd-6-537

This dataset derived results are published in:

Manuscript title: Survey of Carbon Dioxide Capture in Phosphonium-Based Ionic Liquids and End-Capped Polyethylene Glycol Using DETA (DETA = Diethylenetriamine) as a Model Absorbent

Journal: Ind. Eng. Chem. Res.

DOI: 10.1021/ie101734h

DFO_complexes

No other publication derived

DFT_calculations DOI: 10.19061/iochem-bd-6-183

M06 calculations

This dataset derived results are published in:

Manuscript title: DFT computational insight into Pd(0)-catalyzed oxidative cross-coupling of 1,2-allenyl ketones and aryl boronic acids: Pd(ii)-carbenoid intermediate versus π-allyl-Pd(ii) intermediate

Journal: Catal. Sci. Technol.

DOI: 10.1039/d2cy01506d

DFT computational Data for: DOI: 10.19061/iochem-bd-6-362

A data set collection of DFT results accompanying "Synergy of Experimental and Computational Chemistry: Structure and Biological Activity of Zn(II) Hydrazone Complexes."

This dataset derived results are published in:

Manuscript title: Synergy of Experimental and Computational Chemistry: Structure and Biological Activity of Zn(II) Hydrazone Complexes

Journal: J. Chem. Soc., Dalton Trans.

DOI: 10.1039/D4DT01353K

DFT computational Data for: DOI: 10.19061/iochem-bd-6-390

A data set collection of DFT results accompanying "Silver(I) and gold(III) complexes with miconazole: the influence of the metal ion on the antimicrobial activity of the coordinated azole"

This dataset derived results are published in:

Manuscript title: Silver(I) and gold(III) complexes with miconazole: the influence of the metal ion on the antimicrobial activity of the coordinated azole

Journal: Inorg. Chim. Acta

DOI: 10.1016/j.ica.2024.122393

DFT_data DOI: 10.19061/iochem-bd-6-162

This dataset derived results are published in:

Manuscript title: A unifying mechanism for cation effect modulating C1 and C2 productions from CO2 electroreduction

Journal: Nat. Commun.

DOI: 10.1038/s41467-022-33199-8

DFT Data for New Fluorinated Biphenyl Phosphine Ligands for Accelerated [Au(I)]-Catalysis DOI: 10.19061/iochem-bd-6-329

This dataset derived results are published in:

Manuscript title: Fluorinated Biphenyl Phosphine Ligands for Accelerated [Au(I)]-Catalysis

Journal: ACS Catal.

DOI: 10.1021/acscatal.4c00593

DFT Data: The Influence of Phosphorus Substituents on the Structures and Solution Speciation of Trivalent Uranium and Lanthanide Phosphinodiboranates

This dataset derived results are published in:

Manuscript title: The Influence of Phosphorus Substituents on the Structures and Solution Speciation of Trivalent Uranium and Lanthanide Phosphinodiboranates

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.3c02773

D_fungicides

dithiols_project DOI: 10.19061/iochem-bd-6-131

This dataset derived results are published in:

Manuscript title: Tuning the local chemical environment of ZnSe quantum dots with dithiols towards photocatalytic CO2 reduction

Journal: Chemical Science Chem. Sci.

DOI: 10.1039/D2SC00890D

Divergent_Stereochemical_Outcomes

Supplementary for "Divergent stereochemical outcomes in the insertion of donor/donor carbenes into the C–H bonds of stereogenic centers"

No other publication derived

dpip_Heterometallic_coordination DOI: 10.19061/iochem-bd-6-539

Journal: Chem. Sci.

DOI: 10.1039/D2SC04533H

Electrochemical_heterofunctionalization_of_tropones DOI: 10.19061/iochem-bd-6-450

No other publication derived

electrochemical_hydrogenation_of_acetophenone DOI: 10.19061/iochem-bd-6-303

This dataset derived results are published in:

Manuscript title: Driving electrochemical organic hydrogenations on metal catalysts by tailoring hydrogen surface coverages

Journal: J. Am. Chem. Soc.

Electro_CNRR DOI: 10.19061/iochem-bd-6-78

This dataset derived results are published in:

Manuscript title: A computational study of the electrochemical cyanide reduction for ambient ammonia production on a nickel cathode†

Journal: Catal. Sci. Technol.

DOI: 10.1039/D1CY00820J

EMSI_Pt8_CeO2_111 DOI: 10.19061/iochem-bd-6-271

This data set contains: - Calculations of the different electronic states with (4f-core) and without (4f-valence) using the 4f-core potentials for systems with zero, one, two, or three transferred electrons from the Pt particle to the ceria surface. - Calculations of H2O, CO, OH, and H on two sites of the Pt8/CeO2(111) system with zero, one, two, or three transferred electrons from the Pt particle to the ceria surface (all using 4f-core potentials).

This dataset derived results are published in:

Manuscript title: Systematic Characterization of Electronic Metal−Support Interactions in Ceria-Supported Pt Particles

Journal: J. Phys. Chem. C

DOI: 10.1021/acs.jpcc.3c03383

Energetics of Carboxylate-Metal Bonds in Polymetallic Rings DOI: 10.19061/iochem-bd-6-515

DFT simulations on carboxylate ligands and one metalcluster discussed in the corresponding paper

This dataset derived results are published in:

Manuscript title: Energetics of Carboxylate-Metal Bonds in Polymetallic Rings

Journal: J. Chem. Soc., Chem. Commun.

This dataset derived results are published in:

Manuscript title: On the Arrival Time Distribution of Reacting Systems in Ion Mobility Spectrometry

Journal: Anal. Chem.

DOI: 10.1021/acs.analchem.4c02010

EtZnBr3_2- DOI: 10.19061/iochem-bd-6-385

This dataset derived results are published in:

Manuscript title: Isolation and Structures of Two New Organozinc Anions from Solutions Rich in Halide Ions

Journal: Organometallics

Journal: Chem. Commun.

Journal: Inorg. Chem.

Journal: Chem. Commun.

DOI: 10.1039/D4CC00767K

Fulgides_Smart_Surfaces DOI: 10.19061/iochem-bd-6-368

No other publication derived

Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction DOI: 10.19061/iochem-bd-6-80

This dataset derived results are published in:

This dataset derived results are published in:

Manuscript title: Generation and reactivity of the fragment ion [B12I8S(CN)]− in the gas phase and on surfaces

Journal: Acc. Chem. Res.

This dataset derived results are published in:

Manuscript title: Intimate Relationship between C‒I Reductive Elimination, Aryl Scrambling and Isomerization Processes in Au(III) Complexes

Journal: Chem. Commun.

Journal: ACS Catal.

This dataset derived results are published in:

Manuscript title: Dynamic Kinetic Resolution Allows Control of Remote Stereochemistry in Asymmetric Hydrogen Borrowing Alkylation

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.202424959

H_Diffusion_in_nickel_oxy_hydroxide

This dataset derived results are published in:

Manuscript title: Hydrogen Transfer through Different Crystal Phases of Nickel Oxy/hydroxide

Journal: PCCP

DOI: 10.1039/C8CP01930D

heavytunnel DOI: 10.19061/iochem-bd-6-347

This dataset derived results are published in:

Manuscript title: Heavy Atom Quantum Mechanical Tunneling in Total Synthe-sis

Journal: Org. Lett.

Journal: J. Am. Soc. Mass. Spectrom.

DOI: 10.1021/jasms.1c00354

Highly_Selective_Hydrogenation_of_Amides_Catalysed_by_a DOI: 10.19061/iochem-bd-6-17

This dataset derived results are published in:

Manuscript title: Highly selective hydrogenation of amides catalysed by a molybdenum pincer complex: scope and mechanism

Journal: Chem. Sci.

DOI: 10.1039/c9sc03453f

High-throughput_Analysis_of_Forsterite-Formaldehyde_Interactions DOI: 10.19061/iochem-bd-6-289

This dataset derived results are published in:

Manuscript title: Unlocking the surface chemistry of ionic minerals: a high-throughput pipeline for modeling realistic interfaces

Journal: J. Appl. Crystallogr.

DOI: 10.1107/S1600576724001286

High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis DOI: 10.19061/iochem-bd-6-81

No other publication derived

HiKE_cluster_sizes DOI: 10.19061/iochem-bd-6-200

This dataset derived results are published in:

Manuscript title: Validation of Field-Dependent Ion−Solvent Cluster Modeling via Direct Measurement of Cluster Size Distributions

Journal: J. Am. Soc. Mass. Spectrom.

DOI: 10.1021/jasms.3c00012

hmim_HSO4 DOI: 10.19061/iochem-bd-6-386

This dataset derived results are published in:

Manuscript title: Structure of the Room-Temperature Ionic Liquid 1-Hexyl-3-methylimidazolium Hydrogen Sulfate: Conformational Isomerism

Journal: J. Phys. Chem. A

DOI: 10.1021/jp1031527

Homogeneous_Reforming_of_Aqueous_Ethylene_Glycol DOI: 10.19061/iochem-bd-6-66

This dataset derived results are published in:

Manuscript title: Homogeneous Reforming of Aqueous Ethylene Glycol to Glycolic Acid and Pure Hydrogen Catalyzed by Pincer‐Ruthenium Complexes Capable of Metal‐Ligand Cooperation

DOI: 10.1002/chem.202005450

H_protonados

No other publication derived

H_protonados DOI: 10.19061/iochem-bd-6-551

No other publication derived

Hsp60_active_site_cluster_models DOI: 10.19061/iochem-bd-6-535

This dataset derived results are published in:

Manuscript title: Density Functional Theory Calculations to Investigate the Role Played by an Aspartate Dyad in Hsp60-Catalyzed ATP Hydrolysis

Journal: J. Phys. Chem. Lett.

DOI: 10.1021/acs.jpclett.5c02351

Humulone_Neutralization_and_Tautomerization

No other publication derived

Hydrated_sulfate

Energies and vibrational spectra of selected optimized structures of the sulfate dianion surrounded by twelve water molecules

This dataset derived results are published in:

Manuscript title: Hydration of the sulfate dianion in cold nanodroplets: SO42−(H2O)12 and SO42−(H2O)13

Journal: PCCP

DOI: 10.1039/c5cp02557e

hydrodefluorination DOI: 10.19061/iochem-bd-6-394

This dataset derived results are published in:

Manuscript title: Mechanistic Exploration of N-Heterocyclic Carbene Boranes as the Hydrogen Atom Transfer Reagent in Selective Hydrodefluorination Reactions

Journal: ACS Catal.

This dataset derived results are published in:

Manuscript title: First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics

Journal: Inorg. Chem.

This dataset derived results are published in:

Manuscript title: Kinetics in DMS: Modeling clustering and declustering reactions

Journal: J. Am. Soc. Mass. Spectrom.

This dataset derived results are published in:

Manuscript title: In Silico Design and Characterization of a New Molecular Electride: Li@Calix[3]Pyrrole

Journal: Chem. Eur. J.

DOI: 10.1002/chem.202400448

Ligand_Substituent_Effects_Polyoxometalates DOI: 10.19061/iochem-bd-6-335

This dataset derived results are published in:

Manuscript title: Ligand Substituent Effects on the Electronic Properties of Lindqvist-Type Polyoxometalate Multi-Level-Switches in the Gas Phase, Solution and on Surfaces

Journal: Adv. Mater.

This dataset derived results are published in:

Manuscript title: Spectroscopic and Theoretical Studies of Ruthenium Complexes with a Noninnocent N2S2 Ligand in Different Redox States

Journal: Inorg. Chem.

DOI: 10.1021/acscatal.2c05951

Mo3S4_benchmark_2020 DOI: 10.19061/iochem-bd-6-34

No other publication derived

Mo7S24_cluster

This dataset derived results are published in:

Manuscript title: Elucidating the Geometric and Electronic Structure of a Fully Sulfided Analog of an Anderson Polyoxomolybdate Cluster

Journal: J. Mater. Chem. A

DOI: 10.1039/D5TA03649F

MobCal-MPI

This dataset derived results are published in:

Manuscript title: MobCal-MPI 2.0: An Accurate and Parallelized Package for Calculating Field-Dependent Collision Cross Sections and Ion Mobilities

DOI: 10.1039/D3AN00545C

Models of polarized--Ni and other Catalysts DOI: 10.19061/iochem-bd-6-481

Models employed in "Polarized Ni⁰-Niδ⁺ Catalysts Enable Asymmetric C−C Coupling for Long-Chain Hydrocarbons in Electrochemical CO₂ Reduction" Note: The models listed below were uploaded by mistake and should be disregarded: slow-growth-CH-COOH, test, Ni_2, Pd_2.

This dataset derived results are published in:

Manuscript title: Polarized Ni⁰-Niδ⁺ Catalysts Enable Asymmetric C−C Coupling for Long-Chain Hydrocarbons in Electrochemical CO₂ Reduction

Journal: ACS Catal.

Models of Polymer Hydrolysis DOI: 10.19061/iochem-bd-6-258

DFT calculations associated with optimizations and vibrational analysis are included. Single-point calculations with a higher basis set are also provided.

No other publication derived

monobenzopentalenes DOI: 10.19061/iochem-bd-6-290

This dataset derived results are published in:

Manuscript title: An Exploration of Substituent Effects on the Photophysical Properties of Monobenzopentalenes

DOI: 10.1002/cphc.202300737

MoS2 DOI: 10.19061/iochem-bd-6-13

No other publication derived

NaB DOI: 10.19061/iochem-bd-6-226

This dataset derived results are published in:

Manuscript title: Sodium Mediated Deprotonative Borylation of Arenes Using Sterically Demanding B(CH2SiMe3)3: Unlocking Polybasic Behaviour and Competing Lateral Borane Sodiation

Journal: Chem. Sci.

This dataset derived results are published in:

Manuscript title: Facilitating Ferration of Aromatic Substrates Through Intramolecular Sodium Mediation

Journal: Angew. Chem. Int. Ed.

This dataset derived results are published in:

Manuscript title: Ni-catalayzed C-chalcogen coupling between alkyl chalcogenols and benzonitrile

Nickel-fluoride_complexes DOI: 10.19061/iochem-bd-6-422

No other publication derived

Nickel_Pyridine DOI: 10.19061/iochem-bd-6-112

This dataset derived results are published in:

Manuscript title: Inhibition of (dppf)nickel-catalysed Suzuki-Miyaura cross-coupling reactions by α-halo-N-heterocycles

Journal: Chemical Science Chem. Sci.

DOI: 10.1039/D1SC04582B

Ni_CP_coupling DOI: 10.19061/iochem-bd-6-575

This dataset derived results are published in:

Manuscript title: Nickel‐Catalyzed P‐Arylation of HP(= O)(R/OR)2 Nucleophiles with (Hetero)Aryl Chlorides Enabled by DalPhos Ligation

Journal: Chem. Eur. J.

DOI: 10.1002/chem.202502189

Ni-disubstituted sandwich Keggin dimer for CO2 photoreduction DOI: 10.19061/iochem-bd-6-293

This collection contains all the calculations realized to explain the photoreduction of CO2 to CO by Ni-POMs using Rubpy3 and TEOA using DFT calculations with the wB97XD functional, LABL2DZ(f) basis for Ni, W and Ru, 6-31g(d,p) for the rest, and the PCM solvation model in water.

This dataset derived results are published in:

Manuscript title: Photocatalytic CO2 reduction by Ni-substituted polyoxometalates: structure-activity relationships and mechanistic insights

Journal: Appl. Catal., B

DOI: 10.1016/j.apcatb.2023.123681

Ni-halides DOI: 10.19061/iochem-bd-6-189

Supporting Information for Solid-state 19F NMR chemical shift in square-planar nickel-fluoride complexes linked by halogen bonds

This dataset derived results are published in:

Manuscript title: Solid-state 19F NMR chemical shift in square-planar nickel-fluoride complexes linked by halogen bonds

No other publication derived

NNP_Cu_O DOI: 10.19061/iochem-bd-6-228

This dataset derived results are published in:

Manuscript title: Stability and lifetime of diffusion-trapped oxygen in oxide-derived copper CO2 reduction electrocatalysts

Journal: Nature Catalysis

This collection contains two types of files:
1) Two HTML files that show the chemical reactions networks for ethene+o3 (CRN-E) and tetramethyl+o3 (CRN-T)
2) Input and output file pairs for all the compounds, transition states and adducts of the two reactions networks
For more information on how to interpret the data from the html files, we recommend having a look at the readme file from the following repository: vizchemoton

This dataset derived results are published in:

Manuscript title: Automated Reaction Exploration of Ozonation Processes for Model Olefins in Water

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.3c05470

PdZn_nanoparticles DOI: 10.19061/iochem-bd-6-351

No other publication derived

pentanuclear DOI: 10.19061/iochem-bd-6-363

No other publication derived

Peptide_Functionalization_with_Fragment_Ions DOI: 10.19061/iochem-bd-6-408

This dataset derived results are published in:

Manuscript title: Selective Functionalization of Peptides with Reactive Fragment Ions

Journal: J. Am. Soc. Mass. Spectrom.

Journal: J. Organomet. Chem.

DOI: 10.1016/j.jorganchem.2021.121957

pNMR_Xbond DOI: 10.19061/iochem-bd-6-589

No other publication derived

Polycyclic_Skeletal_Diversity

No other publication derived

Polyester_ether DOI: 10.19061/iochem-bd-6-439

This dataset derived results are published in:

Manuscript title: Direct Synthesis of Polyesterether from Ethylene Glyco

Journal: ACS Sustain. Chem. Eng.

No other publication derived

PtOx_ceria_PtOx_FS DOI: 10.19061/iochem-bd-6-145

This dataset derived results are published in:

Manuscript title: Stability of oxidized states of freestanding and ceria-supported PtOx particles

Journal: J. Chem. Phys.

Credits:

Joan González-Fabra / Workflows designer

Moisés Álvarez-Moreno / ioChem-BD architect

Martin Gumbau / System manager

Carles Bo / Coordination and some scripts

No other publication derived

Journal: Inorg. Chem.

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.2c07681

Rhodium_benzene_carbonylation DOI: 10.19061/iochem-bd-6-355

This dataset derived results are published in:

Manuscript title: Unlocking Metal-Ligand Cooperative Catalytic Photochemical Benzene Carbonylation: A Mechanistic Approach

Journal: Chem. Sci.

DOI: 10.1039/D4SC05683C

Rh_solvent DOI: 10.19061/iochem-bd-6-111

Supplementary for "Effects of Axial Solvent Coordination to Dirhodium Complexes on the Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study"

This dataset derived results are published in:

Manuscript title: Effects of Axial Solvent Coordination to Dirhodium Complexes on the Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study

Journal: Organometallics

DOI: 10.1021/acs.organomet.1c00574

Rh_Stay_or_Go DOI: 10.19061/iochem-bd-6-68

Supplementary to "Metal Bound or Free Ylides as Reaction Intermediates in Metal-Catalyzed [2,3]-Sigmatropic Rearrangements? It Depends"

This dataset derived results are published in:

Manuscript title: Metal Bound or Free Ylides as Reaction Intermediates in Metal-Catalyzed [2,3]-Sigmatropic Rearrangements? It Depends

Journal: ACS Catal.

DOI: 10.1021/acscatal.0c04768

Ricardo_Garcia

This dataset derived results are published in:

Journal: J. Comput. Chem.

DOI: 10.1002/jcc.26535

Semibullvalene_from_cycloheptatrienes

No other publication derived

SF5_SF4CF3_Staffane DOI: 10.19061/iochem-bd-6-384

No other publication derived

Shape control in concave metal nanoparticles by etching DOI: 10.19061/iochem-bd-6-2

This dataset derived results are published in:

Manuscript title: Shape control in concave metal nanoparticles by etching

Journal: Nanoscale

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.2c03681

sigma_complex_stabiltiy DOI: 10.19061/iochem-bd-6-403

No other publication derived

silyloxypyrone_5+2

This dataset derived results are published in:

Manuscript title: Experimental and Theoretical Investigation of the Synchronicity of Ambident Silyloxypyrone-Based (5 + 2) Cycloadditions

Journal: J. Org. Chem.

DOI: 10.1021/acs.joc.3c00318

Sodium_mediated_Ferration

No other publication derived

Sohl_2023_IDH1 DOI: 10.19061/iochem-bd-6-320

No other publication derived

Solvation DOI: 10.19061/iochem-bd-6-312

This dataset derived results are published in:

Manuscript title: Solvation effects in the electrochemical reduction of hydrogen cyanide for ambient ammonia production on a Ni cathode

Journal: Catal. Sci. Technol.

Journal: ACS Catal.

DOI: 10.1021/acscatal.8b04846

Stille_PdSn DOI: 10.19061/iochem-bd-6-102

This dataset derived results are published in:

Manuscript title: The Problematic Ar^FAlkynyl Coupling with Fluorinated Aryls. From Partial Success with Alkynyl Stannanes to Efficient Solutions, via Mechanistic Understanding of the Hidden Complexity

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.2c10842

Strategic_Surrogate_ DOI: 10.19061/iochem-bd-6-134

This dataset derived results are published in:

Manuscript title: Overcrowded Triply Fused Carbo[7]helicene

Journal: J. Am. Chem. Soc.

Journal: ACS Catal.

DOI: 10.1021/8B02184

ThiC_mechanism DOI: 10.19061/iochem-bd-6-520

No other publication derived

Through_Bond_azabicyclononanes DOI: 10.19061/iochem-bd-6-120

This dataset derived results are published in:

Manuscript title: The Role of Through-Bond Stereoelectronic Effects in the Reactivity of 3-Azabicyclo[3.3.1]nonanes

Journal: J. Org. Chem.

DOI: 10.1021/acs.joc.1c02992

Ti_DOTA DOI: 10.19061/iochem-bd-6-344

This dataset derived results are published in:

Manuscript title: Synthesis and stability of the [45Ti]Ti-DOTA complex: en route towards aza-macrocyclic 45Ti-based radiopharmaceuticals

Journal: Chem. Commun.

DOI: 10.1039/D4CC01800A

Triazolide_Project DOI: 10.19061/iochem-bd-6-419

No other publication derived

Tricyclic_benzene

This dataset derived results are published in:

Manuscript title: Heavy-Atom Tunnelling in Benzene Isomers: How Many Tricyclic Species are Truly Stable?

Journal: Chem. Sci.

This dataset derived results are published in:

Manuscript title: Tunneling splitting energy vs. tunneling rate constant: An empirical computational corroboration

Journal: Chem. Phys. Lett.

DOI: 10.1016/j.cplett.2025.141890

UiO-66_DFs DOI: 10.19061/iochem-bd-6-305

This dataset derived results are published in:

Manuscript title: Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production

Universal Scaling Relationships for the Rational Design of Molecular Water Oxidation Catalysts with Near-Zero Overpotential DOI: 10.19061/iochem-bd-6-15

This dataset derived results are published in:

Manuscript title: Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential

Journal: Nat. Commun.

DOI: 10.1038/s41467-019-12994-w

unknown_fungicides DOI: 10.19061/iochem-bd-6-510

No other publication derived

unknown_herbicides DOI: 10.19061/iochem-bd-6-500

No other publication derived

unknown_insecticides

No other publication derived

unsupported-uranium-arene DOI: 10.19061/iochem-bd-6-321

This dataset derived results are published in:

Manuscript title: What is the nature of the uranium(iii)–arene bond?

Journal: Chem. Sci.

DOI: 10.1039/D3SC04715F

Uranyl_vs_bisimido-Uranium(VI) DOI: 10.19061/iochem-bd-6-103

No other publication derived

v2 DOI: 10.19061/iochem-bd-6-304

No other publication derived

Vanadyl_and_Uranyl_Complexes DOI: 10.19061/iochem-bd-6-294

Based on the strong binding and high selectivity properties of 2,6-bis[hydroxy(methyl)amino]-4-morpholino-1,3,5-triazine (H2bihyat) for [UVIO2]2+, novel binucleating ligands (BLs) N,N′,N″,N‴-((1,4-phenylenebis(oxy))bis(1,3,5-triazine-6,2,4-triyl))tetrakis(N-methylhydroxylamine) (H4qtn), N1,N4-bis(4,6-bis(hydroxy(methyl)amino)-1,3,5-triazin-2-yl)benzene-1,4-diamine (H4pdl), and N1,N2-bis(4,6-bis(hydroxy(methyl)amino)-1,3,5-triazin-2-yl)ethane-1,2-diamine (H4enl) were synthesized. Binuclear complexes formed by coordination of hard metal ions with H4qtn are thermodynamically more stable than their mononuclear analogues with H2bihyat due to the increase in entropy accompanying the formation of more chelate rings. Reaction of either H4qtn or H4pdl or H4enl with [UVIO2]2+ and [VVO2]+ resulted in the isolation of the binuclear complexes [(UVIO2)2(μ-qtn)(H2O)4] (1), [(VVO2)2(μ-qtn)][PPh4]2[PPh4] (2), [(UVIO2)2(μ-pdl)(H2O)2(MeOH)2] (3), [(VVO2)2(μ-pdl)][PPh4]2 (4), [(UVIO2)2(μ-enl)(H2O)4] (5), and [(VVO2)2(μ-enl)][PPh4]2 (6). The binuclear complexes 1–6 were characterized by single-crystal X-ray diffraction analysis in solid state and by NMR and ESI-MS in solution. The comparison of the coordination ability of the BLs with either pyridine-2,6-dicarboxylic acid (H2dipic) or H2bihyat or CO32– toward [UVIO2]2+ and [VVO2]+ was investigated by NMR and UV–vis spectroscopies and DFT theoretical calculations, revealing a superior performance of BLs. The selectivity of the BLs for [UVIO2]2+ over [VVO2]+ is decreased compared to that of H2bihyat but increases considerably at pH > 9 values. Formation of the mixed-metal binuclear species [UVIO2(μ-O)VVO2] influences the selectivity and dynamics of the reaction of H4qtn for [UVIO2]2+ and [VVO2]+ in aqueous solution. The results of this study provide crucial information for the ligand design and the development of stronger and more selective systems.

This dataset derived results are published in:

Manuscript title: Design and Modulation of Selectivity toward Vanadium(V) and Uranium(VI) Ions: Coordination Properties and Affinity of Hydroxylamino-Triazine Siderophores

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.3c02678

Vanillin_benchmark DOI: 10.19061/iochem-bd-6-283

DFT benchmarking of Vanillin using a selection of functionals and basis sets.

No other publication derived

Venkata_Rohit_Punyapu DOI: 10.19061/iochem-bd-6-297

This dataset derived results are published in:

Manuscript title: Computational Exploration of Magnetic Saturation and Anisotropy Energy for Nonstoichiometric Ferrite Compositions

Journal: J. Coord. Chem.

DOI: 10.1080/00958972.2025.2505647

Zn-KA2 DOI: 10.19061/iochem-bd-6-558

This dataset derived results are published in:

Manuscript title: Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes

Journal: Eur. J. Inorg. Chem.

DOI: 10.1002/ejic.202300193

Zr6-cluster DOI: 10.19061/iochem-bd-6-302

A set of geometries exploring the behavior of a Zr cluster loosing water molecules.

This dataset derived results are published in:

Manuscript title: Zr-Based MOF-545 Metal–Organic Framework Loaded with Highly Dispersed Small Size Ni Nanoparticles for CO2 Methanation

Journal: ACS Appl. Mater. Interfaces

DOI: 10.1021/acsami.3c18154

ZrMOP-NH2-Li DOI: 10.19061/iochem-bd-6-432

No other publication derived

ZrMOP-NH2-PCET DOI: 10.19061/iochem-bd-6-364

No other publication derived

ZrMOP-POM DOI: 10.19061/iochem-bd-6-360

No other publication derived

Date:	2025-10-22T15:48:49.244517+02:00
Title:	/pKa PMP·
Author:	Ortuño Maqueda, Manuel Angel
Keywords:

Date:	2025-10-22T15:48:49.543778+02:00
Title:	/pKa PMP+·
Author:	Ortuño Maqueda, Manuel Angel
Keywords:

Date:	2025-10-22T15:48:49.78253+02:00
Title:	/pKa Bn·
Author:	Ortuño Maqueda, Manuel Angel
Keywords:

Date:	2025-10-22T15:48:50.04821+02:00
Title:	/pKa Bn+·
Author:	Ortuño Maqueda, Manuel Angel
Keywords:

Date:	2025-10-22T15:48:50.310335+02:00
Title:	/pKa (H2O)10H+
Author:	Ortuño Maqueda, Manuel Angel
Keywords:

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14_herbicides DOI: 10.19061/iochem-bd-6-482

14_herbicides_protonados DOI: 10.19061/iochem-bd-6-553

15_herbicides DOI: 10.19061/iochem-bd-6-483

18_herbicides DOI: 10.19061/iochem-bd-6-479

1a DOI: 10.19061/iochem-bd-6-44

1O2_Furan_Addn DOI: 10.19061/iochem-bd-6-404

23_herbicides DOI: 10.19061/iochem-bd-6-486

29_herbicides DOI: 10.19061/iochem-bd-6-489

2a DOI: 10.19061/iochem-bd-6-45

2_herbicides DOI: 10.19061/iochem-bd-6-516

30_herbicides DOI: 10.19061/iochem-bd-6-490

31_herbicides DOI: 10.19061/iochem-bd-6-491

32_herbicides DOI: 10.19061/iochem-bd-6-492

34_herbicides DOI: 10.19061/iochem-bd-6-494

3_herbicides DOI: 10.19061/iochem-bd-6-499

3-layer input for IP calculation of A-T base pair DOI: 10.19061/iochem-bd-6-25

3_layer_IP DOI: 10.19061/iochem-bd-6-30

3-layer_QMMM_input DOI: 10.19061/iochem-bd-6-24

4a DOI: 10.19061/iochem-bd-6-50

5a DOI: 10.19061/iochem-bd-6-49

5_herbicides DOI: 10.19061/iochem-bd-6-511

6a DOI: 10.19061/iochem-bd-6-47

6_herbicides DOI: 10.19061/iochem-bd-6-495

7a DOI: 10.19061/iochem-bd-6-63

7a_ DOI: 10.19061/iochem-bd-6-62

8a DOI: 10.19061/iochem-bd-6-59

8a_ DOI: 10.19061/iochem-bd-6-58

AB2-C1_hydrocarbon_ion_thermodynamics_v2 DOI: 10.19061/iochem-bd-6-533

AB2-C1_thermochemistry DOI: 10.19061/iochem-bd-6-555

ABB_SF5 DOI: 10.19061/iochem-bd-6-525

Abe_cycloaddition DOI: 10.19061/iochem-bd-6-267

AC3-Trityl_Cations_IAs DOI: 10.19061/iochem-bd-6-421

Actinide_Molybdenum_Chalcogenide_Clusters DOI: 10.19061/iochem-bd-6-412

A Fully Conjugated Meso-Boron-Substituted Porphyrinoid Combining Lewis Acidity with Redox-Switchable Aromaticity DOI: 10.19061/iochem-bd-6-436

A_fungicides DOI: 10.19061/iochem-bd-6-501

Ag-azoles DOI: 10.19061/iochem-bd-6-559

AIMD_on_2Pd-CeO2 DOI: 10.19061/iochem-bd-6-300

Alcohol_Fragmentation DOI: 10.19061/iochem-bd-6-594

Alcohol_Oxidation DOI: 10.19061/iochem-bd-6-144

Aldol_UiO-66 DOI: 10.19061/iochem-bd-6-425

Aleutianamine_Investigation DOI: 10.19061/iochem-bd-6-588

Alizarin DOI: 10.19061/iochem-bd-6-231

alkene_isomerisation DOI: 10.19061/iochem-bd-6-348

All_Organic_2D_Magnetoelectric_Materials DOI: 10.19061/iochem-bd-6-531

Allylidene-5(4H)-oxazolones DOI: 10.19061/iochem-bd-6-227

Altemicidin_3_+_2 DOI: 10.19061/iochem-bd-6-279

Amide_5+2 DOI: 10.19061/iochem-bd-6-275

Ammonia_Borane_Dehydrogenation DOI: 10.19061/iochem-bd-6-40

Amorphous_organic_cage_forming_self-standing_membranes DOI: 10.19061/iochem-bd-6-214

Amouri_2025_panchromatic-gold-complexes DOI: 10.19061/iochem-bd-6-548

Ancient_Collagen DOI: 10.19061/iochem-bd-6-370

Anionic_SCO DOI: 10.19061/iochem-bd-6-152

ANTIAROMATIC_DIRADICALS DOI: 10.19061/iochem-bd-6-359

Aq_Ox_Biomass-Burning_Furans_by_Singlet_Oxygen DOI: 10.19061/iochem-bd-6-409

artratovirenols DOI: 10.19061/iochem-bd-6-356

ASO DOI: 10.19061/iochem-bd-6-167

Au40 DOI: 10.19061/iochem-bd-6-357

Au8Pt DOI: 10.19061/iochem-bd-6-287

ausr DOI: 10.19061/iochem-bd-6-212

Azide_reduction DOI: 10.19061/iochem-bd-6-185

Azorellolide DOI: 10.19061/iochem-bd-6-407

B12X11NH3 DOI: 10.19061/iochem-bd-6-369

B6X5_(-)_and_B10X9_(-) DOI: 10.19061/iochem-bd-6-264

Barbaralyl_Cation DOI: 10.19061/iochem-bd-6-375

Barbaralyl_Cation_Benchmark DOI: 10.19061/iochem-bd-6-371

BCB_SF5 DOI: 10.19061/iochem-bd-6-274

BCB_SF5_article_SI DOI: 10.19061/iochem-bd-6-326

Benchmark DFT calculations of 13C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z- S DOI: 10.19061/iochem-bd-6-74

Benzylpyridinium_Thermometer_Ion_Fragmentation DOI: 10.19061/iochem-bd-6-88

beta_H_elimination_NHC_vs_CAAC DOI: 10.19061/iochem-bd-6-113

B_fungicides DOI: 10.19061/iochem-bd-6-503

BH-NBH DOI: 10.19061/iochem-bd-6-257

Bimetallic_coordination DOI: 10.19061/iochem-bd-6-235

Binary_Cu-based_catalyst DOI: 10.19061/iochem-bd-6-158

Bis_disilylamido_silane_f_element_Complexes DOI: 10.19061/iochem-bd-6-552

BMC DOI: 10.19061/iochem-bd-6-79

Bnd4_mechanism DOI: 10.19061/iochem-bd-6-92

ChemEurJ_ DOI: 10.19061/iochem-bd-6-70