ioChem-BD Browse - Barcelona Supercomputing Center: BSC host

Dataset for the calculations included the paper "Optimizing amine-mediated alkyne-allene isomerization to improve benzannulation cascades: synergy between theory and experiments" by authors Gabriel dos Passos Gomes, Alec E. Morrison, Gregory B. Dudley, and Igor V. Alabugin.

No other publication derived

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

The PBE0 functional in combination with a new highly economical triple zeta basis set 3z-S was applied for the benchmark calculations of 13C NMR chemical shifts in a series of 16 plant and marine antimalarial compounds providing a prospective use of the title basis set for the NMR calculations in a wide series of natural products.

This dataset derived results are published in:

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.

DOI: 10.1039/D2SC00855F

B_Fungicides DOI: 10.19061/iochem-bd-6-211

No other publication derived

Bimetallic_CO2_SBQT2021

No other publication derived

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

No other publication derived

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.

DOI: 10.1021/jacs.1c04424

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

No other publication derived

C1_Fungicide DOI: 10.19061/iochem-bd-6-169

No other publication derived

C2_Fungicide DOI: 10.19061/iochem-bd-6-168

No other publication derived

C3_Fungicide

No other publication derived

C4_C8_Fungicide DOI: 10.19061/iochem-bd-6-174

No other publication derived

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

DOI: 10.1038/s42005-022-00979-z

Carbonazidate_Initiated_Cascade_Reactions DOI: 10.19061/iochem-bd-6-126

No other publication derived

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: Nature Catalysis

CBS-QB3_Monoterpenes

No other publication derived

CD-Scientific Report DOI: 10.19061/iochem-bd-6-124

No other publication derived

CeO2_-_C2H4_oxychlorination DOI: 10.19061/iochem-bd-6-5

This dataset derived results are published in:

Manuscript title: Mechanism of ethylene oxychlorination on ceria

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.

DOI: 10.1039/C9CC08006F

CF_Bond_Formation DOI: 10.19061/iochem-bd-6-135

No other publication derived

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

No other publication derived

Chiroptically_active_1D_ultrathin_AuAg_nanostructures DOI: 10.19061/iochem-bd-6-114

No other publication derived

Chromophore_dimers_via_designed_proteins

No other publication derived

Cl_effect_on_FUR_selectivity DOI: 10.19061/iochem-bd-6-129

No other publication derived

cleistantha-8,12-diene DOI: 10.19061/iochem-bd-6-75

Supplementary to "Deceptive Complexity in Formation of Cleistantha-8,12-diene"

This dataset derived results are published in:

Manuscript title: Deceptive Complexity in Formation of Cleistantha-8,12-diene

Journal: Org. Lett.

DOI: 10.1021/acs.orglett.2c00680

CO DOI: 10.19061/iochem-bd-6-55

No other publication derived

CO2 DOI: 10.19061/iochem-bd-6-52

No other publication derived

CO2 conversion to phenyl isocyanates by uranium(VI) bis(imido) complexes DOI: 10.19061/iochem-bd-6-21

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.

DOI: 10.1021/acs.chemmater.2c01659

Co_CH_functionalization DOI: 10.19061/iochem-bd-6-161

No other publication derived

cod DOI: 10.19061/iochem-bd-6-56

No other publication derived

COF-Co_hydroboration DOI: 10.19061/iochem-bd-6-142

No other publication derived

Co_ipso DOI: 10.19061/iochem-bd-6-186

No other publication derived

Co_terp_silanes DOI: 10.19061/iochem-bd-6-125

No other publication derived

CoVFeFe

No other publication derived

Cr_indenyl2 DOI: 10.19061/iochem-bd-6-90

No other publication derived

cubanes DOI: 10.19061/iochem-bd-6-153

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-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

Cu/Pd-cocatalyzed four-component borocarbonylation DOI: 10.19061/iochem-bd-6-188

No other publication derived

D2d DOI: 10.19061/iochem-bd-6-184

No other publication derived

DA_Rh_carbenes DOI: 10.19061/iochem-bd-6-122

No other publication derived

datacor

No other publication derived

DataCor-Dimers

No other publication derived

Dataset – Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction DOI: 10.19061/iochem-bd-6-18

Dataset of calculations for the article "Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction", DOI 10.1002/smll.201902081, published in Small in May 2019.

This dataset derived results are published in:

Manuscript title: Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction

DOI: 10.1002/smll.201902081

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_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

D_Fungicide DOI: 10.19061/iochem-bd-6-207

No other publication derived

Dioxomolybdenum_catalyzed_nitrobenzyl_to_aniline_mechanism DOI: 10.19061/iochem-bd-6-198

No other publication derived

Discerning Activity and Inactivity in Earth‐Abundant Molecular Oxygen Evolution Catalysts DOI: 10.19061/iochem-bd-6-38

This dataset derived results are published in:

Manuscript title: Discerning Activity and Inactivity in Earth‐Abundant Molecular Oxygen Evolution Catalysts

Journal: ChemCatChem

DOI: 10.1002/cctc.202000771

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

Drover_OA DOI: 10.19061/iochem-bd-6-85

No other publication derived

Drover_OA_Paper DOI: 10.19061/iochem-bd-6-110

This dataset derived results are published in:

Manuscript title: Lewis Acid-Promoted Oxidative Addition at a [Ni0(diphosphine)2] Complex: The Critical Role of a Secondary Coordination Sphere

Journal: Chem. Eur. J.

DOI: 10.1002/chem.202103121

EaOC_EeOC DOI: 10.19061/iochem-bd-6-16

This dataset derived results are published in:

Manuscript title: Mechanistic origin of the diverging selectivity patterns in catalyzed ethane and ethene oxychlorination

Journal: J. Catal.

E_Fungicides DOI: 10.19061/iochem-bd-6-205

No other publication derived

Electrification_of_a_Milstein-type_Catalyst DOI: 10.19061/iochem-bd-6-117

This dataset derived results are published in:

Manuscript title: Electrification of a Milstein-type Catalyst for Alcohol Reformation

Journal: Chem. Sci.

DOI: 10.1039/D2SC04533H

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

Ethane_oxyhalogenation_on_FePO4 DOI: 10.19061/iochem-bd-6-11

This dataset derived results are published in:

Manuscript title: Halogen-Dependent Surface Confinement Governs Selective Alkane Functionalization to Olefins

Journal: Angew. Chem. Int. Ed.

eunciellane DOI: 10.19061/iochem-bd-6-166

No other publication derived

Eunicellane-Derived_Diterpenes DOI: 10.19061/iochem-bd-6-224

No other publication derived

EuOCl

No other publication derived

EuOCl_surfaces

No other publication derived

Excitonic_coupling_in_an_artificial_protein

No other publication derived

Fe_III_Ligand_Tuning DOI: 10.19061/iochem-bd-6-197

No other publication derived

FeMes-agostic DOI: 10.19061/iochem-bd-6-132

This dataset derived results are published in:

Manuscript title: γ-Agostic interactions in (MesCCC)Fe–Mes(L) complexes

Journal: Chem. Commun.

DOI: 10.1039/D2CC03260K

FePO4_HCl_adsorption

No other publication derived

FePO4_HX_oxidation

No other publication derived

F_Fungicides DOI: 10.19061/iochem-bd-6-203

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:

Manuscript title: Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction

Journal: J. Catal.

DOI: 10.1016/j.jcat.2020.11.031

G02 DOI: 10.19061/iochem-bd-6-176

No other publication derived

G1_other DOI: 10.19061/iochem-bd-6-123

No other publication derived

G1_triazoles DOI: 10.19061/iochem-bd-6-121

No other publication derived

G2-G4_Fungicide DOI: 10.19061/iochem-bd-6-196

No other publication derived

G4_Monoterpenes

No other publication derived

Glycothiohexidea DOI: 10.19061/iochem-bd-6-160

No other publication derived

Gold-scrambling-CCvsCI DOI: 10.19061/iochem-bd-6-193

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.

DOI: 10.1039/D2CC06415D

graphene_clusters DOI: 10.19061/iochem-bd-6-141

No other publication derived

graphene_clusters_ DOI: 10.19061/iochem-bd-6-140

No other publication derived

H2O DOI: 10.19061/iochem-bd-6-51

No other publication derived

Hafnium_oxo_clusters DOI: 10.19061/iochem-bd-6-147

No other publication derived

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

Hemin_and_hemin_derivatives DOI: 10.19061/iochem-bd-6-220

No other publication derived

HF@C60_and_(HF)2@C60 DOI: 10.19061/iochem-bd-6-181

No other publication derived

H_fungicide DOI: 10.19061/iochem-bd-6-210

No other publication derived

Higher-Order-2TT_Testset DOI: 10.19061/iochem-bd-6-119

This dataset derived results are published in:

Manuscript title: Improved First-Principles Model of Differential Mobility using Higher-Order Two-Temperature Theory

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 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

No other publication derived

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

Humulone_Neutralization_and_Tautomerization

No other publication derived

ICIQ DOI: 10.19061/iochem-bd-6-6

No other publication derived

I_Fungicides DOI: 10.19061/iochem-bd-6-202

No other publication derived

indole_cyclopeptide DOI: 10.19061/iochem-bd-6-72

No other publication derived

Indole_Onium_Ylides DOI: 10.19061/iochem-bd-6-73

No other publication derived

Influence_of_Cys_Concentration_on_Binding_Mode_of_CdSe_CdS_QDs DOI: 10.19061/iochem-bd-6-20

This dataset derived results are published in:

Manuscript title: Effect of chiral ligand concentration and binding mode on chiroptical activity of CdSe/CdS quantum dots

DOI: 10.1021/acsnano.9b07513

input_files_for_3_layer_IP DOI: 10.19061/iochem-bd-6-31

No other publication derived

iochem_mol_sub

No other publication derived

IP_files DOI: 10.19061/iochem-bd-6-29

No other publication derived

IP_input_ DOI: 10.19061/iochem-bd-6-28

No other publication derived

Ipso_C-C_bond_functionalisation DOI: 10.19061/iochem-bd-6-143

No other publication derived

Iridium_polyhydride_complexes DOI: 10.19061/iochem-bd-6-69

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.

DOI: 10.1021/acs.inorgchem.0c02753

Ketoreduction_in_the_actACP_actKR_complex DOI: 10.19061/iochem-bd-6-101

This dataset derived results are published in:

Manuscript title: Path to Actinorhodin: Regio- and Stereoselective Ketone Reduction by a Type II Polyketide Ketoreductase Revealed in Atomistic Detail

DOI: 10.1021/jacsau.2c00086

Kinetics_DMS_clustering DOI: 10.19061/iochem-bd-6-154

This dataset derived results are published in:

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

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

DOI: 10.1021/jasms.2c00224

KNbO3_epitaxial DOI: 10.19061/iochem-bd-6-22

No other publication derived

Li4EPc DOI: 10.19061/iochem-bd-6-104

No other publication derived

Li4EPc_electride DOI: 10.19061/iochem-bd-6-105

No other publication derived

Li4EPc_ELECTRIDE

No other publication derived

Li_NMR DOI: 10.19061/iochem-bd-6-148

No other publication derived

LS DOI: 10.19061/iochem-bd-6-89

No other publication derived

M06-2X_Cations

No other publication derived

M06-2X_Monoterpenes

No other publication derived

M06-2X_Transition_States

No other publication derived

M06L_6-31G(d) DOI: 10.19061/iochem-bd-6-82

No other publication derived

Merging_Electronics_with_Reactivity DOI: 10.19061/iochem-bd-6-139

No other publication derived

Metallo-Organic_Electride_Li4EPc DOI: 10.19061/iochem-bd-6-107

No other publication derived

M_Fungicides DOI: 10.19061/iochem-bd-6-222

No other publication derived

MinisciBP1 DOI: 10.19061/iochem-bd-6-156

No other publication derived

ML_to_GVL_on_UiO66 DOI: 10.19061/iochem-bd-6-116

No other publication derived

Mn_Macrocyclic_Complexes DOI: 10.19061/iochem-bd-6-192

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

NaBorylation

No other publication derived

NaHCO3 DOI: 10.19061/iochem-bd-6-54

No other publication derived

Na_mediated_cobaltallation

No other publication derived

Na_mediated_ferration DOI: 10.19061/iochem-bd-6-91

This dataset derived results are published in:

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

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/ange.202104275

Neo-functionalized_quinoa_2,3-oxidosqualene_cyclases DOI: 10.19061/iochem-bd-6-195

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-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

NiOOH DOI: 10.19061/iochem-bd-6-33

No other publication derived

Nitrite_reduction DOI: 10.19061/iochem-bd-6-97

This dataset derived results are published in:

Manuscript title: Secondary Coordination Sphere Influences the Formation of Fe(III)‑O or Fe(III)-OH in Nitrite Reduction: A Synthetic and Computational Study

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.2c00462

Nitrobenzyl_to_aniline_reduction_mechanism DOI: 10.19061/iochem-bd-6-204

No other publication derived

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

No other publication derived

NNPP-DTC_Peters DOI: 10.19061/iochem-bd-6-127

No other publication derived

NOER DOI: 10.19061/iochem-bd-6-41

No other publication derived

Novel_Secondary_Structures DOI: 10.19061/iochem-bd-6-213

No other publication derived

On_Stereocontrol_in_Enantioselective_alpha-Chlorinations DOI: 10.19061/iochem-bd-6-83

No other publication derived

On_Stereocontrol_in_Enantioselective_?-Chlorinations

No other publication derived

On_Stereocontrol_in_Enantioselective_?-Chlorinations

No other publication derived

On_Stereocontrol_in_Enantioselective_?-Chlorinations

No other publication derived

On_Stereocontrol_in_Enantioselective_?-Chlorinations

No other publication derived

On_Stereocontrol_in_Enantioselective_?-Chlorinations

No other publication derived

On_Stereocontrol_in_Enantioselective_?-Chlorinations

No other publication derived

On_Stereocontrol_in_Enantioselective_?-Chlorinations

No other publication derived

On_Stereocontrol_in_Enantioselective_?-Chlorinations

No other publication derived

On_Stereocontrol_in_Enantioselective_?-Chlorinations

No other publication derived

On_Stereocontrol_in_Enantioselective_?-Chlorinations

No other publication derived

Organo-Zirconium_alkane_hydrogenolysis DOI: 10.19061/iochem-bd-6-182

No other publication derived

Oxo-carbonate_aminolysis DOI: 10.19061/iochem-bd-6-133

No other publication derived

P8_Fungicide DOI: 10.19061/iochem-bd-6-215

No other publication derived

Palladium catalyzed stereospecific arylation of biocatalytically de-rived cyclic 1,3-dienes: Chirality transfer via a Heck-type mechanism. Supporting information. DOI: 10.19061/iochem-bd-6-23

No other publication derived

Panowamycin_A DOI: 10.19061/iochem-bd-6-115

No other publication derived

Pd_chiral_C-H DOI: 10.19061/iochem-bd-6-155

No other publication derived

periselectivity DOI: 10.19061/iochem-bd-6-191

No other publication derived

Periselectivity_35

No other publication derived

P_Fungicide DOI: 10.19061/iochem-bd-6-206

No other publication derived

PhCO2Na DOI: 10.19061/iochem-bd-6-64

No other publication derived

(PhCO)2O DOI: 10.19061/iochem-bd-6-57

No other publication derived

pKa_of_dihydrogen_complexes DOI: 10.19061/iochem-bd-6-95

This dataset derived results are published in:

Manuscript title: How acid can become a dihydrogen complex in water? A DFT study

Journal: J. Organomet. Chem.

DOI: 10.1016/j.jorganchem.2021.121957

Polycyclic_Skeletal_Diversity

No other publication derived

PolyhalogenatedPhenol_Mediated_Reduction DOI: 10.19061/iochem-bd-6-209

No other publication derived

POM-RhCp_-UiO67 DOI: 10.19061/iochem-bd-6-128

No other publication derived

Predicting_Ruthenium_Catalysed_Hydrogenation_Machine_Learning DOI: 10.19061/iochem-bd-6-118

No other publication derived

Preferential_Solvation_DMS DOI: 10.19061/iochem-bd-6-223

No other publication derived

Protein_redesign_for_light_harvesting DOI: 10.19061/iochem-bd-1-240

This dataset derived results are published in:

Manuscript title: Engineering Excitonically-Coupled Dimers in an Artificial Protein for Light Harvesting via Computational Modelling

Journal: Protein Sci.

DOI: 10.1002/pro.4579

protonated_adenine_fragmentation DOI: 10.19061/iochem-bd-6-93

This dataset derived results are published in:

Manuscript title: UVPD spectroscopy of differential mobility-selected prototropic isomers of protonated adenine

Journal: PCCP

DOI: 10.1039/D1CP02688G

PT3_g-tensors DOI: 10.19061/iochem-bd-6-194

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.

DOI: 10.1063/5.0099927

Pt-single-atom-POMs DOI: 10.19061/iochem-bd-6-76

No other publication derived

PtW6-HER DOI: 10.19061/iochem-bd-6-27

No other publication derived

PtW6-HER-data DOI: 10.19061/iochem-bd-6-26

No other publication derived

PubChemDFT DOI: 10.19061/iochem-bd-6-3

This is a live project. It uses spare computer time to compute, process, store, and publish open-access DFT results of molecules contained in the PubChem database. For each entry, we provide its optimized geometry, energies, charges, vibrational frequencies, cube files for electron density and electrostatic potential, etc ... Average rate is close to 1000 molecs/day. Started in April 2017, in July 2017 70000 molecules have been completed.

Our Twitter bot @MolecuBot, born July 2017, tweets each time a new molecule is completed and published.

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

pyrone_5+2_cycloaddition DOI: 10.19061/iochem-bd-6-187

No other publication derived

Rational_Design_of_Co_Catalysts_for_the_Deaminative_Hydrogenat DOI: 10.19061/iochem-bd-6-14

This dataset derived results are published in:

Manuscript title: Rational selection of co-catalysts for the deaminative hydrogenation of amides

Journal: Chem. Sci.

DOI: 10.1039/c9sc03812d

RhAu_Rf_Cl_Exchange DOI: 10.19061/iochem-bd-6-35

No other publication derived

RhcodCO3H DOI: 10.19061/iochem-bd-6-43

No other publication derived

RhCp-IL DOI: 10.19061/iochem-bd-6-109

No other publication derived

Rh_lactonization_PTSB DOI: 10.19061/iochem-bd-6-151

This dataset derived results are published in:

Manuscript title: C − H Insertion in Dirhodium Tetracarboxylate-Catalyzed Reactions despite Dynamical Tendencies toward Fragmentation: Implications for Reaction Efficiency and Catalyst Design

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.2c07681

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:

Manuscript title: Differences in solvation thermodynamics of oxygenates at Pt/Al2O3 perimeter versus Pt(111) terrace sites

RSSH_RSNO DOI: 10.19061/iochem-bd-6-130

No other publication derived

Ru_CD DOI: 10.19061/iochem-bd-6-157

No other publication derived

Ru_cyclopropanol

No other publication derived

Ru_Keppler_versus_NAMI DOI: 10.19061/iochem-bd-6-171

No other publication derived

SCO_Fe_III_Benchmarking DOI: 10.19061/iochem-bd-6-108

No other publication derived

Semibullvalene_from_cycloheptatrienes

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

DOI: 10.1039/c7nr03889e

sifsix-3-zn DOI: 10.19061/iochem-bd-6-180

This dataset derived results are published in:

Manuscript title: Early-Stage Formation of the SIFSIX-3-Zn Metal–Organic Framework: An Automated Computational Study

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.2c03681

silyloxypyrone_5+2

No other publication derived

Sodium_mediated_Ferration

No other publication derived

Stemara-13(14)-en-18-ol_and_Related_Natural_Products DOI: 10.19061/iochem-bd-6-99

No other publication derived

stereochem_Rh_carbenes DOI: 10.19061/iochem-bd-6-94

No other publication derived

Stereodivergent_Zweifel_Olefination DOI: 10.19061/iochem-bd-6-172

No other publication derived

Stereoselectivity_in_actKR_variants DOI: 10.19061/iochem-bd-6-12

This dataset derived results are published in:

Manuscript title: Unpicking the cause of stereoselectivity in actinorhodin ketoreductase variants with atomistic simulations

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

No other publication derived

Styrene_Aziridination_with_Copper_Catalysts DOI: 10.19061/iochem-bd-6-84

No other publication derived

Substituted Ferrocenes DOI: 10.19061/iochem-bd-6-39

Supporting Information for paper "Benchmarking DFT Calculations of 1H and 13C Chemical Shifts in Monosubstituted Ferrocenes"

This dataset derived results are published in:

Manuscript title: Benchmarking DFT Calculations of 1H and 13C Chemical Shifts in Monosubstituted Ferrocenes

Journal: Int. J. Quantum Chem

DOI: 10.1002/qua.26456

Sulfonylureas DOI: 10.19061/iochem-bd-6-170

No other publication derived

Supramolecular Coronation of Platinum(II) Complexes by Macrocycles: Structure, Relativistic Density Functional Theory Calculations, and Biological Effects DOI: 10.19061/iochem-bd-6-98

This dataset derived results are published in:

Manuscript title: Supramolecular Coronation of Platinum(II) Complexes by Macrocycles: Structure, Relativistic Density Functional Theory Calculations, and Biological Effects

Journal: Inorg. Chem.