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Institute of Chemical Research of Catalonia
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Maseras Research Group
ACS_Catalysis_10_1021_acscatal_0c02514
A Domino Process towards Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative Csp3-Csp3 Bond Formation
Alcane_Activation_by_AgTpx-CR1R2
Allene Functionalization
AuOxAd
Calculation of reaction Free Energies in Solution: A comparison of Current Approaches
Casiopeinas_small_protein
Catalytic Nitrene Transfer To Alkynes: A Novel and Versatile Route for the Synthesis of Sulfinamides and iso-Thiazoles
Catalytic Scaffold-Hopping of Macrocycles via Photoinduced Ring
C-H_activation_and_isomerization_
Charge-controlled activation of arenes
CO2-photoactivation_EBE-EQE
Cobalt-Catalyzed_Reductive_Addition_of_Glycosyl_C-Aldehydes
Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems
Computationally-guided design of a readily assembled phosphite-thioether ligand for a broad range of Pd-catalyzed asymmetric allylic substitutions
Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes
Cooperative_Asymmetric_Propargylation
Copper catalyzed borylative ring closing C-C coupling toward spiro- and dispiroheterocycles
Copper-catalyzed Reduction of Nitriles using Ammonia Borane under Mechanochemical Conditions
Copper-Mediated Reduction of Azides under Seemingly Oxidising Conditions: Catalytic and Computational Studies
Copper_organic_electrosynthesis
CoppySCF3
Cu-ADAP_Indole
Cu_Pd_Allyl-Allyl_Coupling
Cyclobutene vs. 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture
Decarboxylative_Functionalization
descriptors/neutral_molecules
descriptors/radical_molecules
DFT characterization of the mechanism for Staudinger/Aza-Wittig tandem organocatalysis
Diastereodivergent_Enantioselective_8+2_Annulation
Direct_construction_of_aryl_amide_N-glycosides
DNA_Schiff_Base_Cu-Complexes
Electroreductive_Cleavage_of_C(sp3)–N_Bonds_
Elucidating the Mechanism of Aryl Aminations Mediated by NHC- Supported Nickel Complexes: Evidence for a Non-radical Ni(0)/Ni(II) Pathway
Enantioselective Synthesis of 3-Heterosubstituted-2-amino-1-olsby Sequential Metal-free Diene Aziridination/Kinetic Resolution
Enantioselective Synthesis of Aminodiols by Sequential Rh-Catalysed Oxyamination/Kinetic Resolution. Expanding the Substrate Scope of Amidine-Based Catalysis
EnT-Marcus-alkene-isom
GARLEEK: Adding an Extra Flavor to ONIOM
H2O_splitting_Cu_catalyzed
Halide Abstraction Competes with Oxidative Addition in the Reactions of Aryl Halides with [Ni(PMe
n
Ph
(3-n)
)
4
]
Hexafluoroisopropanol(HFIP)-selective_intramolecular_synthesis_of_heterocycles_by_single electron transfer
HFIP-Promoted_Desaturation_of_Carbonyls
Insertion_of_O2_to_a_PtII-Me_bond
Introducing the Catalytic Amination of Silanes via Nitrene Insertion
La@C60_Gd@C60
_Light-Driven_Difunctionalization
Measuring the relative reactivity of the carbon-hydrogen bonds of alkanes as nucleophiles
Mechanism of Nickel-Photocatalyzed C(sp3)−H Cross-Coupling
Mechanistic Studies on the Gold-Catalyzed Direct Arene C-H Bond Functionalization by Carbene Insertion: the Coinage Metal Effect
Mechanistic study of Cu Catalyzed Propargylic Substitution
Mechanistic study on the asymmetric synthesis of the Wieland-Miescher ketone and analogs
Mechanochemical Rate Enhancement
Michael_addition_vs_Diels_Alder
MT-to-WO_Cu-cat
n1-H2_HiddenDescriptors
New_Vistas_in_Transmetalation_with_Discrete_AgCF3_Species
N_F_bond_activation
NF-DT
NHC_HiddenDescriptors
Ni_alkyl_ligands
Ni_dppf_alkyl
Ni_dppf_alkyl_solv_opt
Ni-Photocatalyst_Indoline_Synthesis
O2activationFe2017
O2_insert
O2_insert
Octaimine_Supramolecular_Nanocages
Overcharge_protector
OxidativeAddition
Palladium-Catalyzed Aerobic Homocoupling of Alkynes: Full Mechanistic Characterization of a More Complex Oxidase-type Behavior
Pd-Catalyzed Stereospecific Glycosyl Cross-Coupling of Reversed Anomeric Stannanes for Modular Synthesis of Nonclassical C-Glycosides
Pd_NHC_CH_act
Pd_NHC_CH_act_Conf_Oct2023
Pd_NHC_C-H_Activation
profileS
Redefining the Mechanistic Scenario of Carbon–Sulfur Nucleophilic Coupling via High-Valent Cp*Co(IV) Species
Reduction Rate of 1-Phenylphospholane 1-Oxide Enhanced by Silanol Byproducts: Comprehensive DFT study and Kinetic Modeling Linked to Reagent Design
Reductive_Cross-Coupling_Enabled_by_a_Ni0-Ni1_Cycle
Rh-Carbynoid
Rh-Catalyzed_Atroposelective_Single-Carbon_Insertion_
Rh-Catalyzed_Atroposelective_Single-Carbon_Insertion_
Ring-closing metathesis
Ru_homocoupling_iochemAccelerated Ru‐Cu trinuclear cooperative C‐H bond functionalization of carbazoles: a kinetic and computational investigation
Ru-polymer-surface
SCN-Fetpena
Searching for Hidden Descriptors in the Metal−Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results
Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario
sn2app_HiddenDescriptors
sn2_HiddenDescriptors
SN2_Vs_CHAA
sp_def2_tzvp
sp_def2_tzvp
Stereoselective and Versatile Preparation of Tri- and Tetra- Substituted Allylic Amine Scaffolds under Mild Conditions
Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides
Sun_Collab_
test
The Acetate Proton Shuttle between Mutually Trans Ligands
The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction
The non-innocent role of the halide ligand in the copper-catalyzed olefin aziridination reaction
TpBr3Cu_NTs_enyenes
Triad-ate-type-complexes
Trichloromethylation_of_acylpyridines
Two Copper-Carbenes from One Diazo Compound
Understanding_ball_milling_mechanochemical_processes_
VOSO4_Photocatalysis
Wittig_vs_Epoxidation_reaction
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Author
151
de Orbe, M. Elena
63
Fernández, Víctor
54
Besora, Maria
32
Fondevila, Adiran J. De Aguirre
24
Funes-Ardoiz, Ignacio
24
Kuniyil, Rositha
12
Pérez-Soto, Raúl
4
Morán, Lucía
Subject
88
Homogeneous catalysis
79
Reaction mechanisms
74
Enantioselectivity
52
Asymmetric catalysis
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Photocatalysis
46
Density functional calculations
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Electronic structure
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Water splitting
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Iodine
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Copper
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Program name
364
Gaussian
Calculation type
174
Geometry optimization Minimum
119
Geometry optimization TS
69
Single point Structure
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Single point Minimum
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Single point TS
Method
151
RM06
73
RB97D
30
RM062X
26
UB3LYP
24
RB3LYP
22
ONIOM
22
UFF
20
RwB97XD
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wB97XD
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