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Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: development of the molecular mechanics-based program ACE and application to asymmetric epoxidation reactions.Transition-state charge stabilization through multiple non-covalent interactions in the guanidinium-catalyzed enantioselective Claisen rearrangementModular solid-phase synthesis, catalytic application and efficient recycling of supported phosphine-phosphite ligand libraries.Mechanistic studies on Au(I)-catalyzed [3,3]-sigmatropic rearrangements using cyclopropane probes.Computational Modeling of Human Paraoxonase 1: Preparation of Protein Models, Binding Studies, and Mechanistic Insights.Accurate reaction enthalpies and sources of error in DFT thermochemistry for aldol, Mannich, and alpha-aminoxylation reactions.A computational triage approach to the synthesis of novel difluorocyclopentenes and fluorinated cycloheptadienes using thermal rearrangements.Multidimensional steric parameters in the analysis of asymmetric catalytic reactions.Asymmetric ion-pairing catalysis.Experiment and computation: a combined approach to study the reactivity of palladium complexes in oxidation states 0 to IV.Computing organic stereoselectivity - from concepts to quantitative calculations and predictions.A conserved lysine in beta-lactam synthetase assists ring cyclization: Implications for clavam and carbapenem biosynthesis.The contribution of computational studies to organometallic catalysis: descriptors, mechanisms and models.The origin of the ligand-controlled regioselectivity in Rh-catalyzed [(2 + 2) + 2] carbocyclizations: steric vs. stereoelectronic effects.Quantum Molecular Interaction Field Models of Substrate Enantioselection in Asymmetric Processes.Brønsted acid catalyzed Morita-Baylis-Hillman reaction: a new mechanistic view for thioureas revealed by ESI-MS(/MS) monitoring and DFT calculations.Theoretical mechanism studies on the competitive CO-induced N-N bond cleavage of N2O with N-O bond cleavage mediated by (η5-C5Me5)Mo[N((i)Pr)C(Me)N((i)Pr)](CO)2.Origin of the superior performance of (thio)squaramides over (thio)ureas in organocatalysis.Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods.Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method.The performance of methallyl nickel complexes and boron adducts in the catalytic activation of ethylene: a conceptual DFT perspective.The many roles of quantum chemical predictions in synthetic organic chemistry.A one-pot route to thioamides discovered by gas-phase studies: palladium-mediated CO2 extrusion followed by insertion of isothiocyanates.Cooperativity of axial and centre chirality in the biaryl disulfoxide/Rh(i)-catalysed asymmetric 1,4-addition of arylboronic aids to 2-cyclohexenone: a DFT study.Stacking and Electrostatic Interactions Drive the Stereoselectivity of Silylium-Ion Asymmetric Counteranion-Directed Catalysis.Automated Quantum Mechanical Predictions of Enantioselectivity in a Rhodium-Catalyzed Asymmetric Hydrogenation.Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis.Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces.molSimplify: A toolkit for automating discovery in inorganic chemistry.Mechanistic Understanding of the Divergent Cyclizations of o-Alkynylbenzaldehyde Acetals and Thioacetals Catalyzed by Metal Halides.Efficient prediction of reaction paths through molecular graph and reaction network analysis.Computational prediction of cyclometalated Ir(III), Rh(III) and Co(III) amido complexes to capture up to three CO2 molecules.Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction.Multiple reaction pathways operating in the mechanism of vinylogous Mannich-type reaction activated by a water molecule.Predictive and mechanistic multivariate linear regression models for reaction development.Computational design of high-performance ligand for enantioselective Markovnikov hydroboration of aliphatic terminal alkenes.Stereoselectivity through a network of non-classical CH weak interactions: a prospective study of a bicyclic organocatalytic scaffoldAccessing the free energy profile of a ring closure in a proline-catalyzed reaction using a reactive force fieldRigorous Conformational Analysis of Pyrrolidine Enamines with Relevance to OrganocatalysisImproving catalyst activity in secondary amine catalysed transformations
P2860
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P2860
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on September 2008
@en
vedecký článok
@sk
vetenskaplig artikel
@sv
videnskabelig artikel
@da
vědecký článek
@cs
name
Computational prediction of small-molecule catalysts.
@en
Computational prediction of small-molecule catalysts.
@nl
type
label
Computational prediction of small-molecule catalysts.
@en
Computational prediction of small-molecule catalysts.
@nl
prefLabel
Computational prediction of small-molecule catalysts.
@en
Computational prediction of small-molecule catalysts.
@nl
P2860
P356
P1433
P1476
Computational prediction of small-molecule catalysts.
@en
P2093
Paul Ha-Yeon Cheong
P2860
P2888
P304
P356
10.1038/NATURE07368
P407
P577
2008-09-01T00:00:00Z
P5875
P6179
1011439856