about
Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process.CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rhn clusters.A potential with low point charges for pure siliceous zeolites.Peptide synthesis in aqueous environments: the role of extreme conditions on peptide bond formation and peptide hydrolysis.Ammonia-borane dehydrogenation by means of an unexpected pentacoordinate boron species: insights from density functional and molecular dynamics studies.Insights into the Mechanism and Kinetics of Thermo-Oxidative Degradation of HFPE High Performance Polymer.Peptide synthesis in aqueous environments: the role of extreme conditions and pyrite mineral surfaces on formation and hydrolysis of peptides.Peptide synthesis in aqueous environments: the role of extreme conditions on amino acid activation.Influence of extreme thermodynamic conditions and pyrite surfaces on peptide synthesis in aqueous media.Unearthing the mechanism of prebiotic nitrile bond reduction in hydrogen cyanide through a curious association of two molecular radical anions.Soft-Sphere Continuum Solvation in Electronic-Structure Calculations.Mechanism of acyl-enzyme complex formation from the Henry-Michaelis complex of class C β-lactamases with β-lactam antibiotics.Excited state relaxation dynamics of model green fluorescent protein chromophore analogs: evidence for cis-trans isomerism.Constrained spin-density dynamics of an iron-sulfur complex: ferredoxin cofactor.Mechanism and Kinetics of Aztreonam Hydrolysis Catalyzed by Class-C β-Lactamase: A Temperature-Accelerated Sliced Sampling Study.Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics.Deacylation Mechanism and Kinetics of Acyl-Enzyme Complex of Class C β-Lactamase and Cephalothin.Hydrolysis of cephalexin and meropenem by New Delhi metallo-β-lactamase: the substrate protonation mechanism is drug dependent.Enhanced sampling and free energy calculations with hybrid functionals and plane waves for chemical reactionsThe iron–sulfur core in Rieske proteins is not symmetricToward an understanding of the formation of vanadia-titania catalysts.Molecular dynamics implementation in MSINDO: study of silicon clustersMolecular dynamics investigation of oxygen vacancy diffusion in rutileTwist does a twist to the reactivity: stoichiometric and catalytic oxidations with twisted tetramethyl-IBXMolecular dynamics study of the thermal entropy in mixed zinc chalcogenidesCharge localization dynamics induced by oxygen vacancies on the TiO₂(110) surfaceMethanol synthesis on ZnO(0001). III. Free energy landscapes, reaction pathways, and mechanistic insightsLigand exchanges and hydroxypalladation reactions of the Wacker process in aqueous solution at high Cl⁻ concentrationAggregation-induced chemical reactions: acid dissociation in growing water clustersThermodynamic and kinetic stabilities of active site protonation states of class C β-lactamaseRevealing the magnetostructural dynamics of [2Fe-2S] ferredoxins from reduced-dimensionality analysis of antiferromagnetic exchange coupling fluctuationsEnhancing the reaction rates of Morita-Baylis-Hillman reaction in heterocyclic aldehydes by substitutionsHigh proton conductivity by a metal-organic framework incorporating Zn8O clusters with aligned imidazolium groups decorating the channelsHydroxypalladation precedes the rate-determining step in the Wacker oxidation of etheneMagnetostructural Dynamics from Hubbard-U Corrected Spin-Projection: [2Fe-2S] Complex in FerredoxinMagnetostructural Dynamics with the Extended Broken Symmetry Formalism: Antiferromagnetic [2Fe-2S] ComplexesInteraction potential models for bulk ZnS, ZnS nanoparticle, and ZnS nanoparticle-PMMA from first-principlesCan the Absence of Isotope Scrambling in the Wacker Oxidation of Allyl Alcohol Disprove Outer Sphere Hydroxypalladation?Molecular insights into avibactam mediated class C β-lactamase inhibition: competition between reverse acylation and hydrolysis through desulfationSpeeding-up ab initio molecular dynamics with hybrid functionals using adaptively compressed exchange operator based multiple timestepping
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description
investigador
@es
researcher
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wetenschapper
@nl
name
Nisanth N Nair
@en
Nisanth N Nair
@nl
type
label
Nisanth N Nair
@en
Nisanth N Nair
@nl
prefLabel
Nisanth N Nair
@en
Nisanth N Nair
@nl
P2456
P31
P496
0000-0001-8650-8873