Lista de obras - Amir Karton - Dominio Público Uruguay

A Coordination Controlled Aryl-Halide Oxidative Addition to Platinum

article

A computational chemist's guide to accurate thermochemistry for organic molecules

article

A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde

artículo científico publicado en 2018

A simple DFT-based diagnostic for nondynamical correlation

article by Uma R. Fogueri et al published 5 December 2012 in Theoretical Chemistry Accounts

Accurate Thermochemical and Kinetic Stabilities of C84 Isomers

artículo científico publicado en 2018

Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

artículo científico publicado en 2013

Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies

artículo científico publicado en 2015

An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase

artículo científico publicado en 2017

Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions

artículo científico publicado en 2012

Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures

artículo científico publicado en 2020

Atomization energies of the carbon clusters C n (n = 2−10) revisited by means of W4 theory as well as density functional, Gn, and CBS methods

Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures

artículo científico publicado en 2016

Basis set convergence of explicitly correlated double-hybrid density functional theory calculations

article

Basis set convergence of post-CCSD contributions to molecular atomization energies

artículo científico publicado en 2007

Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods

artículo científico publicado en 2015

Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule

article

Benchmark study of DFT functionals for late-transition-metal reactions

artículo científico publicado en 2006

Benchmark thermochemistry of the C(n)H(2n+2) alkane isomers (n = 2-8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria.

artículo científico publicado en 2009

Bioinspired graphene membrane with temperature tunable channels for water gating and molecular separation

artículo científico publicado en 2017

Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds

artículo científico publicado en 2018

Borane-Lewis Base Complexes as Homolytic Hydrogen Atom Donors

artículo científico publicado en 2010

Carnosine and Carcinine Derivatives Rapidly React with Hypochlorous Acid to Form Chloramines and Dichloramines

artículo científico publicado en 2019

Catalysis by Pure Graphene-From Supporting Actor to Protagonist through Shape Complementarity

scientific article published on 22 August 2019

Chemically induced repair, adhesion, and recycling of polymers made by inverse vulcanization

scientific article published on 15 May 2020

Co-Crystallization of Sym-Triiodo-Trifluorobenzene with Bipyridyl Donors: Consistent Formation of Two Instead of Anticipated Three N···I Halogen Bonds

article published in 2007

Comment on "Revised electron affinity of SF6 from kinetic data" [J. Chem. Phys. 136, 121102 (2012)].

artículo científico publicado en 2012

Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]

article

Computational design of bio-inspired carnosine-based HOBr antioxidants

artículo científico publicado en 2017

Computational design of effective, bioinspired HOCl antioxidants: the role of intramolecular Cl+ and H+ shifts

artículo científico publicado en 2012

Computational insights for the hydride transfer and distinctive roles of key residues in cholesterol oxidase

artículo científico publicado en 2017

Computational investigation into the gas-phase ozonolysis of the conjugated monoterpene α-phellandrene

artículo científico publicado en 2016

Covalency and Ionicity Do Not Oppose Each Other-Relationship Between Si-O Bond Character and Basicity of Siloxanes

artículo científico publicado en 2018

Cover Image

artículo científico publicado en 2021

Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MPn, and SCS-MPn Procedures-A Caveat

artículo científico publicado en 2012

Directing Aryl−I versus Aryl−Br Bond Activation by Nickel via a Ring Walking Process

artículo científico publicado en 2008

Double-Hybrid Functionals for Thermochemical Kinetics

artículo científico publicado en 2007

Economical post-CCSD(T) computational thermochemistry protocol and applications to some aromatic compounds

artículo científico publicado en 2009

Effect of substituents on the preferred modes of one-electron reductive cleavage of N-Cl and N-Br bonds

scientific article published on 03 January 2013

Effect of substituents on the strength of N-X (X = H, F, and Cl) bond dissociation energies: a high-level quantum chemical study

artículo científico publicado en 2011

Effective basis set extrapolations for CCSDT, CCSDT(Q), and CCSDTQ correlation energies

artículo científico publicado en 2020

Elemental Substitution of Two-Dimensional Transition Metal Dichalcogenides (MoSe2 and MoTe2): Implications for Enhanced Gas Sensing

scientific article published on 11 October 2019

Energetic and spectroscopic properties of the low-lying C7H2 isomers: a high-level ab initio perspective.

artículo científico publicado en 2017

Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures

artículo científico publicado en 2021

Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures

artículo científico publicado en 2013

Explicitly correlated Wn theory: W1-F12 and W2-F12

artículo científico publicado en 2012

Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?

article published in 2012

From High-Energy CH Isomers with A Planar Tetracoordinate Carbon Atom to An Experimentally Known Carbene

artículo científico publicado en 2018

G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon

scientific article published on 09 July 2019

Geometries, interaction energies and complexation free energies of 18-crown-6 with neutral molecules

Graphene‐induced planarization of cyclooctatetraene derivatives

artículo científico publicado en 2021

Graphitic carbon nitride nano sheets functionalized with selected transition metal dopants: an efficient way to store CO

artículo científico publicado en 2018

Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite Procedures

artículo científico publicado en 2012

Heats of Formation of Beryllium, Boron, Aluminum, and Silicon Re-examined by Means of W4 Theory

artículo científico publicado en 2007

Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures

artículo científico publicado en 2016

Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories

article

Heterologous biosynthesis of elsinochrome A sheds light on the formation of the photosensitive perylenequinone system ⬇️

scientific article published on 22 November 2018

High-resolution structures of cholesterol oxidase in the reduced state provide insights into redox stabilization

artículo científico publicado en 2014

Highly Accurate CCSDT(Q)/CBS Reaction Barrier Heights for a Diverse Set of Transition Structures: Basis Set Convergence and Cost-Effective Approaches for Estimating Post-CCSD(T) Contributions

artículo científico publicado en 2019

Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermoche

artículo científico publicado en 2008

How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder.

artículo científico publicado en 2016

Investigation of an Unusual Crystal Habit of Hydrochlorothiazide Reveals Large Polar Enantiopure Domains and a Possible Crystal Nucleation Mechanism

artículo científico publicado en 2019

Kinetics and Thermodynamics of Reactions Involving Criegee Intermediates: An Assessment of Density Functional Theory and Ab Initio Methods Through Comparison with CCSDT(Q)/CBS Data

scientific article published on 21 November 2019

MVO-10: A Gas-Phase Oxide Benchmark for Localization/Delocalization in Mixed-Valence Systems

artículo científico publicado en 2018

Manganese-Catalyzed Hydroboration of Terminal Olefins and Metal-Dependent Selectivity in Internal Olefin Isomerization-Hydroboration

artículo científico publicado en 2020

NLO Properties of Metallabenzene-Based Chromophores: A Time-Dependent Density Functional Study

artículo científico publicado en 2005

O(3P) + CO2 collisions at hyperthermal energies: dynamics of nonreactive scattering, oxygen isotope exchange, and oxygen-atom abstraction

artículo científico publicado en 2011

Parapheromones for Thynnine Wasps.

artículo científico publicado en 2015

Performance of DFT for C60 Isomerization Energies: A Noticeable Exception to Jacob's Ladder

scientific article published on 21 December 2018

Performance of W4 theory for spectroscopic constants and electrical properties of small molecules

artículo científico publicado en 2010

Performance of ab initio and density functional methods for conformational equilibria of C(n)H(2n+2) alkane isomers (n = 4-8).

artículo científico publicado en 2009

Platinum stilbazoles: ring-walking coupled with aryl-halide bond activation.

artículo científico publicado en 2005

Post-CCSD(T) ab initio thermochemistry of halogen oxides and related hydrides XOX, XOOX, HOX, XOn, and HXOn (X = F, Cl), and evaluation of DFT methods for these systems.

artículo científico publicado en 2009

Post-CCSD(T) contributions to total atomization energies in multireference systems

artículo científico publicado en 2018

Proton enhanced dynamic battery chemistry for aprotic lithium-oxygen batteries.

scientific article published on 06 February 2017

Real-time 2D NMR identification of analytes undergoing continuous chromatographic separation

artículo científico publicado en 2004

Restricted-Open-Shell G4(MP2)-Type Procedures

artículo científico publicado en 2016

Selective sp3C−H Activation of Ketones at the β Position by Ir(I). Origin of Regioselectivity and Water Effect

artículo científico publicado en 2006

Stable room-temperature molecular negative differential resistance based on molecule-electrode interface chemistry.

artículo científico publicado en 2004

Structure-Activity Studies of Semiochemicals from the Spider Orchid Caladenia plicata for Sexual Deception

artículo científico publicado en 2018

Tailoring the capability of carbon nitride (C3N) nanosheets toward hydrogen storage upon light transition metal decoration

artículo científico publicado en 2018

The lowest singlet-triplet excitation energy of BN: A converged coupled cluster perspective

artículo científico publicado en 2006

The melatonin conformer space: benchmark and assessment of wave function and DFT methods for a paradigmatic biological and pharmacological molecule.

artículo científico publicado en 2013

Theoretical Studies of SiC4H2 Isomers Delineate Three Low-Lying Silylidenes Are Missing in the Laboratory

artículo científico publicado en 2020

Theoretical Studies of Two Key Low-Lying Carbenes of C5H2 Missing in the Laboratory

scientific article published on 17 July 2019

Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic-type reactions

artículo científico publicado en 2020

To bridge or not to bridge: The role of sulfuric acid in the Beckmann rearrangement

artículo científico publicado en 2016

Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?

artículo científico publicado en 2016

Tribute to Leo Radom

scientific article published on 01 December 2019

W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions

artículo científico publicado en 2006

W4 thermochemistry of P2 and P4. Is the CODATA heat of formation of the phosphorus atom correct?

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

artículo científico publicado en 2011

W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods.

artículo científico publicado en 2017

[Al2O4](-), a Benchmark Gas-Phase Class II Mixed-Valence Radical Anion for the Evaluation of Quantum-Chemical Methods

artículo científico publicado en 2016

α-Hydrogen Abstraction by •OH and •SH Radicals from Amino Acids and Their Peptide Derivatives

artículo científico publicado en 2016

Lista de obras de Amir Karton

A Coordination Controlled Aryl-Halide Oxidative Addition to Platinum

A computational chemist's guide to accurate thermochemistry for organic molecules

A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde

A simple DFT-based diagnostic for nondynamical correlation

Accurate Thermochemical and Kinetic Stabilities of C84 Isomers

Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies

An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase

Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions

Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures

Atomization energies of the carbon clusters C n (n = 2−10) revisited by means of W4 theory as well as density functional, Gn, and CBS methods

Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures

Basis set convergence of explicitly correlated double-hybrid density functional theory calculations

Basis set convergence of post-CCSD contributions to molecular atomization energies

Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods

Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule

Benchmark study of DFT functionals for late-transition-metal reactions

Benchmark thermochemistry of the C(n)H(2n+2) alkane isomers (n = 2-8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria.

Bioinspired graphene membrane with temperature tunable channels for water gating and molecular separation

Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds

Borane-Lewis Base Complexes as Homolytic Hydrogen Atom Donors

Carnosine and Carcinine Derivatives Rapidly React with Hypochlorous Acid to Form Chloramines and Dichloramines

Catalysis by Pure Graphene-From Supporting Actor to Protagonist through Shape Complementarity

Chemically induced repair, adhesion, and recycling of polymers made by inverse vulcanization

Co-Crystallization of Sym-Triiodo-Trifluorobenzene with Bipyridyl Donors: Consistent Formation of Two Instead of Anticipated Three N···I Halogen Bonds

Comment on "Revised electron affinity of SF6 from kinetic data" [J. Chem. Phys. 136, 121102 (2012)].

Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]

Computational design of bio-inspired carnosine-based HOBr antioxidants

Computational design of effective, bioinspired HOCl antioxidants: the role of intramolecular Cl+ and H+ shifts

Computational insights for the hydride transfer and distinctive roles of key residues in cholesterol oxidase

Computational investigation into the gas-phase ozonolysis of the conjugated monoterpene α-phellandrene

Covalency and Ionicity Do Not Oppose Each Other-Relationship Between Si-O Bond Character and Basicity of Siloxanes

Cover Image

Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MPn, and SCS-MPn Procedures-A Caveat

Directing Aryl−I versus Aryl−Br Bond Activation by Nickel via a Ring Walking Process

Double-Hybrid Functionals for Thermochemical Kinetics

Economical post-CCSD(T) computational thermochemistry protocol and applications to some aromatic compounds

Effect of substituents on the preferred modes of one-electron reductive cleavage of N-Cl and N-Br bonds

Effect of substituents on the strength of N-X (X = H, F, and Cl) bond dissociation energies: a high-level quantum chemical study

Effective basis set extrapolations for CCSDT, CCSDT(Q), and CCSDTQ correlation energies

Elemental Substitution of Two-Dimensional Transition Metal Dichalcogenides (MoSe2 and MoTe2): Implications for Enhanced Gas Sensing

Energetic and spectroscopic properties of the low-lying C7H2 isomers: a high-level ab initio perspective.

Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures

Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures

Explicitly correlated Wn theory: W1-F12 and W2-F12

Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?

From High-Energy CH Isomers with A Planar Tetracoordinate Carbon Atom to An Experimentally Known Carbene

G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon

Geometries, interaction energies and complexation free energies of 18-crown-6 with neutral molecules

Graphene‐induced planarization of cyclooctatetraene derivatives

Graphitic carbon nitride nano sheets functionalized with selected transition metal dopants: an efficient way to store CO

Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite Procedures

Heats of Formation of Beryllium, Boron, Aluminum, and Silicon Re-examined by Means of W4 Theory

Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures

Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories

Heterologous biosynthesis of elsinochrome A sheds light on the formation of the photosensitive perylenequinone system ⬇️

High-resolution structures of cholesterol oxidase in the reduced state provide insights into redox stabilization

Highly Accurate CCSDT(Q)/CBS Reaction Barrier Heights for a Diverse Set of Transition Structures: Basis Set Convergence and Cost-Effective Approaches for Estimating Post-CCSD(T) Contributions

Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermoche

How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder.

Investigation of an Unusual Crystal Habit of Hydrochlorothiazide Reveals Large Polar Enantiopure Domains and a Possible Crystal Nucleation Mechanism

Kinetics and Thermodynamics of Reactions Involving Criegee Intermediates: An Assessment of Density Functional Theory and Ab Initio Methods Through Comparison with CCSDT(Q)/CBS Data

MVO-10: A Gas-Phase Oxide Benchmark for Localization/Delocalization in Mixed-Valence Systems

Manganese-Catalyzed Hydroboration of Terminal Olefins and Metal-Dependent Selectivity in Internal Olefin Isomerization-Hydroboration

NLO Properties of Metallabenzene-Based Chromophores: A Time-Dependent Density Functional Study

O(3P) + CO2 collisions at hyperthermal energies: dynamics of nonreactive scattering, oxygen isotope exchange, and oxygen-atom abstraction

Parapheromones for Thynnine Wasps.

Performance of DFT for C60 Isomerization Energies: A Noticeable Exception to Jacob's Ladder

Performance of W4 theory for spectroscopic constants and electrical properties of small molecules

Performance of ab initio and density functional methods for conformational equilibria of C(n)H(2n+2) alkane isomers (n = 4-8).

Platinum stilbazoles: ring-walking coupled with aryl-halide bond activation.

Post-CCSD(T) ab initio thermochemistry of halogen oxides and related hydrides XOX, XOOX, HOX, XOn, and HXOn (X = F, Cl), and evaluation of DFT methods for these systems.

Post-CCSD(T) contributions to total atomization energies in multireference systems

Proton enhanced dynamic battery chemistry for aprotic lithium-oxygen batteries.

Real-time 2D NMR identification of analytes undergoing continuous chromatographic separation

Restricted-Open-Shell G4(MP2)-Type Procedures

Selective sp3C−H Activation of Ketones at the β Position by Ir(I). Origin of Regioselectivity and Water Effect

Stable room-temperature molecular negative differential resistance based on molecule-electrode interface chemistry.

Structure-Activity Studies of Semiochemicals from the Spider Orchid Caladenia plicata for Sexual Deception