Lista de obras - Bun Chan - Dominio Público Uruguay

A Benchmark Ab Initio and DFT Study of the Structure and Binding of Methane in the σ-Alkane Complex CpRe(CO)2(CH4).

artículo científico publicado en 2013

A Palladium-Catalyzed Multicascade Reaction: Facile Low-Temperature Hydrogenolysis of Activated Nitriles and Related Functional Groups

A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes

artículo científico publicado en 2019

A cofacial metal–organic framework based photocathode for carbon dioxide reduction

artículo científico publicado en 2021

A polar effects controlled enantioselective 1,2-chlorine atom migration via a chlorine-bridged radical intermediate

artículo científico publicado en 2002

Accelerated Protein Synthesis via One-Pot Ligation-Deselenization Chemistry

Accurate Computation of Cohesive Energies for Small to Medium-Sized Gold Clusters

artículo científico publicado en 2013

Accurate Thermochemical and Kinetic Stabilities of C84 Isomers.

artículo científico publicado en 2018

Accurate Thermochemistry for Main-Group Elements up to Xenon with the W<i>n</i>-P34 Series of Composite Methods

artículo científico publicado en 2021

An ONIOM investigation of the effect of conformation on bond dissociation energies in peptides

scientific article published on 19 November 2018

Approaches for obtaining accurate rate constants for hydrogen abstraction by a chlorine atom

artículo científico publicado en 2012

Aqueous-Phase Conformations of Lactose, Maltose, and Sucrose and the Assessment of Low-Cost DFT Methods with the DSCONF Set of Conformers for the Three Disaccharides

artículo científico publicado en 2020

Assessment of DFT Methods for Transition Metals with the TMC151 Compilation of Data Sets and Comparison with Accuracies for Main-Group Chemistry

artículo científico publicado en 2019

BDE261: a comprehensive set of high-level theoretical bond dissociation enthalpies

artículo científico publicado en 2012

Barriometry - an enhanced database of accurate barrier heights for gas-phase reactions

artículo científico publicado en 2018

Base-catalyzed hydrogenation: rationalizing the effects of catalyst and substrate structures and solvation

artículo científico publicado en 2005

Beyond the Halogen Bond: Examining the Limits of Extended Polybromide Networks through Quantum-Chemical Investigations

scientific article published on 04 February 2016

Bio-inspired transition metal-organic hydride conjugates for catalysis of transfer hydrogenation: experiment and theory

scientific article published on 12 December 2014

Bromozincate ionic liquids in the Knoevenagel condensation reaction

artículo científico publicado en 2018

Chemoselective peptide ligation-desulfurization at aspartate

artículo científico publicado en 2013

Comment on the ionization energy of B2F4

artículo científico publicado en 2012

Construction of Challenging Proline-Proline Junctions via Diselenide-Selenoester Ligation Chemistry

scientific article published in 2018

Construction of Challenging Proline–Proline Junctions via Diselenide–Selenoester Ligation Chemistry

artículo científico publicado en 2018

Controlling charge separation in a novel donor–acceptor metal–organic framework via redox modulation

article

Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals

artículo científico publicado en 2020

Correlation functional in screened-exchange density functional theory procedures.

artículo científico publicado en 2017

Design of effective zeolite catalysts for the complete hydrogenation of CO2

artículo científico publicado en 2006

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

Effect of Hydrogen Bonding and Partial Deprotonation on the Oxidation of Peptides

artículo científico publicado en 2018

Effect of protonation state and interposed connector groups on bond dissociation enthalpies of alcohols and related systems

artículo científico publicado en 2014

Electronic, optical, and computational studies of a redox-active napthalenediimide-based coordination polymer

artículo científico publicado en 2013

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

artículo científico publicado en 2013

Excitation energies expressed as orbital energies of Kohn-Sham density functional theory with long-range corrected functionals

scientific article published on 28 February 2020

Experimental and computational studies of a multi-electron donor-acceptor ligand containing the thiazolo[5,4-d]thiazole core and its incorporation into a metal-organic framework

artículo científico publicado en 2014

Factors influencing the formation of polybromide monoanions in solutions of ionic liquid bromide salts

artículo científico publicado en 2016

Formulation of Small Test Sets Using Large Test Sets for Efficient Assessment of Quantum Chemistry Methods

artículo científico publicado en 2018

Frequency Scale Factors for Some Double-Hybrid Density Functional Theory Procedures: Accurate Thermochemical Components for High-Level Composite Protocols

scientific article published on 29 July 2016

From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes

artículo científico publicado en 2016

Fullerene Thermochemical Stability: Accurate Heats of Formation for Small Fullerenes, the Importance of Structural Deformation on Reactivity, and the Special Stability of C60

artículo científico publicado en 2020

G4(MP2)-6X: A Cost-Effective Improvement to G4(MP2)

scientific article published on 08 December 2010

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

G4-SP, G4(MP2)-SP, G4-sc, and G4(MP2)-sc: Modifications to G4 and G4(MP2) for the Treatment of Medium-Sized Radicals

scientific article published on 19 August 2010

Gas-phase infrared spectrum and acidity of the radical cation of 9-methylguanine.

artículo científico publicado en 2013

Gas-phase structure and reactivity of the keto tautomer of the deoxyguanosine radical cation

scientific article published on 01 October 2015

Gas-phase synthesis and reactivity of lithium acetylide ion, Li-C[triple bond]C-

artículo científico publicado en 2010

H and D attachment to naphthalene: spectra and thermochemistry of cold gas-phase 1-C10H9 and 1-C10H8D radicals and cations.

artículo científico publicado en 2015

Halogenated Metal-Organic Framework Glasses and Liquids

scientific article published on 11 February 2020

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

artículo científico publicado en 2012

Heteroatomic deprotonation of substituted methanes and methyl radicals: theoretical insights into structure, stability, and thermochemistry

artículo científico publicado en 2012

Hierarchy of relative bond dissociation enthalpies and their use to efficiently compute accurate absolute bond dissociation enthalpies for C-H, C-C, and C-F bonds

scientific article published on 22 April 2013

How accurate are approximate quantum chemical methods at modelling solute-solvent interactions in solvated clusters?

artículo científico publicado en 2020

Hydrogen abstraction by chlorine atom from amino acids: remarkable influence of polar effects on regioselectivity

artículo científico publicado en 2011

Hydrogen from Formic Acid through Its Selective Disproportionation over Sodium Germanate-A Non-Transition-Metal Catalysis System

artículo científico publicado en 2014

Hydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry.

artículo científico publicado en 2016

Hydrogen-atom abstraction from a model amino acid: dependence on the attacking radical

artículo científico publicado en 2014

Hydrogen-atom attack on phenol and toluene is ortho-directed.

artículo científico publicado en 2016

Hydrogenation of simple aromatic molecules: a computational study of the mechanism

scientific article published on 01 January 2007

Hydrothermal Liquefaction of α-O-4 Aryl Ether Linkages in Lignin

artículo científico publicado en 2020

Impact of Hydrogen Bonding on the Susceptibility of Peptides to Oxidation

artículo científico publicado en 2017

Increasing spin crossover cooperativity in 2D Hofmann-type materials with guest molecule removal

artículo científico publicado en 2018

Interligand Charge-Transfer Interactions in Electroactive Coordination Frameworks Based on N, N'-Dicyanoquinonediimine (DCNQI).

artículo científico publicado en 2018

Lithium monoxide anion: a ground-state triplet with the strongest base to date.

artículo científico publicado en 2008

Low barrier hydrogenolysis of the carbon-heteroatom bond as catalyzed by HAlF(4)

artículo científico publicado en 2009

N-Aryl Groups Are Ubiquitous in Cross-Dehydrogenative Couplings Because They Stabilize Reactive Intermediates

artículo científico publicado en 2017

Obtaining Good Performance With Triple-ζ-Type Basis Sets in Double-Hybrid Density Functional Theory Procedures

artículo científico publicado en 2011

On the Relationship between the Preferred Site of Hydrogen Bonding and Protonation

artículo científico publicado en 2005

On the inclusion of post-MP2 contributions to double-hybrid density functionals.

artículo científico publicado en 2015

Outcome-changing effect of polarity reversal in hydrogen-atom-abstraction reactions

artículo científico publicado en 2015

Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals

artículo científico publicado en 2014

Performance of Gradient-Corrected and Hybrid Density Functional Theory: Role of the Underlying Local Density Approximation and the Gradient Correction

artículo científico publicado en 2012

Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same-spin correlations

Preparation of an ion with the highest calculated proton affinity: ortho-diethynylbenzene dianion

scholarly article

Probing charge transfer characteristics in a donor-acceptor metal-organic framework by Raman spectroelectrochemistry and pressure-dependence studies

article

Proton-Bound Homodimers: How Are the Binding Energies Related to Proton Affinities?

artículo científico publicado en 2007

Proton-bound homodimers involving second-row atoms

article by Bun Chan et al published February 2012 in Theoretical Chemistry Accounts

Rapid Prediction of Ultraviolet-Visible Spectra from Conventional (Non-Time-Dependent) Density Functional Theory Calculations

artículo científico publicado en 2020

Rapid additive-free selenocystine-selenoester peptide ligation

artículo científico publicado en 2015

Reactivities of amino acid derivatives toward hydrogen abstraction by Cl• and OH•

artículo científico publicado en 2012

Reactivity of disulfide bonds is markedly affected by structure and environment: implications for protein modification and stability

artículo científico publicado en 2016

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

artículo científico publicado en 2016

Role of Hydrogen Bonding on the Reactivity of Thiyl Radicals: A Mass Spectrometric and Computational Study Using the Distonic Radical Ion Approach.

artículo científico publicado en 2016

Solvation of the Glycyl Radical

artículo científico publicado en 2018

Spectroscopic, electronic and computational properties of a mixed tetrachalcogenafulvalene and its charge transfer complex

artículo científico publicado en 2018

Structures and thermochemistry of the alkali metal monoxide anions, monoxide radicals, and hydroxides

artículo científico publicado en 2009

Synthesis of (+)-luzofuran and (-)-ancistrofuran.

scientific article published on 22 January 2014

The CUAGAU Set of Coupled-Cluster Reference Data for Small Copper, Silver, and Gold Compounds and Assessment of DFT Methods

scientific article published on 26 June 2019

The electronic, optical and magnetic consequences of delocalization in multifunctional donor–acceptor organic polymers

artículo científico publicado en 2015

The outcome of the oxidations of unusual enediamide motifs is governed by the stabilities of the intermediate iminium ions

artículo científico publicado en 2012

The reHISS Three-Range Exchange Functional with an Optimal Variation of Hartree-Fock and Its Use in the reHISSB-D Density Functional Theory Method

artículo científico publicado en 2018

The spectroelectrochemical behaviour of redox-active manganese salen complexes

artículo científico publicado en 2019

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

artículo científico publicado en 2020

Thiosquaramides: pH switchable anion transporters.

artículo científico publicado en 2014

Through-Space Intervalence Charge Transfer as a Mechanism for Charge Delocalization in Metal–Organic Frameworks

artículo científico publicado en 2018

Toward an Understanding of the Forces Behind Extractive Desulfurization of Fuels with Ionic Liquids

artículo científico publicado en 2019

Toward the complete range separation of non-hybrid exchange-correlation functional.

artículo científico publicado en 2015

Uncatalyzed transfer hydrogenation of quinones and related systems: a theoretical mechanistic study

scientific article published on 23 June 2007

Unification of the W1X and G4(MP2)-6X Composite Protocols

artículo científico publicado en 2017

Unravelling Some of the Key Transformations in the Hydrothermal Liquefaction of Lignin

artículo científico publicado en 2017

Use of Low-Cost Quantum Chemistry Procedures for Geometry Optimization and Vibrational Frequency Calculations: Determination of Frequency Scale Factors and Application to Reactions of Large Systems

artículo científico publicado en 2017

Vertical ionization potential benchmarks from Koopmans prediction of Kohn–Sham theory with long-range corrected (LC) functional*

artículo científico publicado en 2022

W1X-1 and W1X-2: W1-Quality Accuracy with an Order of Magnitude Reduction in Computational Cost

artículo científico publicado en 2012

W2X and W3X-L: Cost-Effective Approximations to W2 and W4 with kJ mol(-1) Accuracy

artículo científico publicado en 2015

W3X: A Cost-Effective Post-CCSD(T) Composite Procedure

artículo científico publicado en 2013

Watson-Crick Base Pair Radical Cation as a Model for Oxidative Damage in DNA.

artículo científico publicado en 2017

What factors determine whether a proton-bound homodimer has a symmetric or an asymmetric hydrogen bond?

Zeolite-catalyzed hydrogenation of carbon dioxide and ethene

scientific article published on 01 July 2008

[Fe(C5Ar5)(CO)2Br] complexes as hydrogenase mimics for the catalytic hydrogen evolution reaction

artículo científico publicado en 2018

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

artículo científico publicado en 2016

σ-Bond initiated generation of aryl radicals from aryl diazonium salts

artículo científico publicado en 2020

Lista de obras de Bun Chan

A Benchmark Ab Initio and DFT Study of the Structure and Binding of Methane in the σ-Alkane Complex CpRe(CO)2(CH4).

A Palladium-Catalyzed Multicascade Reaction: Facile Low-Temperature Hydrogenolysis of Activated Nitriles and Related Functional Groups

A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes

A cofacial metal–organic framework based photocathode for carbon dioxide reduction

A polar effects controlled enantioselective 1,2-chlorine atom migration via a chlorine-bridged radical intermediate

Accelerated Protein Synthesis via One-Pot Ligation-Deselenization Chemistry

Accurate Computation of Cohesive Energies for Small to Medium-Sized Gold Clusters

Accurate Thermochemical and Kinetic Stabilities of C84 Isomers.

Accurate Thermochemistry for Main-Group Elements up to Xenon with the W<i>n</i>-P34 Series of Composite Methods

An ONIOM investigation of the effect of conformation on bond dissociation energies in peptides

Approaches for obtaining accurate rate constants for hydrogen abstraction by a chlorine atom

Aqueous-Phase Conformations of Lactose, Maltose, and Sucrose and the Assessment of Low-Cost DFT Methods with the DSCONF Set of Conformers for the Three Disaccharides

Assessment of DFT Methods for Transition Metals with the TMC151 Compilation of Data Sets and Comparison with Accuracies for Main-Group Chemistry

BDE261: a comprehensive set of high-level theoretical bond dissociation enthalpies

Barriometry - an enhanced database of accurate barrier heights for gas-phase reactions

Base-catalyzed hydrogenation: rationalizing the effects of catalyst and substrate structures and solvation

Beyond the Halogen Bond: Examining the Limits of Extended Polybromide Networks through Quantum-Chemical Investigations

Bio-inspired transition metal-organic hydride conjugates for catalysis of transfer hydrogenation: experiment and theory

Bromozincate ionic liquids in the Knoevenagel condensation reaction

Chemoselective peptide ligation-desulfurization at aspartate

Comment on the ionization energy of B2F4

Construction of Challenging Proline-Proline Junctions via Diselenide-Selenoester Ligation Chemistry

Construction of Challenging Proline–Proline Junctions via Diselenide–Selenoester Ligation Chemistry

Controlling charge separation in a novel donor–acceptor metal–organic framework via redox modulation

Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals

Correlation functional in screened-exchange density functional theory procedures.

Design of effective zeolite catalysts for the complete hydrogenation of CO2

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

Effect of Hydrogen Bonding and Partial Deprotonation on the Oxidation of Peptides

Effect of protonation state and interposed connector groups on bond dissociation enthalpies of alcohols and related systems

Electronic, optical, and computational studies of a redox-active napthalenediimide-based coordination polymer

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

Excitation energies expressed as orbital energies of Kohn-Sham density functional theory with long-range corrected functionals

Experimental and computational studies of a multi-electron donor-acceptor ligand containing the thiazolo[5,4-d]thiazole core and its incorporation into a metal-organic framework

Factors influencing the formation of polybromide monoanions in solutions of ionic liquid bromide salts

Formulation of Small Test Sets Using Large Test Sets for Efficient Assessment of Quantum Chemistry Methods

Frequency Scale Factors for Some Double-Hybrid Density Functional Theory Procedures: Accurate Thermochemical Components for High-Level Composite Protocols

From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes

Fullerene Thermochemical Stability: Accurate Heats of Formation for Small Fullerenes, the Importance of Structural Deformation on Reactivity, and the Special Stability of C60

G4(MP2)-6X: A Cost-Effective Improvement to G4(MP2)

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

G4-SP, G4(MP2)-SP, G4-sc, and G4(MP2)-sc: Modifications to G4 and G4(MP2) for the Treatment of Medium-Sized Radicals

Gas-phase infrared spectrum and acidity of the radical cation of 9-methylguanine.

Gas-phase structure and reactivity of the keto tautomer of the deoxyguanosine radical cation

Gas-phase synthesis and reactivity of lithium acetylide ion, Li-C[triple bond]C-

H and D attachment to naphthalene: spectra and thermochemistry of cold gas-phase 1-C10H9 and 1-C10H8D radicals and cations.

Halogenated Metal-Organic Framework Glasses and Liquids

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

Heteroatomic deprotonation of substituted methanes and methyl radicals: theoretical insights into structure, stability, and thermochemistry

Hierarchy of relative bond dissociation enthalpies and their use to efficiently compute accurate absolute bond dissociation enthalpies for C-H, C-C, and C-F bonds

How accurate are approximate quantum chemical methods at modelling solute-solvent interactions in solvated clusters?

Hydrogen abstraction by chlorine atom from amino acids: remarkable influence of polar effects on regioselectivity

Hydrogen from Formic Acid through Its Selective Disproportionation over Sodium Germanate-A Non-Transition-Metal Catalysis System

Hydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry.

Hydrogen-atom abstraction from a model amino acid: dependence on the attacking radical

Hydrogen-atom attack on phenol and toluene is ortho-directed.

Hydrogenation of simple aromatic molecules: a computational study of the mechanism

Hydrothermal Liquefaction of α-O-4 Aryl Ether Linkages in Lignin

Impact of Hydrogen Bonding on the Susceptibility of Peptides to Oxidation

Increasing spin crossover cooperativity in 2D Hofmann-type materials with guest molecule removal

Interligand Charge-Transfer Interactions in Electroactive Coordination Frameworks Based on N, N'-Dicyanoquinonediimine (DCNQI).

Lithium monoxide anion: a ground-state triplet with the strongest base to date.

Low barrier hydrogenolysis of the carbon-heteroatom bond as catalyzed by HAlF(4)

N-Aryl Groups Are Ubiquitous in Cross-Dehydrogenative Couplings Because They Stabilize Reactive Intermediates

Obtaining Good Performance With Triple-ζ-Type Basis Sets in Double-Hybrid Density Functional Theory Procedures

On the Relationship between the Preferred Site of Hydrogen Bonding and Protonation

On the inclusion of post-MP2 contributions to double-hybrid density functionals.

Outcome-changing effect of polarity reversal in hydrogen-atom-abstraction reactions

Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals

Performance of Gradient-Corrected and Hybrid Density Functional Theory: Role of the Underlying Local Density Approximation and the Gradient Correction

Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same-spin correlations

Preparation of an ion with the highest calculated proton affinity: ortho-diethynylbenzene dianion

Probing charge transfer characteristics in a donor-acceptor metal-organic framework by Raman spectroelectrochemistry and pressure-dependence studies

Proton-Bound Homodimers: How Are the Binding Energies Related to Proton Affinities?

Proton-bound homodimers involving second-row atoms

Rapid Prediction of Ultraviolet-Visible Spectra from Conventional (Non-Time-Dependent) Density Functional Theory Calculations

Rapid additive-free selenocystine-selenoester peptide ligation

Reactivities of amino acid derivatives toward hydrogen abstraction by Cl• and OH•

Reactivity of disulfide bonds is markedly affected by structure and environment: implications for protein modification and stability