Lista de obras - Angela K. Wilson - Dominio Público Uruguay

4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO2(2+), OUN(+) and UN2.

artículo científico publicado en 2016

A Computational Study on the Ground and Excited States of Nickel Silicide

artículo científico publicado en 2015

A Neoteric Neodymium Model: Ground and Excited Electronic State Analysis of NdF2+

artículo científico publicado en 2013

A QM/QM multilayer composite methodology: The ONIOM correlation consistent composite approach (ONIOM-ccCA).

artículo científico publicado en 2010

A novel series of cysteine-dependent, allosteric inverse agonists of the nuclear receptor RORγt

artículo científico publicado en 2020

A pseudopotential-based composite method: the relativistic pseudopotential correlation consistent composite approach for molecules containing 4d transition metals (Y-Cd)

scientific article published on 01 December 2011

Ab initio approaches for the determination of heavy element energetics: Ionization energies of trivalent lanthanides (Ln = La-Eu)

artículo científico publicado en 2015

Accurate energetics of small molecules containing third-row atoms Ga-Kr: a comparison of advanced ab initio and density functional theory

scientific article published on 01 July 2004

Accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides: assessment of the correlation consistent composite approach (ccCA)

artículo científico publicado en 2006

Accurate predictions of the energetics of silicon compounds using the multireference correlation consistent composite approach

article published in 2011

Accurate thermochemistry for transition metal complexes from first-principles calculations

scientific article published on 01 July 2009

Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation

artículo científico publicado en 2017

An unusual rash: Strongyloides stercoralis presenting as larva currens in a 12-year-old girl with Crohn's disease

article

Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules

artículo científico publicado en 2008

Basis-set convergence in correlated calculations on Ne, N2, and H2O

Behavior of density functionals with respect to basis set. 3. Basis set superposition error

artículo científico publicado en 2006

Behavior of density functionals with respect to basis set. VI. Truncation of the correlation consistent basis sets

artículo científico publicado en 2007

Behavior of the Sapporo-nZP-2012 basis set family

Beyond a T-shape

artículo científico publicado en 2005

Binding of Per- and Polyfluoroalkyl Substances to the Human Pregnane X Receptor

artículo científico publicado en 2020

C-O bond cleavage of dimethyl ether by transition metal ions: a systematic study on catalytic properties of metals and performance of DFT functionals.

artículo científico publicado en 2013

CO2-formatics: how do proteins bind carbon dioxide?

artículo científico publicado en 2009

Carbon Dioxide Migration Pathways in Proteins

artículo científico publicado en 2012

Chemoenzymatic synthesis of glycopeptides bearing rare N-glycan sequences with or without bisecting GlcNAc

artículo científico publicado en 2018

Comment on the paper “Extensive Theoretical Studies of a New Energetic Material: Tetrazino-Tetrazine-Tetraoxide (TTTO)” by Xinli Song, Jicun Li, Hua Hou, and Baoshan Wang

article

Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry

artículo científico publicado en 2017

Comparative Study of Single and Double Hybrid Density Functionals for the Prediction of 3d Transition Metal Thermochemistry

artículo científico publicado en 2012

Complete basis set limits of local second-order Møller–Plesset perturbation theory

Computation of potential energy surfaces with the multireference correlation consistent composite approach

artículo científico publicado en 2009

Computational s-block thermochemistry with the correlation consistent composite approach.

artículo científico publicado en 2007

Correlation consistent basis sets for the atoms In-Xe

artículo científico publicado en 2015

Density functional theory and the correlation consistent basis sets: the tight d effect on HSO and HOS

artículo científico publicado en 2005

Dissociation energy and electronic structure of the low valent lanthanide compound NdF+

Domain-based local pair natural orbital methods within the correlation consistent composite approach

scientific article published on 31 December 2019

Efficacy of Density Functionals and Relativistic Effective Core Potentials for Lanthanide-Containing Species: The Ln54 Molecule Set.

artículo científico publicado en 2017

Electronic structure of mercury oligomers and exciplexes: models for long-range/multicenter bonding in phosphorescent transition-metal compounds

artículo científico publicado en 2005

Empirical correction of nondynamical correlation energy for density functionals

artículo científico publicado en 2012

Enthalpies of formation for organosulfur compounds: Atomization energy and hypohomodesmotic reaction schemes via ab initio composite methods

Enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene: an experimental and computational re-evaluation.

artículo científico publicado en 2009

Examining the heavy p-block with a pseudopotential-based composite method: atomic and molecular applications of rp-ccCA.

artículo científico publicado en 2012

Explicitly Correlated Methods within the ccCA Methodology

artículo científico publicado en 2013

First-principle study of structure and stability of nickel carbides

scientific article published on 22 October 2010

Gauging the Performance of Density Functionals for Lanthanide-Containing Molecules

artículo científico publicado en 2016

Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton

scholarly article by Angela K. Wilson et al published 22 April 1999 in Journal of Chemical Physics

Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon

scholarly article by Angela K. Wilson et al published December 1996 in Computational and Theoretical Chemistry

Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited

scholarly article by Thom H. Dunning et al published June 2001 in Journal of Chemical Physics

Ground and Excited Electronic State Analysis of PrF2+ and PmF2+

artículo científico publicado en 2014

Harmonic vibrational frequencies: scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets

scientific article published on 19 May 2011

Hartree-Fock complete basis set limit properties for transition metal diatomics

artículo científico publicado en 2008

High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

artículo científico publicado en 2008

High-potential perfluorinated phthalocyanine-fullerene dyads for generation of high-energy charge-separated states: formation and photoinduced electron-transfer studies.

artículo científico publicado en 2014

Highly energetic nitrogen species: Reliable energetics via the correlation consistent Composite Approach (ccCA)

article

Impact of intracellular ionic strength on dimer binding in the NF-kB Inducing kinase

artículo científico publicado en 2018

Importance of the quality of metal and ligand basis sets in transition metal species

artículo científico publicado en 2008

Incorporating a completely renormalized coupled cluster approach into a composite method for thermodynamic properties and reaction paths

artículo científico publicado en 2012

Interaction Energies of CO2·Amine Complexes: Effects of Amine Substituents

article

Low valency in lanthanides: A theoretical study of NdF and LuF

artículo científico publicado en 2014

MR-ccCA: A route for accurate ground and excited state potential energy curves and spectroscopic properties for third-row diatomic molecules

Modeling the photophysics of Zn and Cd monomers, metallophilic dimers, and covalent excimers

artículo científico publicado en 2011

Molecular dynamics studies of the protein-protein interactions in inhibitor of κB kinase-β

artículo científico publicado en 2014

Multireference Character for 3d Transition-Metal-Containing Molecules.

artículo científico publicado en 2012

Multireference Character for 4d Transition Metal-Containing Molecules.

artículo científico publicado en 2015

Multireference composite approaches for the accurate study of ground and excited electronic states: C2, N2, and O2

artículo científico publicado en 2011

Multireference correlation consistent composite approach [MR-ccCA]: toward accurate prediction of the energetics of excited and transition state chemistry

artículo científico publicado en 2010

Nature of protein-CO2 interactions as elucidated via molecular dynamics

artículo científico publicado en 2012

Oxidative Cleavage of the β-O-4 Linkage of Lignin by Transition Metals: Catalytic Properties and the Performance of Density Functionals.

artículo científico publicado en 2016

Oxidative addition of the Cα-Cβ bond in β-O-4 linkage of lignin to transition metals using a relativistic pseudopotential-based ccCA-ONIOM method

artículo científico publicado en 2011

Paediatric Strongyloidiasis in Central Australia

article

Partition coefficients for the SAMPL5 challenge using transfer free energies.

artículo científico publicado en 2016

Performance of Density Functional Theory for Second Row (4d) Transition Metal Thermochemistry

artículo científico publicado en 2013

Performance of density functional theory for 3d transition metal-containing complexes: utilization of the correlation consistent basis sets

artículo científico publicado en 2009

Performance of the correlation consistent composite approach for transition states: a comparison to G3B theory

artículo científico publicado en 2007

Photophysics and Bonding in Neutral Gold(I) Organometallic Complexes with an Extended Aurophilic Supramolecular Structure

Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium-Ligand Bonds

artículo científico publicado en 2020

Prediction of hydrocarbon enthalpies of formation by various thermochemical schemes

artículo científico publicado en 2012

Prediction of pKa s of Late Transition-Metal Hydrides via a QM/QM Approach

artículo científico publicado en 2019

Proton affinities of deoxyribonucleosides via the ONIOM-ccCA methodology

artículo científico publicado en 2012

Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry.

artículo científico publicado en 2015

Quantitative computational thermochemistry of transition metal species

scientific article published on 15 May 2007

Reaction mechanism of the reverse water-gas shift reaction using first-row middle transition metal catalysts L'M (M = Fe, Mn, Co): a computational study

artículo científico publicado en 2011

Relativistic ab Initio Accurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li-Xe.

artículo científico publicado en 2017

Relativistic effects determined using the Douglas-Kroll contracted basis sets and correlation consistent basis sets with small-core relativistic pseudopotentials

artículo científico publicado en 2005

SAMPL6 host-guest challenge: binding free energies via a multistep approach

artículo científico publicado en 2018

SAMPL6 logP challenge: machine learning and quantum mechanical approaches

scientific article published on 30 January 2020

SAMPL7: Host-guest binding prediction by molecular dynamics and quantum mechanics

artículo científico publicado en 2020

Selectivity in ROS-induced peptide backbone bond cleavage

artículo científico publicado en 2014

Solv-ccCA: Implicit Solvation and the Correlation Consistent Composite Approach for the Determination of pKa.

artículo científico publicado en 2014

Spectroscopic properties of Ar(x)-Zn and Ar(x)-Ag(+) (x = 1,2) van der Waals complexes

artículo científico publicado en 2013

Spin trapping and flipping in FeCO through relativistic electron dynamics

artículo científico publicado en 2019

Structure and stability of the organo-noble gas molecules XNgCCX and XNgCCNgX (Ng = Kr, Ar; X = F, Cl)

scientific article published on 19 September 2007

Structures and Thermochemistry of Calcium-Containing Molecules

artículo científico publicado en 2005

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

artículo científico publicado en 2009

Systematically convergent correlation consistent basis sets for molecular core-valence correlation effects: the third-row atoms gallium through krypton

scientific article published on 06 October 2007

The behavior of density functionals with respect to basis set. I. The correlation consistent basis sets

scientific article published on 01 October 2004

The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methods

artículo científico publicado en 2006

The correlation-consistent composite approach: application to the G3/99 test set.

artículo científico publicado en 2006

The importance of secondary structure in determining CO2-protein binding patterns

artículo científico publicado en 2011

The resolution of the identity approximation applied to the correlation consistent composite approach

artículo científico publicado en 2009

The role of the CI expansion length in time-dependent studies.

artículo científico publicado en 2018

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

scientific article published on 17 July 2019

Theoretical prediction of FKrOH

Theoretical studies on the catalysis of the reverse water-gas shift reaction using first-row transition metal beta-diketiminato complexes

artículo científico publicado en 2010

Toward Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO2Binding Sites in Proteins

scholarly article by Michael L. Drummond et al published 18 February 2010 in Energy & Fuels

Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study

scientific article published on 07 July 2017

Toward accurate theoretical thermochemistry of first row transition metal complexes.

artículo científico publicado en 2011

Tribute to Thom H. Dunning, Jr

artículo científico publicado en 2007

Truncation of the correlation consistent basis sets: an effective approach to the reduction of computational cost?

scientific article published on 01 September 2004

Truncation of the correlation consistent basis sets: extension to third-row (Ga-Kr) molecules

artículo científico publicado en 2005

Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets

artículo científico publicado en 2012

Lista de obras de Angela K. Wilson

4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO2(2+), OUN(+) and UN2.

A Computational Study on the Ground and Excited States of Nickel Silicide

A Neoteric Neodymium Model: Ground and Excited Electronic State Analysis of NdF2+

A QM/QM multilayer composite methodology: The ONIOM correlation consistent composite approach (ONIOM-ccCA).

A novel series of cysteine-dependent, allosteric inverse agonists of the nuclear receptor RORγt

A pseudopotential-based composite method: the relativistic pseudopotential correlation consistent composite approach for molecules containing 4d transition metals (Y-Cd)

Ab initio approaches for the determination of heavy element energetics: Ionization energies of trivalent lanthanides (Ln = La-Eu)

Accurate energetics of small molecules containing third-row atoms Ga-Kr: a comparison of advanced ab initio and density functional theory

Accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides: assessment of the correlation consistent composite approach (ccCA)

Accurate predictions of the energetics of silicon compounds using the multireference correlation consistent composite approach

Accurate thermochemistry for transition metal complexes from first-principles calculations

Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation

An unusual rash: Strongyloides stercoralis presenting as larva currens in a 12-year-old girl with Crohn's disease

Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules

Basis-set convergence in correlated calculations on Ne, N2, and H2O

Behavior of density functionals with respect to basis set. 3. Basis set superposition error

Behavior of density functionals with respect to basis set. VI. Truncation of the correlation consistent basis sets

Behavior of the Sapporo-nZP-2012 basis set family

Beyond a T-shape

Binding of Per- and Polyfluoroalkyl Substances to the Human Pregnane X Receptor

C-O bond cleavage of dimethyl ether by transition metal ions: a systematic study on catalytic properties of metals and performance of DFT functionals.

CO2-formatics: how do proteins bind carbon dioxide?

Carbon Dioxide Migration Pathways in Proteins

Chemoenzymatic synthesis of glycopeptides bearing rare N-glycan sequences with or without bisecting GlcNAc

Comment on the paper “Extensive Theoretical Studies of a New Energetic Material: Tetrazino-Tetrazine-Tetraoxide (TTTO)” by Xinli Song, Jicun Li, Hua Hou, and Baoshan Wang

Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry

Comparative Study of Single and Double Hybrid Density Functionals for the Prediction of 3d Transition Metal Thermochemistry

Complete basis set limits of local second-order Møller–Plesset perturbation theory

Computation of potential energy surfaces with the multireference correlation consistent composite approach

Computational s-block thermochemistry with the correlation consistent composite approach.

Correlation consistent basis sets for the atoms In-Xe

Density functional theory and the correlation consistent basis sets: the tight d effect on HSO and HOS

Dissociation energy and electronic structure of the low valent lanthanide compound NdF+

Domain-based local pair natural orbital methods within the correlation consistent composite approach

Efficacy of Density Functionals and Relativistic Effective Core Potentials for Lanthanide-Containing Species: The Ln54 Molecule Set.

Electronic structure of mercury oligomers and exciplexes: models for long-range/multicenter bonding in phosphorescent transition-metal compounds

Empirical correction of nondynamical correlation energy for density functionals

Enthalpies of formation for organosulfur compounds: Atomization energy and hypohomodesmotic reaction schemes via ab initio composite methods

Enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene: an experimental and computational re-evaluation.

Examining the heavy p-block with a pseudopotential-based composite method: atomic and molecular applications of rp-ccCA.

Explicitly Correlated Methods within the ccCA Methodology

First-principle study of structure and stability of nickel carbides

Gauging the Performance of Density Functionals for Lanthanide-Containing Molecules

Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton

Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon

Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited

Ground and Excited Electronic State Analysis of PrF2+ and PmF2+

Harmonic vibrational frequencies: scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets

Hartree-Fock complete basis set limit properties for transition metal diatomics

High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

High-potential perfluorinated phthalocyanine-fullerene dyads for generation of high-energy charge-separated states: formation and photoinduced electron-transfer studies.

Highly energetic nitrogen species: Reliable energetics via the correlation consistent Composite Approach (ccCA)

Impact of intracellular ionic strength on dimer binding in the NF-kB Inducing kinase

Importance of the quality of metal and ligand basis sets in transition metal species

Incorporating a completely renormalized coupled cluster approach into a composite method for thermodynamic properties and reaction paths

Interaction Energies of CO2·Amine Complexes: Effects of Amine Substituents

Low valency in lanthanides: A theoretical study of NdF and LuF

MR-ccCA: A route for accurate ground and excited state potential energy curves and spectroscopic properties for third-row diatomic molecules

Modeling the photophysics of Zn and Cd monomers, metallophilic dimers, and covalent excimers

Molecular dynamics studies of the protein-protein interactions in inhibitor of κB kinase-β

Multireference Character for 3d Transition-Metal-Containing Molecules.

Multireference Character for 4d Transition Metal-Containing Molecules.

Multireference composite approaches for the accurate study of ground and excited electronic states: C2, N2, and O2

Multireference correlation consistent composite approach [MR-ccCA]: toward accurate prediction of the energetics of excited and transition state chemistry

Nature of protein-CO2 interactions as elucidated via molecular dynamics

Oxidative Cleavage of the β-O-4 Linkage of Lignin by Transition Metals: Catalytic Properties and the Performance of Density Functionals.

Oxidative addition of the Cα-Cβ bond in β-O-4 linkage of lignin to transition metals using a relativistic pseudopotential-based ccCA-ONIOM method

Paediatric Strongyloidiasis in Central Australia

Partition coefficients for the SAMPL5 challenge using transfer free energies.

Performance of Density Functional Theory for Second Row (4d) Transition Metal Thermochemistry

Performance of density functional theory for 3d transition metal-containing complexes: utilization of the correlation consistent basis sets

Performance of the correlation consistent composite approach for transition states: a comparison to G3B theory

Photophysics and Bonding in Neutral Gold(I) Organometallic Complexes with an Extended Aurophilic Supramolecular Structure

Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium-Ligand Bonds

Prediction of hydrocarbon enthalpies of formation by various thermochemical schemes

Prediction of pKa s of Late Transition-Metal Hydrides via a QM/QM Approach

Proton affinities of deoxyribonucleosides via the ONIOM-ccCA methodology

Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry.

Quantitative computational thermochemistry of transition metal species