Lista de obras - Patrick Bultinck - Dominio Público Uruguay

A DFT conformational analysis and VCD study on methyl tetrahydrofuran-2-carboxylate

artículo científico publicado en 2006

A General Procedure to Obtain Quantum Mechanical Charge and Bond Order Molecular Parameters

A Mathematical Discussion on Density and Shape Functions, Vector Semispaces and Related Questions

A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals

artículo científico publicado en 2013

A VCD robust mode analysis of induced chirality: the case of pulegone in chloroform

artículo científico publicado en 2009

A confidence level algorithm for the determination of absolute configuration using vibrational circular dichroism or Raman optical activity

artículo científico publicado en 2011

A hybrid configuration interaction treatment based on seniority number and excitation schemes

artículo científico publicado en 2014

A new computer program for QSAR-analysis: ARTE-QSAR.

artículo científico publicado en 2007

A selected ion flow tube study of the reactions of H3O+, NO+ and O2+ with a series of sesquiterpenes

A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss

artículo científico publicado en 2011

Algebraic relationships between conceptual DFT quantities and the electronegativity equalization hardness matrix

scholarly article by Patrick Bultinck & Ramon Carbó-Dorca published October 2002 in Chemical Physics Letters

Alternative Kullback-Leibler information entropy for enantiomers

artículo científico publicado en 2010

An Atom Counting QSPR Protocol

An atom counting and electrophilicity based QSTR approach

article published in 2007

An atom counting strategy towards analyzing the biological activity of sex hormones.

artículo científico publicado en 2007

Analysis of a General Theorem Concerning Two Non-Commuting Hermitian Matrices: Quantum Mechanical Implications for Ground and Excited States

Analysis of molecular and (di)atomic dual-descriptor functions and matrices

artículo científico publicado en 2017

Analyzing the Behavior of Spin Phases in External Magnetic Fields by Means of Spin-Constrained States

artículo científico publicado en 2022

Analyzing toxicity through electrophilicity

artículo científico publicado en 2006

Aromaticity and Homoaromaticity in Methano[10]annulenes

artículo científico publicado en 2007

Aromaticity in all-metal annular systems: the counter-ion effect

artículo científico publicado en 2011

Aromaticity in cyclic alkali clusters

scientific article published on 12 March 2008

Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics

artículo científico publicado en 2011

Aromaticity in linear polyacenes: generalized population analysis and molecular quantum similarity approach

artículo científico publicado en 2007

Aromaticity of closed-shell charged polybenzenoid hydrocarbons

artículo científico publicado en 2013

Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach.

artículo científico publicado en 2016

Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States.

artículo científico publicado en 2013

Axially chiral BODIPYs

article

Bond Fukui indices: comparison of frozen molecular orbital and finite differences through Mulliken populations

artículo científico publicado en 2013

Bonding study in all-metal clusters containing Al4 units

artículo científico publicado en 2007

Can the current density map topology be extracted from the nucleus independent chemical shifts?

artículo científico publicado en 2016

Can the electronegativity equalization method predict spectroscopic properties?

artículo científico publicado en 2013

Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series

artículo científico publicado en 2010

Chiroptical studies on brevianamide B: vibrational and electronic circular dichroism confronted

artículo científico publicado en 2015

Comment on "Chemoselectives in acetalization, thioacetalization, oxathioacetalization and azathioacetalization".

artículo científico publicado en 2007

Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors ⬇️

artículo científico publicado el 21 de diciembre de 2010

Comparative Study of Aromaticity in Tetraoxa[8]circulenes ⬇️

artículo científico publicado el 11 de septiembre de 2012

Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes

artículo científico publicado en 2009

Conceptual DFT properties-based 3D QSAR: analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme

artículo científico publicado en 2009

Considerations on describing non-singlet spin states in variational second order density matrix methods.

artículo científico publicado en 2012

Correlation of delocalization indices and current-density maps in polycyclic aromatic hydrocarbons

artículo científico publicado en 2008

Coulomb and Overlap Self-Similarities: A Comparative Selectivity Analysis of Structure−Function Relationships for Auxin−like Molecules

artículo científico publicado en 2006

Critical analysis and extension of the Hirshfeld atoms in molecules

artículo científico publicado en 2007

Critical analysis of the local aromaticity concept in polyaromatic hydrocarbons

artículo científico publicado en 2007

Critical thoughts on computing atom condensed Fukui functions

artículo científico publicado en 2007

Deriving the Hirshfeld partitioning using distance metrics

artículo científico publicado en 2014

Determination of the absolute configuration of three as-hydrindacene compounds by vibrational circular dichroism.

artículo científico publicado en 2005

Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions

artículo científico publicado en 2018

Efficient description of strongly correlated electrons with mean-field cost ⬇️

scholarly article in Physical Review B, vol. 89 no. 20, May 2014

Electron delocalization and aromaticity in linear polyacenes: atoms in molecules multicenter delocalization index

artículo científico publicado en 2006

Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds

scientific article published on 03 November 2011

Electron momentum spectroscopy of 1-butene: a theoretical analysis using molecular dynamics and molecular quantum similarity

scientific article published on 22 August 2013

Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges

artículo científico publicado en 2009

Elucidation of the absolute configuration of JNJ-27553292, a CCR2 receptor antagonist, by vibrational circular dichroism analysis of two precursors.

artículo científico publicado en 2006

Elucidation of the absolute configuration of rhizopine by chiral supercritical fluid chromatography and vibrational circular dichroism.

artículo científico publicado en 2015

Enantio- and diastereoselective palladium catalysed arylative and vinylative allene carbocyclisation cascades

artículo científico publicado en 2013

Exact ionization potentials from wavefunction asymptotics: the extended Koopmans' theorem, revisited.

artículo científico publicado en 2009

Exploring the role of the 3-center-4-electron bond in hypervalent λ(3)-iodanes using the methodology of domain averaged Fermi holes

artículo científico publicado en 2015

Extending Hirshfeld-I to bulk and periodic materials.

artículo científico publicado en 2012

Fast calculation of quantum chemical molecular descriptors from the electronegativity equalization method

artículo científico publicado en 2003

Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density

artículo científico publicado en 2011

GQCP: The Ghent Quantum Chemistry Package

artículo científico publicado en 2021

Geometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts

Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: synthesis, structure, bonding, aromaticity and theoretical investigations of Li2M2 [M = K and Rb] and Cs4 rings

artículo científico publicado en 2012

How does aromaticity rule the thermodynamic stability of hydroporphyrins?

artículo científico publicado en 2011

How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States

artículo científico publicado en 2014

Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms.

artículo científico publicado en 2009

Influence of atoms-in-molecules methods on shared-electron distribution indices and domain-averaged Fermi holes

artículo científico publicado en 2010

Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods

artículo científico publicado en 2012

Intermolecular association of tetrahydrofuran-2-carboxylic acid in solution: a vibrational circular dichroism study.

artículo científico publicado en 2006

Interplay between hydrogen bond formation and multicenter pi-electron delocalization: intermolecular hydrogen bonds

artículo científico publicado en 2008

Interplay between hydrogen-bond formation and multicenter pi-electron delocalization: intramolecular hydrogen bonds

artículo científico publicado en 2008

Local aromaticity in polycyclic aromatic hydrocarbons: electron delocalization versus magnetic indices

artículo científico publicado en 2006

Local aromaticity of the five-membered rings in acenaphthylene derivatives

artículo científico publicado en 2012

Mathematical aspects of the LCAO MO first order density function (3): A general localization procedure

Maximum probability domains for Hubbard models ⬇️

artículo científico publicado en 2016

Mechanistic and chiroptical studies on the desulfurization of epidithiodioxopiperazines reveal universal retention of configuration at the bridgehead carbon atoms

artículo científico publicado en 2013

Method for making 2-electron response reduced density matrices approximately N-representable.

artículo científico publicado en 2018

Molecular dynamics and umbrella sampling study of stabilizing factors in cyclic peptide-based nanotubes

artículo científico publicado en 2012

Molecular quantum similarity matrix based clustering of molecules using dendrograms

artículo científico publicado en 2003

Multicenter bond indices as a new means for the quantitative characterization of homoaromaticity

artículo científico publicado en 2005

Multicenter bonding in carbocations with tetracoordinate protons

scientific article published on 01 March 2006

Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons

artículo científico publicado en 2008

Multidimensionality of delocalization indices and nucleus-independent chemical shifts in polycyclic aromatic hydrocarbons II: proof of further nonlocality.

artículo científico publicado en 2010

Negative Fukui functions: New insights based on electronegativity equalization

Negative and Infinite Fukui Functions: The Role of Diagonal Dominance in the Hardness Matrix

Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function.

artículo científico publicado en 2014

On the Determination of the Stereochemistry of Semisynthetic Natural Product Analogues using Chiroptical Spectroscopy: Desulfurization of Epidithiodioxopiperazine Fungal Metabolites

artículo científico publicado en 2011

Partitioning of the molecular density matrix over atoms and bonds

artículo científico publicado en 2010

Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices

artículo científico publicado en 2010

Performance of DFT Methods in Momentum Space: Quantum Similarity Measures versus Moments of Momentum

artículo científico publicado en 2013

Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods

Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions

artículo científico publicado en 2015

Prediction of blood-brain partitioning: a model based on ab initio calculated quantum chemical descriptors

artículo científico publicado en 2007

Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal. ⬇️

artículo científico publicado en 2014

QSAR analysis of salicylamide isosteres with the use of quantum chemical molecular descriptors

artículo científico publicado en 2008

Quality of approximate electron densities and internal consistency of molecular alignment algorithms in molecular quantum similarity

artículo científico publicado en 2003

Quantifying Delocalization and Static Correlation Errors by Imposing (Spin)Population Redistributions through Constraints on Atomic Domains

scientific article published on 01 October 2021

Quantum Mechanical Basis for Mulliken Population Analysis

article published in 2004

Quantum similarity superposition algorithm (QSSA): a consistent scheme for molecular alignment and molecular similarity based on quantum chemistry

artículo científico publicado en 2003

Removal of the pyridine directing group from α-substituted N-(pyridin-2-yl)piperidines obtained via directed Ru-catalyzed sp3 C-H functionalization

artículo científico publicado en 2013

Reply to 'Comment on "Extending Hirshfeld-I to bulk and periodic materials"'.

artículo científico publicado en 2012

Richardson-Gaudin mean-field for strong correlation in quantum chemistry

scientific article published on 01 September 2020

Ring Currents in Polycyclic Sodium Clusters ⬇️

artículo científico publicado el 10 de mayo de 2011

Ring currents in benzo- and benzocyclobutadieno-annelated biphenylene derivatives

artículo científico publicado en 2014

Role of solution conformation and flexibility of short peptide ligands that bind to the p56(lck) SH2 domain.

artículo científico publicado en 2003

Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals

artículo científico publicado en 2014

Six questions on topology in theoretical chemistry

article published in 2015

Solvent effects on IR and VCD spectra of natural products: an experimental and theoretical VCD study of pulegone

artículo científico publicado en 2008

Statistical Validation of Absolute Configuration Assignment in Vibrational Optical Activity.

artículo científico publicado en 2013

Stereochemistry of the Brivaracetam Diastereoisomers.

artículo científico publicado en 2016

Stereochemistry of the tadalafil diastereoisomers: a critical assessment of vibrational circular dichroism, electronic circular dichroism, and optical rotatory dispersion

scientific article published on 05 November 2013

Stockholder projector analysis: A Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors ⬇️

artículo científico publicado el 7 de enero de 2012

Strength by joining methods: combining synthesis with NMR, IR, and vibrational circular dichroism spectroscopy for the determination of the relative configuration in hemicalide

artículo científico publicado en 2014

Structure and stability of cyclic peptide based nanotubes: a molecular dynamics study of the influence of amino acid composition

artículo científico publicado en 2012

Study of molecular quantum similarity of enantiomers of amino acids

artículo científico publicado en 2006

Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior.

artículo científico publicado en 2010

Synthesis of the natural product building block 5-(3-bromophenyl)-4-hydroxy-5-methylhexan-2-one and its chiral characterization by using chiroptical spectroscopy

artículo científico publicado en 2013

The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character

artículo científico publicado en 2011

The Significance of Parameters in Charge Equilibration Models.

artículo científico publicado en 2011

The influence of correlation on (de)localization indices from a valence bond perspective

scientific article published on 06 September 2018

Theoretical studies on the transport mechanism of 5-fluorouracil through cyclic peptide based nanotubes

artículo científico publicado en 2013

Three-dimensional networks containing rectangular Sr4and Ba4units: Synthesis, structure, bonding, and potential application for Ne gas separation

Toward an alternative hardness kernel matrix structure in the Electronegativity Equalization Method (EEM).

artículo científico publicado en 2006

Tribenzotriquinacene receptors for C60 fullerene rotors: towards C3 symmetrical chiral stators for unidirectionally operating nanoratchets

artículo científico publicado en 2014

Triplet state homoaromaticity: concept, computational validation and experimental relevance

artículo científico publicado en 2018

Uncovering Clar's aromatic ‐sextet rule in the Hubbard model using Maximum Probability Domain Partitions

artículo científico publicado en 2022

Uniqueness and basis set dependence of iterative Hirshfeld charges

Unrevealed structural requirements for auxin-like molecules by theoretical and experimental evidences

artículo científico publicado en 2006

Variational Optimization of the Second-Order Density Matrix Corresponding to a Seniority-Zero Configuration Interaction Wave Function.

artículo científico publicado en 2015

Variational density matrix optimization using semidefinite programming

Variational second order density matrix study of F3-: importance of subspace constraints for size-consistency

artículo científico publicado en 2011

Vibrational circular dichroism versus optical rotation dispersion and electronic circular dichroism for diastereomers: the stereochemistry of 3-(1'-hydroxyethyl)-1-(3'-phenylpropanoyl)-azetidin-2-one.

artículo científico publicado en 2012

Lista de obras de Patrick Bultinck

A DFT conformational analysis and VCD study on methyl tetrahydrofuran-2-carboxylate

A General Procedure to Obtain Quantum Mechanical Charge and Bond Order Molecular Parameters

A Mathematical Discussion on Density and Shape Functions, Vector Semispaces and Related Questions

A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals

A VCD robust mode analysis of induced chirality: the case of pulegone in chloroform

A confidence level algorithm for the determination of absolute configuration using vibrational circular dichroism or Raman optical activity

A hybrid configuration interaction treatment based on seniority number and excitation schemes

A new computer program for QSAR-analysis: ARTE-QSAR.

A selected ion flow tube study of the reactions of H3O+, NO+ and O2+ with a series of sesquiterpenes

A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss

Algebraic relationships between conceptual DFT quantities and the electronegativity equalization hardness matrix

Alternative Kullback-Leibler information entropy for enantiomers

An Atom Counting QSPR Protocol

An Atom Counting QSPR Protocol

An atom counting and electrophilicity based QSTR approach

An atom counting strategy towards analyzing the biological activity of sex hormones.

Analysis of a General Theorem Concerning Two Non-Commuting Hermitian Matrices: Quantum Mechanical Implications for Ground and Excited States

Analysis of molecular and (di)atomic dual-descriptor functions and matrices

Analyzing the Behavior of Spin Phases in External Magnetic Fields by Means of Spin-Constrained States

Analyzing toxicity through electrophilicity

Aromaticity and Homoaromaticity in Methano[10]annulenes

Aromaticity in all-metal annular systems: the counter-ion effect

Aromaticity in cyclic alkali clusters

Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics

Aromaticity in linear polyacenes: generalized population analysis and molecular quantum similarity approach

Aromaticity of closed-shell charged polybenzenoid hydrocarbons

Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach.

Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States.

Axially chiral BODIPYs

Bond Fukui indices: comparison of frozen molecular orbital and finite differences through Mulliken populations

Bonding study in all-metal clusters containing Al4 units

Can the current density map topology be extracted from the nucleus independent chemical shifts?

Can the electronegativity equalization method predict spectroscopic properties?

Chemical verification of variational second-order density matrix based potential energy surfaces for the N2 isoelectronic series

Chiroptical studies on brevianamide B: vibrational and electronic circular dichroism confronted

Comment on "Chemoselectives in acetalization, thioacetalization, oxathioacetalization and azathioacetalization".

Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors ⬇️

Comparative Study of Aromaticity in Tetraoxa[8]circulenes ⬇️

Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes

Conceptual DFT properties-based 3D QSAR: analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme

Considerations on describing non-singlet spin states in variational second order density matrix methods.

Correlation of delocalization indices and current-density maps in polycyclic aromatic hydrocarbons

Coulomb and Overlap Self-Similarities: A Comparative Selectivity Analysis of Structure−Function Relationships for Auxin−like Molecules

Critical analysis and extension of the Hirshfeld atoms in molecules

Critical analysis of the local aromaticity concept in polyaromatic hydrocarbons

Critical thoughts on computing atom condensed Fukui functions

Deriving the Hirshfeld partitioning using distance metrics

Determination of the absolute configuration of three as-hydrindacene compounds by vibrational circular dichroism.

Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions

Efficient description of strongly correlated electrons with mean-field cost ⬇️

Electron delocalization and aromaticity in linear polyacenes: atoms in molecules multicenter delocalization index

Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds

Electron momentum spectroscopy of 1-butene: a theoretical analysis using molecular dynamics and molecular quantum similarity

Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges

Elucidation of the absolute configuration of JNJ-27553292, a CCR2 receptor antagonist, by vibrational circular dichroism analysis of two precursors.

Elucidation of the absolute configuration of rhizopine by chiral supercritical fluid chromatography and vibrational circular dichroism.

Enantio- and diastereoselective palladium catalysed arylative and vinylative allene carbocyclisation cascades

Exact ionization potentials from wavefunction asymptotics: the extended Koopmans' theorem, revisited.

Exploring the role of the 3-center-4-electron bond in hypervalent λ(3)-iodanes using the methodology of domain averaged Fermi holes

Extending Hirshfeld-I to bulk and periodic materials.

Fast calculation of quantum chemical molecular descriptors from the electronegativity equalization method

Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density

GQCP: The Ghent Quantum Chemistry Package

Geometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts

Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: synthesis, structure, bonding, aromaticity and theoretical investigations of Li2M2 [M = K and Rb] and Cs4 rings

How does aromaticity rule the thermodynamic stability of hydroporphyrins?

How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States

Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms.

Influence of atoms-in-molecules methods on shared-electron distribution indices and domain-averaged Fermi holes

Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods

Intermolecular association of tetrahydrofuran-2-carboxylic acid in solution: a vibrational circular dichroism study.

Interplay between hydrogen bond formation and multicenter pi-electron delocalization: intermolecular hydrogen bonds

Interplay between hydrogen-bond formation and multicenter pi-electron delocalization: intramolecular hydrogen bonds

Local aromaticity in polycyclic aromatic hydrocarbons: electron delocalization versus magnetic indices

Local aromaticity of the five-membered rings in acenaphthylene derivatives

Mathematical aspects of the LCAO MO first order density function (3): A general localization procedure

Maximum probability domains for Hubbard models ⬇️

Mechanistic and chiroptical studies on the desulfurization of epidithiodioxopiperazines reveal universal retention of configuration at the bridgehead carbon atoms

Method for making 2-electron response reduced density matrices approximately N-representable.