Lista de obras - Mirosław Jabłoński - Dominio Público Uruguay

A Critical Overview of Current Theoretical Methods of Estimating the Energy of Intramolecular Interactions

scientific article published on 25 November 2020

Aluminium Functionalized Germanes: Intramolecular Activation of Ge-H Bonds, Formation of a Dihydrogen Bond and Facile Hydrogermylation of Unsaturated Substrates

artículo científico publicado en 2019

Attractive PHHP interactions revealed by state-of-the-art ab initio calculations

artículo científico publicado en 2017

Basis Set and Method Dependence in Quantum Theory of Atoms in Molecules Calculations for Covalent Bonds ⬇️

artículo científico publicado el 4 de noviembre de 2010

Basis set and method dependence in atoms in molecules calculations

artículo científico publicado en 2010

Binding of X–H to the lone-pair vacancy: Charge-inverted hydrogen bond

artículo científico publicado en 2009

Blue-shifting intramolecular C-H...O interactions

artículo científico publicado en 2007

Blue-shifting intramolecular CH⋯O(S) contacts in sterically strained systems

artículo científico publicado en 2007

Bond paths between distant atoms do not necessarily indicate dominant interactions

scientific article published on 09 October 2018

Changes in Electron Structure of the Triple Bond in Substituted Acetylene and Diacetylene Derivatives

artículo científico publicado en 2020

Charge-inverted hydrogen bond vs. other interactions possessing a hydridic hydrogen atom

artículo científico publicado en 2014

Comparative study of geometric and QTAIM-based differences between XH⋯Y intramolecular charge-inverted hydrogen bonds, M1⋯(HX) agostic bonds and M2⋯(η2-XH) σ interactions (X=Si, Ge; Y=Al, Ga; M1=Ti, Co; M2=Mn, Fe, Cr)

artículo científico publicado en 2016

Conciliatory Inductive Model Explaining the Origin of Changes in the η(2)-SiH Bond Length Caused by Presence of Strongly Electronegative Atoms X (X = F, Cl) in Cp(OC)2Mn[η(2)-H(SiH3-nXn)] (n = 0-3) Complexes

artículo científico publicado en 2016

Counterintuitive bond paths: An intriguing case of the C(NO2)3- ion

artículo científico publicado en 2020

Dependence of the substituent energy on the level of theory

artículo científico publicado en 2021

Determining Repulsion in Cyclophane Cages

artículo científico publicado en 2022

Different Zeroes of Interaction Energies As the Cause of Opposite Results on the Stabilizing Nature of C–H···O Intramolecular Interactions ⬇️

artículo científico publicado el 28 de junio de 2013

Divalent carbon atom as the proton acceptor in hydrogen bonding

artículo científico publicado en 2009

Does the Presence of a Bond Path Really Mean Interatomic Stabilization? The Case of the Ng@Superphane (Ng = He, Ne, Ar, and Kr) Endohedral Complexes

artículo científico publicado en 2021

Endo‐ and exohedral complexes of superphane with cations

artículo científico publicado en 2022

Energetic and Geometrical Evidence of Nonbonding Character of Some Intramolecular Halogen···Oxygen and Other Y···Y Interactions ⬇️

artículo científico publicado el 3 de abril de 2012

Estimates of the energy of intramolecular hydrogen bonds

artículo científico publicado en 2006

Feynman force components: basis for a solution to the covalent vs. ionic dilemma.

artículo científico publicado en 2016

Full vs. constrain geometry optimization in the open–closed method in estimating the energy of intramolecular charge-inverted hydrogen bonds

artículo científico publicado en 2010

Geometry- and QTAIM-Based Comparison of Intramolecular Charge-Inverted Hydrogen Bonds, M···(H-Si) "Agostic Bond", and M···(η(2)-SiH) σ Interactions.

artículo científico publicado en 2015

Hydride-Triel Bonds

artículo científico publicado en 2018

Hydrogen Bonds

In search for a hydride‐carbene bond

artículo científico publicado en 2019

Influence of Confinement on Hydrogen Bond Energy. The Case of the FH···NCH Dimer ⬇️

artículo científico publicado el 23 de septiembre de 2010

Influence of the external pressure on improper character of intramolecular C–H⋯O interactions

artículo científico publicado en 2008

Intramolecular Hydrogen Bonding 2021

artículo científico publicado en 2021

Intramolecular charge-inverted hydrogen bond

artículo científico publicado en 2010

Linear and nonlinear electric properties and their dependence on the conformation and intramolecular H-bonding: A model study

artículo científico publicado en 2006

Nature of Beryllium, Magnesium, and Zinc Bonds in Carbene⋯MX2 (M = Be, Mg, Zn; X = H, Br) Dimers Revealed by the IQA, ETS-NOCV and LED Methods

artículo científico publicado en 2022

Nature of a hydride-halogen bond. A SAPT-, QTAIM-, and NBO-based study

artículo científico publicado en 2012

Occurrence and predictors of left ventricular systolic dysfunction at hospital discharge and in long-term follow-up after acute myocardial infarction treated with primary percutaneous coronary intervention

artículo científico publicado en 2012

On differences in substituent effects in substituted ethene and acetylene derivatives and their boranyl analogs

artículo científico publicado en 2020

On the Coexistence of the Carbene⋯H-D Hydrogen Bond and Other Accompanying Interactions in Forty Dimers of N-Heterocyclic-Carbenes (I, IMe, IPr, IBu, IMes, IDipp, IAd; I = imidazol-2-ylidene) and Some Fundamental Proton Donors (HF, HCN, HO, MeOH, N

artículo científico publicado en 2022

On the Uselessness of Bond Paths Linking Distant Atoms and on the Violation of the Concept of Privileged Exchange Channels

scientific article published on 18 April 2019

Percutaneous coronary angioplasty in elderly patients: Assessment of in-hospital outcomes

artículo científico publicado en 2007

Physical nature of interactions in charge-inverted hydrogen bonds

artículo científico publicado en 2012

Physical nature of silane⋯carbene dimers revealed by state-of-the-art ab initio calculations

scientific article published on 23 August 2019

Predicted and observed in-hospital mortality after left main coronary artery stenting in 204 patients

artículo científico publicado en 2008

QTAIM-based comparison of agostic bonds and intramolecular charge-inverted hydrogen bonds

scientific article published on 05 May 2015

Red and blue shifted hydridic bonds

artículo científico publicado en 2014

Revealing the physical nature and the strength of charge-inverted hydrogen bonds by SAPT(DFT), MP2, SCS-MP2, MP2C, and CCSD(T) methods.

artículo científico publicado en 2017

Strength of Si–H ⋯ B charge-inverted hydrogen bonds in 1-silacyclopent-2-enes and 1-silacyclohex-2-enes

article published in 2017

Study of Beryllium, Magnesium, and Spodium Bonds to Carbenes and Carbodiphosphoranes

artículo científico publicado en 2021

Study of the influence of intermolecular interaction on classical and reverse substituent effects in para-substituted phenylboranes

artículo científico publicado en 2020

Systematic studies of the influence of electronegative X (X = F and Cl) substituents on the structure of the Mn–H–Si unit and the strength of the Mn⋯(η2-SiH)σinteraction in Cp(OC) 2 Mn[η2-H(SiH 3−n X n )] (n=0–3) complexes

artículo científico publicado en 2016

Ten years of charge-inverted hydrogen bonds

artículo científico publicado en 2019

Testing of Exchange-Correlation Functionals of DFT for a Reliable Description of the Electron Density Distribution in Organic Molecules

artículo científico publicado en 2022

The Ultrashort Spike-Ring Interaction in Substituted Iron Maiden Molecules

The electronic spectra of aryl olefins: A theoretical study of phenylacetylene

artículo científico publicado en 2003

The first theoretical proof of the existence of a hydride-carbene bond

artículo científico publicado en 2018

The halogenoxygen interaction in 3-halogenopropenal revisited – The dimer model vs. QTAIM indications

artículo científico publicado en 2013

The nature of NO-bonding in N-oxide group

scientific article published on 05 June 2015

The physical nature of the ultrashort spike–ring interaction in iron maiden molecules

artículo científico publicado en 2022

Theoretical Study of N-Heterocyclic-Carbene-ZnX (X = H, Me, Et) Complexes

artículo científico publicado en 2021

Theoretical insight into the nature of the intermolecular charge-inverted hydrogen bond

artículo científico publicado en 2012

Topology of the magnetically induced current density and proton magnetic shielding in hydrogen bonded systems

scientific article published on 01 February 2015

Lista de obras de Mirosław Jabłoński

A Critical Overview of Current Theoretical Methods of Estimating the Energy of Intramolecular Interactions

Aluminium Functionalized Germanes: Intramolecular Activation of Ge-H Bonds, Formation of a Dihydrogen Bond and Facile Hydrogermylation of Unsaturated Substrates

Attractive PHHP interactions revealed by state-of-the-art ab initio calculations

Basis Set and Method Dependence in Quantum Theory of Atoms in Molecules Calculations for Covalent Bonds ⬇️

Basis set and method dependence in atoms in molecules calculations

Binding of X–H to the lone-pair vacancy: Charge-inverted hydrogen bond

Blue-shifting intramolecular C-H...O interactions

Blue-shifting intramolecular CH⋯O(S) contacts in sterically strained systems

Bond paths between distant atoms do not necessarily indicate dominant interactions

Changes in Electron Structure of the Triple Bond in Substituted Acetylene and Diacetylene Derivatives

Charge-inverted hydrogen bond vs. other interactions possessing a hydridic hydrogen atom

Comparative study of geometric and QTAIM-based differences between XH⋯Y intramolecular charge-inverted hydrogen bonds, M1⋯(HX) agostic bonds and M2⋯(η2-XH) σ interactions (X=Si, Ge; Y=Al, Ga; M1=Ti, Co; M2=Mn, Fe, Cr)

Conciliatory Inductive Model Explaining the Origin of Changes in the η(2)-SiH Bond Length Caused by Presence of Strongly Electronegative Atoms X (X = F, Cl) in Cp(OC)2Mn[η(2)-H(SiH3-nXn)] (n = 0-3) Complexes

Counterintuitive bond paths: An intriguing case of the C(NO2)3- ion

Dependence of the substituent energy on the level of theory

Determining Repulsion in Cyclophane Cages

Different Zeroes of Interaction Energies As the Cause of Opposite Results on the Stabilizing Nature of C–H···O Intramolecular Interactions ⬇️

Divalent carbon atom as the proton acceptor in hydrogen bonding

Does the Presence of a Bond Path Really Mean Interatomic Stabilization? The Case of the Ng@Superphane (Ng = He, Ne, Ar, and Kr) Endohedral Complexes

Endo‐ and exohedral complexes of superphane with cations

Energetic and Geometrical Evidence of Nonbonding Character of Some Intramolecular Halogen···Oxygen and Other Y···Y Interactions ⬇️

Estimates of the energy of intramolecular hydrogen bonds

Feynman force components: basis for a solution to the covalent vs. ionic dilemma.

Full vs. constrain geometry optimization in the open–closed method in estimating the energy of intramolecular charge-inverted hydrogen bonds

Geometry- and QTAIM-Based Comparison of Intramolecular Charge-Inverted Hydrogen Bonds, M···(H-Si) "Agostic Bond", and M···(η(2)-SiH) σ Interactions.

Hydride-Triel Bonds

Hydrogen Bonds

In search for a hydride‐carbene bond

Influence of Confinement on Hydrogen Bond Energy. The Case of the FH···NCH Dimer ⬇️

Influence of the external pressure on improper character of intramolecular C–H⋯O interactions

Intramolecular Hydrogen Bonding 2021

Intramolecular charge-inverted hydrogen bond

Linear and nonlinear electric properties and their dependence on the conformation and intramolecular H-bonding: A model study

Nature of Beryllium, Magnesium, and Zinc Bonds in Carbene⋯MX2 (M = Be, Mg, Zn; X = H, Br) Dimers Revealed by the IQA, ETS-NOCV and LED Methods

Nature of a hydride-halogen bond. A SAPT-, QTAIM-, and NBO-based study

Occurrence and predictors of left ventricular systolic dysfunction at hospital discharge and in long-term follow-up after acute myocardial infarction treated with primary percutaneous coronary intervention

On differences in substituent effects in substituted ethene and acetylene derivatives and their boranyl analogs

On the Coexistence of the Carbene⋯H-D Hydrogen Bond and Other Accompanying Interactions in Forty Dimers of N-Heterocyclic-Carbenes (I, IMe, IPr, IBu, IMes, IDipp, IAd; I = imidazol-2-ylidene) and Some Fundamental Proton Donors (HF, HCN, HO, MeOH, N

On the Uselessness of Bond Paths Linking Distant Atoms and on the Violation of the Concept of Privileged Exchange Channels

Percutaneous coronary angioplasty in elderly patients: Assessment of in-hospital outcomes

Physical nature of interactions in charge-inverted hydrogen bonds

Physical nature of silane⋯carbene dimers revealed by state-of-the-art ab initio calculations

Predicted and observed in-hospital mortality after left main coronary artery stenting in 204 patients

QTAIM-based comparison of agostic bonds and intramolecular charge-inverted hydrogen bonds

Red and blue shifted hydridic bonds

Revealing the physical nature and the strength of charge-inverted hydrogen bonds by SAPT(DFT), MP2, SCS-MP2, MP2C, and CCSD(T) methods.

Strength of Si–H ⋯ B charge-inverted hydrogen bonds in 1-silacyclopent-2-enes and 1-silacyclohex-2-enes

Study of Beryllium, Magnesium, and Spodium Bonds to Carbenes and Carbodiphosphoranes

Study of the influence of intermolecular interaction on classical and reverse substituent effects in para-substituted phenylboranes

Systematic studies of the influence of electronegative X (X = F and Cl) substituents on the structure of the Mn–H–Si unit and the strength of the Mn⋯(η2-SiH)σinteraction in Cp(OC) 2 Mn[η2-H(SiH 3−n X n )] (n=0–3) complexes

Ten years of charge-inverted hydrogen bonds

Testing of Exchange-Correlation Functionals of DFT for a Reliable Description of the Electron Density Distribution in Organic Molecules

The Ultrashort Spike-Ring Interaction in Substituted Iron Maiden Molecules

The electronic spectra of aryl olefins: A theoretical study of phenylacetylene

The first theoretical proof of the existence of a hydride-carbene bond

The halogenoxygen interaction in 3-halogenopropenal revisited – The dimer model vs. QTAIM indications

The nature of NO-bonding in N-oxide group

The physical nature of the ultrashort spike–ring interaction in iron maiden molecules

Theoretical Study of N-Heterocyclic-Carbene-ZnX (X = H, Me, Et) Complexes

Theoretical insight into the nature of the intermolecular charge-inverted hydrogen bond

Topology of the magnetically induced current density and proton magnetic shielding in hydrogen bonded systems