List of works - Robert Vianello

A Combined ab initio and Density Functional Study of the Electronic Structure of Thymine and 2-Thiothymine Radicals

article published in 2003

Acidities of azoles in the gas phase and in DMSO: an ab initio and DFT study

Advances in determining the absolute proton affinities of neutral organic molecules in the gas phase and their interpretation: a theoretical account.

scientific article published on 03 August 2012

Amidino substituted 2-aminophenols: biologically important building blocks for the amidino-functionalization of 2-substituted benzoxazoles

scientific article

Amino-Substituted Benzamide Derivatives as Promising Antioxidant Agents: A Combined Experimental and Computational Study

scholarly article by Nataša Perin et al published 15 August 2018 in Chemical Research in Toxicology

Anionic versus Neutral Protonation—An Ab Initio Analysis with a Triadic Formula

article

Aromaticity of Rees-type hydrocarbons—a DFT computational study

Basicity of Amines in the Gas Phase – Analysis of the Base-Strengthening Effect of anN-Trityl Group by Use of a Triadic Formula

article

Binding of cadmium dication to glutathione facilitates cysteine SH deprotonation: A computational DFT study

Colourimetric and fluorimetric metal ion chemosensor based on a benzimidazole functionalised Schiff base

article published in 2018

Comment on the Paper “On the Limits of Highest-Occupied Molecular Orbital Driven Reactions: The Frontier Effective-for-Reaction Molecular Orbital Concept”

article

Computational Insight into the Mechanism of the Irreversible Inhibition of Monoamine Oxidase Enzymes by the Antiparkinsonian Propargylamine Inhibitors Rasagiline and Selegiline

scientific article published on 02 July 2019

Computational Study of the pKa Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B.

scientific article published on 25 April 2012

Computational design of Brønsted neutral organic superbases—[3]iminoradialenes and quinonimines are important synthetic targets

Computer aided design of organic superbases: the role of intramolecular hydrogen bonding

article

Copper(ii) and zinc(ii) complexes of mono- and bis-1,2,3-triazole-substituted heterocyclic ligands

scientific article published on 19 June 2020

Design of Brønsted Neutral Organic Bases and Superbases by Computational DFT Methods: Cyclic and Polycyclic Quinones and [3]Carbonylradialenes

article

Design of Exceptionally Strong Organic Superbases Based on Aromatic Pnictogen Oxides: Computational DFT Analysis of the Oxygen Basicity in the Gas Phase and Acetonitrile Solution

scientific article

Design of Strong, Neutral Organic Superacids: DFT-B3LYP Calculations on Some Isobenzofulvene Derivatives

article

Elementary S N 2 reaction revisited. Effects of solvent and alkyl chain length on kinetics of halogen exchange in haloalkanes elucidated by Empirical Valence Bond simulation

Empirical Valence Bond Simulations Suggest a Direct Hydride Transfer Mechanism for Human Diamine Oxidase.

scientific article published on 2 April 2018

Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine

scientific article published on 11 November 2014

Engineering Neutral Organic Bases and Superbases by Computational DFT Methods – Carbonyl Polyenes

article

Engineering exceptionally strong oxygen superbases with 1,8-diazanaphthalene di-N-oxides

article

Examining Electrostatic Preorganization in Monoamine Oxidases A and B by Structural Comparison and pKa Calculations

article

Experimental and Computational Study of the Antioxidative Potential of Novel Nitro and Amino Substituted Benzimidazole/Benzothiazole-2-Carboxamides with Antiproliferative Activity

scientific article published on 12 October 2019

Exploring the biological promiscuity of high-throughput screening hits through DFT calculations

scientific article

Extending the acidity ladder of neutral organic superacids—a DFT-B3LYP study of deprotonation of nonacyanofluorene

article

Extremal acidity of Rees polycyanated hydrocarbons in the gas phase and DMSO – a density functional study

Fluorescent benzimidazo[1,2-a]quinolines: synthesis, spectroscopic and computational studies of protonation equilibria and metal ion sensitivity

Gas-phase acidity ofpara-substituted benzoic acids-a triadic analysis of substituent effects

Harmicines - harmine and cinnamic acid hybrids as novel antiplasmodial hits

scientific article published on 29 November 2019

High acidity of polycyano azatriquinanes—theoretical prediction by the DFT calculations

How Good Is Koopmans' Approximation? G2(MP2) Study of the Vertical and Adiabatic Ionization Potentials of Some Small Molecules

How are Biogenic Amines Metabolized by Monoamine Oxidases?

article

Hydride Abstraction as the Rate-Limiting Step of the Irreversible Inhibition of Monoamine Oxidase B by Rasagiline and Selegiline: A Computational Empirical Valence Bond Study

scientific article published on 26 August 2020

Hydride Affinities of Borane Derivatives: Novel Approach in Determining the Origin of Lewis Acidity Based on Triadic Formula

article

Hydride Affinities of Some Substituted Alkynes: Prediction by DFT Calculations and Rationalization by Triadic Formula

article

Hydride Affinities of Substituted Alkenes: Their Prediction by Density Functional Calculations and Rationalisation by Triadic Formula

article

Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solu-tion: How Geometric Parameters Influence the Hydrogen Bond Strength

article

Hydrogen bond dynamics of histamine monocation in aqueous solution: Car-Parrinello molecular dynamics and vibrational spectroscopy study

scientific article

Hydrogen bonding in complex of serine with histidine: computational and spectroscopic study of model compounds

article

In search of neutral organic superbases—iminopolyenes and their amino derivatives

article

In search of ultrastrong Brønsted neutral organic superacids: a DFT study on some cyclopentadiene derivatives

scientific article published in November 2004

Indomethacin Increases Quercetin Affinity for Human Serum Albumin: A Combined Experimental and Computational Study and Its Broader Implications

scientific article published on 10 August 2020

Interpretation of Brønsted Acidity by Triadic Paradigm: A G3 Study of Mineral Acids

Irreversible Inhibition of Monoamine Oxidase B by the Antiparkinsonian Medicines Rasagiline and Selegiline: A Computational Study

article

Microsolvation of the histamine monocation in aqueous solution: the effect on structure, hydrogen bonding ability and vibrational spectrum

article

Novel Harmicines with Improved Potency against Plasmodium

scientific article published on 23 September 2020

Novel Insights into the Thioesterolytic Activity of N-Substituted Pyridinium-4-oximes

scientific article published on 21 May 2020

Novel pyrimidine-2,4-dione-1,2,3-triazole and furo[2,3-d]pyrimidine-2-one-1,2,3-triazole hybrids as potential anti-cancer agents: Synthesis, computational and X-ray analysis and biological evaluation.

scientific article

On the Basicity of Conjugated Nitrogen Heterocycles in Different Media

On the atomic additivity of the zero point vibrational energy in molecules

article

Physical origin of chemical phenomena: Interpretation of acidity, basicity, and hydride affinity by trichotomy paradigm

Polycyano Derivatives of some Organic Tri- and Hexacyclic Molecules Are Powerful Super- and Hyperacids in the Gas Phase and DMSO: Computational Study by DFT Approach

article

Quantum-chemical approach to determining the high potency of clorgyline as an irreversible acetylenic monoamine oxidase inhibitor

scientific article published on 2 April 2013

Quest for the Origin of Basicity: Initial vs Final State Effect in Neutral Nitrogen Bases

article

Rees polycyanated hydrocarbons and related compounds are extremely powerful Brønsted superacids in the gas-phase and DMSO—a density functional B3LYP study

article

Relevance of Hydrogen Bonds for the Histamine H2 Receptor-Ligand Interactions: A Lesson from Deuteration

scientific article published on 29 January 2020

Reversible pH switchable aggregation-induced emission of self-assembled benzimidazole-based acrylonitrile dye in aqueous solution

Ring Strain and Other Factors Governing the Basicity of Nitrogen Heterocycles – An Interpretation by Triadic Analysis

Stereochemistry of Hexacoordinated Zn(II), Cu(II), Ni(II), and Co(II) Complexes with Iminodiacetamide Ligands

scientific article published on 27 November 2019

Strong Acidity of Some Polycyclic Aromatic Compounds Annulated to a Cyclopentadiene Moiety and Their Cyano Derivatives - A Density Functional B3LYP Study

article

Superacidity of P(OH)3 and SO(OH)2 derivatives of cyclopentadiene and vinylcyclopentadiene in the gas phase: A computational DFT analysis

article published in 2018

Superbasicity of a bis-guanidino compound with a flexible linker: a theoretical and experimental study

scientific article published in November 2009

Supramolecular Ionic-Liquid Gels with High Ionic Conductivity

article

Supramolecular inter-ionic charge-transfer complexes between derivatives of pyridinium-4-oxime cations and hexacyanoferrate(ii) anions

scholarly article by Blaženka Foretić et al published 2018 in New Journal of Chemistry

Synthesis and characterization of ML and ML2 metal complexes with amino acid substituted bis(2-picolyl)amine ligands

scientific article published on 30 November 2015

Tailoring of strong neutral organic superacids: DFT-B3LYP calculations on some fulvene derivatives

article

Tandem β-elimination/hetero-michael addition rearrangement of an N-alkylated pyridinium oxime to an O-alkylated pyridine oxime ether: an experimental and computational study

scientific article published on 23 January 2015

The Acidity of Brønsted CH Acids in DMSO − The Extreme Acidity of Nonacyanocyclononatetraene

article

The Catalytic Dyad in the SGNH Hydrolase Superfamily: In-depth Insight into Structural Parameters Tuning Catalytic Process of Extracellular Lipase from Streptomyces rimosus.

scientific article published on 14 June 2017

The Chemistry of Neurodegeneration: Kinetic Data and Their Implications

scientific article

The Effect of Deuteration on the H<sub>2</sub> Receptor Histamine Binding Profile: A Computational Insight into Modified Hydrogen Bonding Interactions

scientific article published on 18 December 2020

The Quantum Nature of Drug-Receptor Interactions: Deuteration Changes Binding Affinities for Histamine Receptor Ligands

scientific article

The engineering of powerful non-ionic superacids in silico—a DFT-B3LYP study of open chain polycyanopolyenes

The origin of specificity and insight into recognition between an aminoacyl carrier protein and its partner ligase

article

Towards highly powerful neutral organic superacids—a DFT study of some polycyano derivatives of planar hydrocarbons

article

Transacylation in Ferrocenoyl-Purines. NMR and Computational Study of the Isomerization Mechanism

scientific article published on 12 September 2019

Triadic analysis of substituent effects—gas-phase acidity of para-substituted phenols

article

Tuneable solid-state emitters based on benzimidazole derivatives: Aggregation induced red emission and mechanochromism of D-π-A fluorophores

What a Difference a Methyl Group Makes: The Selectivity of Monoamine Oxidase B Towards Histamine and N-Methylhistamine

scientific article published on 3 January 2017

List of works by Robert Vianello

A Combined ab initio and Density Functional Study of the Electronic Structure of Thymine and 2-Thiothymine Radicals

Acidities of azoles in the gas phase and in DMSO: an ab initio and DFT study

Advances in determining the absolute proton affinities of neutral organic molecules in the gas phase and their interpretation: a theoretical account.

Amidino substituted 2-aminophenols: biologically important building blocks for the amidino-functionalization of 2-substituted benzoxazoles

Amino-Substituted Benzamide Derivatives as Promising Antioxidant Agents: A Combined Experimental and Computational Study

Anionic versus Neutral Protonation—An Ab Initio Analysis with a Triadic Formula

Aromaticity of Rees-type hydrocarbons—a DFT computational study

Basicity of Amines in the Gas Phase – Analysis of the Base-Strengthening Effect of anN-Trityl Group by Use of a Triadic Formula

Binding of cadmium dication to glutathione facilitates cysteine SH deprotonation: A computational DFT study

Colourimetric and fluorimetric metal ion chemosensor based on a benzimidazole functionalised Schiff base

Comment on the Paper “On the Limits of Highest-Occupied Molecular Orbital Driven Reactions: The Frontier Effective-for-Reaction Molecular Orbital Concept”

Computational Insight into the Mechanism of the Irreversible Inhibition of Monoamine Oxidase Enzymes by the Antiparkinsonian Propargylamine Inhibitors Rasagiline and Selegiline

Computational Study of the pKa Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B.

Computational design of Brønsted neutral organic superbases—[3]iminoradialenes and quinonimines are important synthetic targets

Computer aided design of organic superbases: the role of intramolecular hydrogen bonding

Copper(ii) and zinc(ii) complexes of mono- and bis-1,2,3-triazole-substituted heterocyclic ligands

Design of Brønsted Neutral Organic Bases and Superbases by Computational DFT Methods: Cyclic and Polycyclic Quinones and [3]Carbonylradialenes

Design of Exceptionally Strong Organic Superbases Based on Aromatic Pnictogen Oxides: Computational DFT Analysis of the Oxygen Basicity in the Gas Phase and Acetonitrile Solution

Design of Strong, Neutral Organic Superacids: DFT-B3LYP Calculations on Some Isobenzofulvene Derivatives

Elementary S N 2 reaction revisited. Effects of solvent and alkyl chain length on kinetics of halogen exchange in haloalkanes elucidated by Empirical Valence Bond simulation

Empirical Valence Bond Simulations Suggest a Direct Hydride Transfer Mechanism for Human Diamine Oxidase.

Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine

Engineering Neutral Organic Bases and Superbases by Computational DFT Methods – Carbonyl Polyenes

Engineering exceptionally strong oxygen superbases with 1,8-diazanaphthalene di-N-oxides

Examining Electrostatic Preorganization in Monoamine Oxidases A and B by Structural Comparison and pKa Calculations

Experimental and Computational Study of the Antioxidative Potential of Novel Nitro and Amino Substituted Benzimidazole/Benzothiazole-2-Carboxamides with Antiproliferative Activity

Exploring the biological promiscuity of high-throughput screening hits through DFT calculations

Extending the acidity ladder of neutral organic superacids—a DFT-B3LYP study of deprotonation of nonacyanofluorene

Extremal acidity of Rees polycyanated hydrocarbons in the gas phase and DMSO – a density functional study

Fluorescent benzimidazo[1,2-a]quinolines: synthesis, spectroscopic and computational studies of protonation equilibria and metal ion sensitivity

Gas-phase acidity ofpara-substituted benzoic acids-a triadic analysis of substituent effects

Harmicines - harmine and cinnamic acid hybrids as novel antiplasmodial hits

High acidity of polycyano azatriquinanes—theoretical prediction by the DFT calculations

How Good Is Koopmans' Approximation? G2(MP2) Study of the Vertical and Adiabatic Ionization Potentials of Some Small Molecules

How are Biogenic Amines Metabolized by Monoamine Oxidases?

Hydride Abstraction as the Rate-Limiting Step of the Irreversible Inhibition of Monoamine Oxidase B by Rasagiline and Selegiline: A Computational Empirical Valence Bond Study

Hydride Affinities of Borane Derivatives: Novel Approach in Determining the Origin of Lewis Acidity Based on Triadic Formula

Hydride Affinities of Some Substituted Alkynes: Prediction by DFT Calculations and Rationalization by Triadic Formula

Hydride Affinities of Substituted Alkenes: Their Prediction by Density Functional Calculations and Rationalisation by Triadic Formula

Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solu-tion: How Geometric Parameters Influence the Hydrogen Bond Strength

Hydrogen bond dynamics of histamine monocation in aqueous solution: Car-Parrinello molecular dynamics and vibrational spectroscopy study

Hydrogen bonding in complex of serine with histidine: computational and spectroscopic study of model compounds

In search of neutral organic superbases—iminopolyenes and their amino derivatives

In search of ultrastrong Brønsted neutral organic superacids: a DFT study on some cyclopentadiene derivatives

Indomethacin Increases Quercetin Affinity for Human Serum Albumin: A Combined Experimental and Computational Study and Its Broader Implications

Interpretation of Brønsted Acidity by Triadic Paradigm: A G3 Study of Mineral Acids

Irreversible Inhibition of Monoamine Oxidase B by the Antiparkinsonian Medicines Rasagiline and Selegiline: A Computational Study

Microsolvation of the histamine monocation in aqueous solution: the effect on structure, hydrogen bonding ability and vibrational spectrum

Novel Harmicines with Improved Potency against Plasmodium

Novel Insights into the Thioesterolytic Activity of N-Substituted Pyridinium-4-oximes

Novel pyrimidine-2,4-dione-1,2,3-triazole and furo[2,3-d]pyrimidine-2-one-1,2,3-triazole hybrids as potential anti-cancer agents: Synthesis, computational and X-ray analysis and biological evaluation.

On the Basicity of Conjugated Nitrogen Heterocycles in Different Media

On the atomic additivity of the zero point vibrational energy in molecules

Physical origin of chemical phenomena: Interpretation of acidity, basicity, and hydride affinity by trichotomy paradigm

Polycyano Derivatives of some Organic Tri- and Hexacyclic Molecules Are Powerful Super- and Hyperacids in the Gas Phase and DMSO: Computational Study by DFT Approach

Quantum-chemical approach to determining the high potency of clorgyline as an irreversible acetylenic monoamine oxidase inhibitor

Quest for the Origin of Basicity: Initial vs Final State Effect in Neutral Nitrogen Bases

Rees polycyanated hydrocarbons and related compounds are extremely powerful Brønsted superacids in the gas-phase and DMSO—a density functional B3LYP study

Relevance of Hydrogen Bonds for the Histamine H2 Receptor-Ligand Interactions: A Lesson from Deuteration

Reversible pH switchable aggregation-induced emission of self-assembled benzimidazole-based acrylonitrile dye in aqueous solution

Ring Strain and Other Factors Governing the Basicity of Nitrogen Heterocycles – An Interpretation by Triadic Analysis

Stereochemistry of Hexacoordinated Zn(II), Cu(II), Ni(II), and Co(II) Complexes with Iminodiacetamide Ligands

Strong Acidity of Some Polycyclic Aromatic Compounds Annulated to a Cyclopentadiene Moiety and Their Cyano Derivatives - A Density Functional B3LYP Study

Superacidity of P(OH)3 and SO(OH)2 derivatives of cyclopentadiene and vinylcyclopentadiene in the gas phase: A computational DFT analysis

Superbasicity of a bis-guanidino compound with a flexible linker: a theoretical and experimental study

Supramolecular Ionic-Liquid Gels with High Ionic Conductivity

Supramolecular inter-ionic charge-transfer complexes between derivatives of pyridinium-4-oxime cations and hexacyanoferrate(ii) anions

Synthesis and characterization of ML and ML2 metal complexes with amino acid substituted bis(2-picolyl)amine ligands

Tailoring of strong neutral organic superacids: DFT-B3LYP calculations on some fulvene derivatives

Tandem β-elimination/hetero-michael addition rearrangement of an N-alkylated pyridinium oxime to an O-alkylated pyridine oxime ether: an experimental and computational study

The Acidity of Brønsted CH Acids in DMSO − The Extreme Acidity of Nonacyanocyclononatetraene

The Catalytic Dyad in the SGNH Hydrolase Superfamily: In-depth Insight into Structural Parameters Tuning Catalytic Process of Extracellular Lipase from Streptomyces rimosus.

The Chemistry of Neurodegeneration: Kinetic Data and Their Implications

The Effect of Deuteration on the H<sub>2</sub> Receptor Histamine Binding Profile: A Computational Insight into Modified Hydrogen Bonding Interactions

The Quantum Nature of Drug-Receptor Interactions: Deuteration Changes Binding Affinities for Histamine Receptor Ligands

The engineering of powerful non-ionic superacids in silico—a DFT-B3LYP study of open chain polycyanopolyenes

The origin of specificity and insight into recognition between an aminoacyl carrier protein and its partner ligase

Towards highly powerful neutral organic superacids—a DFT study of some polycyano derivatives of planar hydrocarbons

Transacylation in Ferrocenoyl-Purines. NMR and Computational Study of the Isomerization Mechanism