Lista de obras -

1,3 Geminal interactions as the possible trend setting factors for C-H and C-C bond energies in alkanes. Support from a density functional theory based bond energy decomposition study

artículo científico publicado en 2006

A coumarin-based "turn-on" fluorescent sensor for the determination of Al3+: single crystal X-ray structure and cell staining properties.

artículo científico publicado en 2013

Alternative Route Toward Nitrones: Experimental and Theoretical Findings

artículo científico publicado en 2017

An anion induced multisignaling probe for Hg(2+) and its application for fish kidney and liver tissue imaging studies

artículo científico publicado en 2015

Applications of natural orbitals for chemical valence in a description of bonding in conjugated molecules

artículo científico publicado en 2008

Binding of polar monomers in the complexes with organometallic ethylene polymerization catalysts — Natural orbitals for chemical valence and energy decomposition analysis

Bond orbitals from chemical valence theory

artículo científico publicado en 2008

CdS Nanoparticles Fabricated from the Single-Source Precursor [Cd{Et2NC(S)NP(S)(OiPr)2}2]: In Depth Experimental and Theoretical Studies

artículo científico publicado en 2016

Complexation properties of N-thiophosphorylated thiourea 2-PyNHC(S)NHP(S)(OiPr)2 towards Ni(II).

artículo científico publicado en 2013

Crucial Influence of the Intramolecular Hydrogen Bond on the Coordination Mode of RC(S)NHP(S)(OiPr)2in Homoleptic Complexes with NiII

DFT studies on isomerization reactions in the copolymerization of ethylene and methyl acrylate catalyzed by Ni-diimine and Pd-diimine complexes

artículo científico publicado en 2005

ETS-NOCV description of σ-hole bonding ⬇️

artículo científico publicado el 30 de septiembre de 2012

Electronic view on ethene adsorption in Cu(I) exchanged zeolites

artículo científico publicado en 2010

Exploring a reaction mechanism for acetato ligand replacement in paddlewheel tetrakisacetatodirhodium (II,II) complex by ammonia: computational density functional theory study

artículo científico publicado en 2011

Extended lead(ii) architectures engineered via tetrel bonding interactions

Formation of active species from ruthenium alkylidene catalysts-an insight from computational perspective

scientific article published on 07 November 2019

Half-Metallocene Titanium(IV) Phenyl Phenoxide for High Temperature Olefin Polymerization: Ortho-Substituent Effect at Ancillaryo-Phenoxy Ligand for Enhanced Catalytic Performance

scholarly article by Tae-Jin Kim et al published 22 September 2009 in Macromolecules

Influence of CH2Cl2for the structure stabilization of the NiIIcomplex [Ni{6-MeO(O)CC6H4NHC(S)NP(S)(OiPr)2-1,5-S,S′}2]·CH2Cl2

Influence of the Homopolar Dihydrogen Bonding C-H⋅⋅⋅H-C on Coordination Geometry: Experimental and Theoretical Studies

artículo científico publicado en 2015

Intramolecular hydrogen bonding controls 1,3-N,S- vs. 1,5-S,S′-coordination in NiII complexes of N-thiophosphorylated thioureas RNHC(S)NHP(S)(OiPr)2

artículo científico publicado en 2011

Kinetic and Potential Energy Contributions to a Chemical Bond from the Charge and Energy Decomposition Scheme of Extended Transition State Natural Orbitals for Chemical Valence

scientific article published on 15 May 2019

Lead(ii) coordination polymers driven by pyridine-hydrazine donors: from anion-guided self-assembly to structural features

artículo científico publicado en 2020

Ligand-Driven Coordination Sphere-Induced Engineering of Hybride Materials Constructed from PbCl2 and Bis-Pyridyl Organic Linkers for Single-Component Light-Emitting Phosphors.

artículo científico publicado en 2017

Metal ion influences distortion of the ligand in the structure of [M{2-MeO(O)CC6H4NHC(S)NP(S)(OiPr)2}2] (M = Zn(II), Cd(II)) complexes: a driving force for intermolecular aggregation

artículo científico publicado en 2015

Multiple Boron−Boron Bonds in Neutral Molecules: An Insight from the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme ⬇️

artículo científico publicado el 11 de febrero de 2011

Natural orbitals for chemical valence as descriptors of chemical bonding in transition metal complexes

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 the water/aromatic parallel alignment interactions

artículo científico publicado en 2014

Nucleic Acid Quadruplexes Based on 8-Halo-9-deazaxanthines: Energetics and Noncovalent Interactions in Quadruplex Stems

article

On the origin of internal rotation in ammonia borane

artículo científico publicado en 2014

Origin of Hydrocarbons Stability from a Computational Perspective: A Case Study of Ortho-Xylene Isomers

scientific article published on 14 February 2020

Origin of Remarkably Different Acidity of Hydroxycoumarins-Joint Experimental and Theoretical Studies

artículo científico publicado en 2017

Palladium catalysts for dehydrogenation of ammonia borane with preferential B-H activation

scientific article published on 01 July 2010

Photobleaching of pheomelanin increases its phototoxic potential: Physicochemical studies of synthetic pheomelanin subjected to aerobic photolysis

artículo científico publicado en 2018

Polar protic solvent-trapping polymorphism of the HgII-hydrazone coordination polymer: experimental and theoretical findings

QTAIM and ETS-NOCV analyses of intramolecular CH···HC interactions in metal complexes

artículo científico publicado en 2011

Quasi-aromatic Möbius Metal Chelates.

artículo científico publicado en 2018

Role of Ancillary Ligands in a Description of Copper(I)−Bis(trimethylsilyl)acetylene bonding. A Theoretical Study

scholarly article by Monika Srebro & Mariusz Mitoraj published 13 July 2009 in Organometallics

Solvent-induced 1,3-N,S- vs. 1,5-S,S′-coordination in the NiII complex [Ni{p-Me2NC6H4NHC(S)NP(S)(OiPr)2}2]

Sterically less-hindered half-titanocene(IV) phenoxides: ancillary-ligand effect on mono-, bis-, and tris(2-alkyl-/arylphenoxy) titanium(IV) chloride complexes

artículo científico publicado en 2010

Substituent Effect on Conformational Preferences in Ground and Excited States of Selected Schiff Bases: An Insight from Theoretical Calculations

artículo científico publicado en 2019

Supramolecular Coordination Complexes of theN-Thiophosphorylated 2,5-Dithiobiurea [NHC(S)NHP(S)(OiPr)2]2with ZnIIand CdIIIons - Cation-Induced Dinuclear Mesocate Structure versus Tetranuclear Nanoscaled Aggregate

Theoretical Analysis of the Resonance Assisted Hydrogen Bond Based on the Combined Extended Transition State Method and Natural Orbitals for Chemical Valence Scheme†

article

Theoretical description of bonding in cis-W(CO)(4)(piperidine)(2) and its dimer.

artículo científico publicado en 2009

Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV) ⬇️

artículo científico publicado el 6 de junio de 2012

Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV).

artículo científico publicado en 2010

Thermodynamics of acid-base dissociation of several cathinones and 1-phenylethylamine, studied by an accurate capillary electrophoresis method free from the Joule heating impact

artículo científico publicado en 2018

σ-Donor and π-Acceptor Properties of Phosphorus Ligands: An Insight from the Natural Orbitals for Chemical Valence

scientific article published on 01 January 2010

Lista de obras de

1,3 Geminal interactions as the possible trend setting factors for C-H and C-C bond energies in alkanes. Support from a density functional theory based bond energy decomposition study

A coumarin-based "turn-on" fluorescent sensor for the determination of Al3+: single crystal X-ray structure and cell staining properties.

Alternative Route Toward Nitrones: Experimental and Theoretical Findings

An anion induced multisignaling probe for Hg(2+) and its application for fish kidney and liver tissue imaging studies

Applications of natural orbitals for chemical valence in a description of bonding in conjugated molecules

Binding of polar monomers in the complexes with organometallic ethylene polymerization catalysts — Natural orbitals for chemical valence and energy decomposition analysis

Bond orbitals from chemical valence theory

CdS Nanoparticles Fabricated from the Single-Source Precursor [Cd{Et2NC(S)NP(S)(OiPr)2}2]: In Depth Experimental and Theoretical Studies

Complexation properties of N-thiophosphorylated thiourea 2-PyNHC(S)NHP(S)(OiPr)2 towards Ni(II).

Crucial Influence of the Intramolecular Hydrogen Bond on the Coordination Mode of RC(S)NHP(S)(OiPr)2in Homoleptic Complexes with NiII

DFT studies on isomerization reactions in the copolymerization of ethylene and methyl acrylate catalyzed by Ni-diimine and Pd-diimine complexes

ETS-NOCV description of σ-hole bonding ⬇️

Electronic view on ethene adsorption in Cu(I) exchanged zeolites

Exploring a reaction mechanism for acetato ligand replacement in paddlewheel tetrakisacetatodirhodium (II,II) complex by ammonia: computational density functional theory study

Extended lead(ii) architectures engineered via tetrel bonding interactions

Formation of active species from ruthenium alkylidene catalysts-an insight from computational perspective

Half-Metallocene Titanium(IV) Phenyl Phenoxide for High Temperature Olefin Polymerization: Ortho-Substituent Effect at Ancillaryo-Phenoxy Ligand for Enhanced Catalytic Performance

Influence of CH2Cl2for the structure stabilization of the NiIIcomplex [Ni{6-MeO(O)CC6H4NHC(S)NP(S)(OiPr)2-1,5-S,S′}2]·CH2Cl2

Influence of the Homopolar Dihydrogen Bonding C-H⋅⋅⋅H-C on Coordination Geometry: Experimental and Theoretical Studies

Intramolecular hydrogen bonding controls 1,3-N,S- vs. 1,5-S,S′-coordination in NiII complexes of N-thiophosphorylated thioureas RNHC(S)NHP(S)(OiPr)2

Kinetic and Potential Energy Contributions to a Chemical Bond from the Charge and Energy Decomposition Scheme of Extended Transition State Natural Orbitals for Chemical Valence

Lead(ii) coordination polymers driven by pyridine-hydrazine donors: from anion-guided self-assembly to structural features

Ligand-Driven Coordination Sphere-Induced Engineering of Hybride Materials Constructed from PbCl2 and Bis-Pyridyl Organic Linkers for Single-Component Light-Emitting Phosphors.

Metal ion influences distortion of the ligand in the structure of [M{2-MeO(O)CC6H4NHC(S)NP(S)(OiPr)2}2] (M = Zn(II), Cd(II)) complexes: a driving force for intermolecular aggregation

Multiple Boron−Boron Bonds in Neutral Molecules: An Insight from the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme ⬇️

Natural orbitals for chemical valence as descriptors of chemical bonding in transition metal complexes

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 the water/aromatic parallel alignment interactions

Nucleic Acid Quadruplexes Based on 8-Halo-9-deazaxanthines: Energetics and Noncovalent Interactions in Quadruplex Stems

On the origin of internal rotation in ammonia borane

Origin of Hydrocarbons Stability from a Computational Perspective: A Case Study of Ortho-Xylene Isomers

Origin of Remarkably Different Acidity of Hydroxycoumarins-Joint Experimental and Theoretical Studies

Palladium catalysts for dehydrogenation of ammonia borane with preferential B-H activation

Photobleaching of pheomelanin increases its phototoxic potential: Physicochemical studies of synthetic pheomelanin subjected to aerobic photolysis

Polar protic solvent-trapping polymorphism of the HgII-hydrazone coordination polymer: experimental and theoretical findings

QTAIM and ETS-NOCV analyses of intramolecular CH···HC interactions in metal complexes

Quasi-aromatic Möbius Metal Chelates.

Role of Ancillary Ligands in a Description of Copper(I)−Bis(trimethylsilyl)acetylene bonding. A Theoretical Study

Solvent-induced 1,3-N,S- vs. 1,5-S,S′-coordination in the NiII complex [Ni{p-Me2NC6H4NHC(S)NP(S)(OiPr)2}2]

Sterically less-hindered half-titanocene(IV) phenoxides: ancillary-ligand effect on mono-, bis-, and tris(2-alkyl-/arylphenoxy) titanium(IV) chloride complexes

Substituent Effect on Conformational Preferences in Ground and Excited States of Selected Schiff Bases: An Insight from Theoretical Calculations

Supramolecular Coordination Complexes of theN-Thiophosphorylated 2,5-Dithiobiurea [NHC(S)NHP(S)(OiPr)2]2with ZnIIand CdIIIons - Cation-Induced Dinuclear Mesocate Structure versus Tetranuclear Nanoscaled Aggregate

Theoretical Analysis of the Resonance Assisted Hydrogen Bond Based on the Combined Extended Transition State Method and Natural Orbitals for Chemical Valence Scheme†

Theoretical description of bonding in cis-W(CO)(4)(piperidine)(2) and its dimer.

Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV) ⬇️

Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV).

Thermodynamics of acid-base dissociation of several cathinones and 1-phenylethylamine, studied by an accurate capillary electrophoresis method free from the Joule heating impact

σ-Donor and π-Acceptor Properties of Phosphorus Ligands: An Insight from the Natural Orbitals for Chemical Valence