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A Combined Charge and Energy Decomposition Scheme for Bond Analysis

Journal of chemical theory and computation, 2009-04, Vol.5 (4), p.962-975

2009

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Bonding in Ammonia Borane: An Analysis Based on the Natural Orbitals for Chemical Valence and the Extended Transition State Method (ETS-NOCV)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-12, Vol.115 (51), p.14708-14716

Mitoraj, Mariusz Paweł

2011

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Donor–Acceptor Properties of Ligands from the Natural Orbitals for Chemical Valence

Organometallics, 2007-12, Vol.26 (26), p.6576-6580

2007

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On the Stability of Cis- and Trans-2-Butene Isomers. An Insight Based on the FAMSEC, IQA, and ETS-NOCV Schemes

Journal of computational chemistry, 2016-12, Vol.37 (32), p.2783-2798

2016

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

Journal of molecular modeling, 2007-02, Vol.13 (2), p.347-355

2007

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On the Nature of the Agostic Bond between Metal Centers and β-Hydrogen Atoms in Alkyl Complexes. An Analysis Based on the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme (ETS-NOCV)

Organometallics, 2009-07, Vol.28 (13), p.3727-3733

2009

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

Journal of molecular modeling, 2008-08, Vol.14 (8), p.681-687

2008

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The strongest dative bond in main-group compounds. Theoretical study of OAeF- (Ae = Be – Ba)

Physical chemistry chemical physics : PCCP, 2024-09

2024

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Clarifying notes on the bonding analysis adopted by the energy decomposition analysis

Physical chemistry chemical physics : PCCP, 2022-07, Vol.24 (26), p.15726-15735

2022

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

The journal of physical chemistry. B, 2017-05, Vol.121 (17), p.4554-4561

2017

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

Inorganic chemistry, 2011-03, Vol.50 (6), p.2168-2174

2011

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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

International journal of molecular sciences, 2022-12, Vol.23 (23), p.14668

2022

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

Inorganic chemistry, 2010-01, Vol.49 (2), p.578-582

2010

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-01, Vol.124 (1), p.63-73

2020

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-08, Vol.114 (33), p.8581-8590

2010

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Solvent-Induced Formation of Novel Ni(II) Complexes Derived from Bis-Thiosemicarbazone Ligand: An Insight from Experimental and Theoretical Investigations

International journal of molecular sciences, 2021-05, Vol.22 (10), p.5337

2021

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Tetrel bonding stabilization of a new coordination polymer constructed from lead() azide and 1-(pyridin-2-yl)ethylidenepicolinohydrazide

CrystEngComm, 2023-09, Vol.25 (36), p.51-518

2023

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

Inorganic chemistry, 2017-08, Vol.56 (16), p.9698-9709

2017

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Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling

Molecules (Basel, Switzerland), 2021-03, Vol.26 (6), p.1511

2021

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An extended supramolecular coordination compound produced from PbCl2 and N′-isonicotinoylpicolinohydrazonamide

CrystEngComm, 2024-02, Vol.26 (9), p.1252-1260

2024

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Ratiometric sensing of lysine through the formation of the pyrene excimer: experimental and computational studies

Chemical communications (Cambridge, England), 2015-05, Vol.51 (40), p.8536-8539

2015

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

Journal of molecular modeling, 2013-11, Vol.19 (11), p.4681-4688

2013

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Origin of Binding of Ammonia–Borane to Transition-Metal-Based Catalysts: An Insight from the Charge and Energy Decomposition Method ETS-NOCV

Organometallics, 2013-08, Vol.32 (15), p.4103-4113

2013

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From Saturated BN Compounds to Isoelectronic BN/CC Counterparts: An Insight from Computational Perspective

Chemistry : a European journal, 2015-10, Vol.21 (43), p.15299-15307

2015

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ETS-NOCV description of σ-hole bonding

Journal of molecular modeling, 2013-07, Vol.19 (7), p.2747-2758

2013

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A Combined Charge and Energy Decomposition Scheme for Bond Analysis

Bonding in Ammonia Borane: An Analysis Based on the Natural Orbitals for Chemical Valence and the Extended Transition State Method (ETS-NOCV)

Donor–Acceptor Properties of Ligands from the Natural Orbitals for Chemical Valence

On the Stability of Cis- and Trans-2-Butene Isomers. An Insight Based on the FAMSEC, IQA, and ETS-NOCV Schemes

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

On the Nature of the Agostic Bond between Metal Centers and β-Hydrogen Atoms in Alkyl Complexes. An Analysis Based on the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme (ETS-NOCV)

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

The strongest dative bond in main-group compounds. Theoretical study of OAeF- (Ae = Be – Ba)

Clarifying notes on the bonding analysis adopted by the energy decomposition analysis

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

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

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

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

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

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

Solvent-Induced Formation of Novel Ni(II) Complexes Derived from Bis-Thiosemicarbazone Ligand: An Insight from Experimental and Theoretical Investigations

Tetrel bonding stabilization of a new coordination polymer constructed from lead() azide and 1-(pyridin-2-yl)ethylidenepicolinohydrazide

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

Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling

An extended supramolecular coordination compound produced from PbCl2 and N′-isonicotinoylpicolinohydrazonamide

Ratiometric sensing of lysine through the formation of the pyrene excimer: experimental and computational studies

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

Origin of Binding of Ammonia–Borane to Transition-Metal-Based Catalysts: An Insight from the Charge and Energy Decomposition Method ETS-NOCV

From Saturated BN Compounds to Isoelectronic BN/CC Counterparts: An Insight from Computational Perspective

ETS-NOCV description of σ-hole bonding

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