Publications

M. Jabłoński, Molecules 29 (2024) 601

Characteristics of Intermolecular Interactions between Encapsulated Molecules and the Lantern-Like Carcerand Superphanes

Special Issue: Gulliver in the Country of Lilliput: An Interplay of Noncovalent Interactions (Volume II)

M. Jabłoński, Molecules 28 (2023) 6353

Bader’s Topological Bond Path Does Not Necessarily Indicate Stabilizing Interaction—Proof Studies Based on the Ng@[3n]cyclophane Endohedral Complexes

Special Issue: Fundamental Aspects of Chemical Bonding

M. Jabłoński, Int. J. Mol. Sci. 24 (2023) 9057

Halogen Bond to Experimentally Significant N-Heterocyclic Carbenes (I, IMe2, IiPr2, ItBu2, IPh2, IMes2, IDipp2, IAd2; I = Imidazol-2-ylidene)

Special Issue: Non-covalent Interactions in Coordination and Organometallic Chemistry

M. Jabłoński, Molecules 28 (2023) 2244

The Ultrashort Spike–Ring Interaction in Substituted Iron Maiden Molecules

Special Issue: Endohedral Chemistry

M. Jabłoński (Ed.) Hydrogen Bonds, MDPI, Basel, 2023

M. Jabłoński, Molecules 28 (2023) 1616

Hydrogen Bonds

Topical Collection: Hydrogen Bonds

M. Domagała, M. Jabłoński, A. T. Dubis, M. Zabel, A. Pfitzner, M. Palusiak, Int. J. Mol. Sci. 23 (2022) 14719

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

Special Issue: Closed Shell Interactions in the Perspective of Static and Dynamical Quantum Methods: From Small to Large Molecules

F. Sagan, M. Mitoraj, M. Jabłoński, Int. J. Mol. Sci. 23 (2022) 14668

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

Special Issue: Molecular Structure, Electronic and Vibrational Spectra Theoretical Calculations in Materials Sciences

M. Jabłoński, Molecules 27 (2022) 5712

On the Coexistence of the Carbene···H-D Hydrogen Bond and Other Accompanying Interactions in Forty Dimers of N-Heterocyclic-Carbenes (I, IMe2, IiPr2, ItBu2, IMes2, IDipp2, IAd2; I = imidazol-2-ylidene) and Some Fundamental Proton Donors (HF, HCN, H2O, MeOH, NH3)

Topical Collection: Hydrogen Bonds

M. Jabłoński, Molecules 27 (2022) 3969

Determining Repulsion in Cyclophane Cages

Special Issue: Endohedral Chemistry

M. Jabłoński, J. Comput. Chem.  43 (2022) 1206-1220

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

M. Jabłoński, J. Comput. Chem.  43 (2022) 1120-1133

Endo- and exohedral complexes of superphane with cations

M. Jabłoński, Symmetry  13 (2021) 2241

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

Special Issue: Exploring Inter- and Intramolecular Interactions as Building Blocks of Larger Systems 

M. Jabłoński (Ed.) Intramolecular Hydrogen Bonding 2021., MDPI, Basel, 2021

M. Jabłoński, Molecules 26 (2021) 6319

Intramolecular Hydrogen Bonding 2021

Special Issue: Intramolecular Hydrogen Bonding 2021

M. Jabłoński, Materials 14 (2021) 6147

Theoretical Study of N-Heterocyclic-Carbene–ZnX2 (X = H, Me, Et) Complexes 

Special Issue: Advances in Organocatalysts: Synthesis and Applications

M. Jabłoński, T. M. Krygowski, J. Comput. Chem. 42 (2021) 2079-2088

Dependence of the substituent energy of the level of theory

M. Jabłoński, Molecules 26 (8) (2021) 2275

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

Special Issue: Chemical Bonding: A Commemorative Special Issue Honoring Professor Linus Pauling

M. Jabłoński, T. M. Krygowski, Chem. Phys. Lett. 771 (2021) 138464

Energetic characteristics of the substituents in para- and meta-substituted derivatives of benzoic acids

M. Jabłoński, T. M. Krygowski, Struct. Chem. 32 (2021) 285-296

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

M. Jabłoński, Molecules, 25 (23) (2020) 5512

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

Special Issue: Intramolecular Hydrogen Bonding 2021

M. Jabłoński, Chem. Phys. Lett. 759 (2020) 137946

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

M. Jabłoński, T. M. Krygowski, ChemPhysChem 21 (2020) 1847-1857

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

M. Jabłoński, T. M. Krygowski, New. J. Chem. 44 (2020) 9656-9670

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

M. Jabłoński, Struct. Chem. 31 (2020) 61–80 

Ten years of charge-inverted hydrogen bonds

S. Yourdkhani, M. Jabłoński, J. Comput. Chem. 40 (2019) 2643-2652 

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

C. Honacker, B. Kappelt, M. Jabłoński, A. Hepp, M. Layh, F. Rogel, W. Uhl, Eur. J. Inorg. Chem. 28 (2019) 3287-3300 

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

M. Jabłoński, ChemistryOpen, 8 (2019) 497-507

On the uselessness of bond paths linking distant atoms and on the violation of the concept of privileged exchange channels

M. Jabłoński, J. Phys. Org. Chem. 32 (2019) e3949

In search for a hydride-carbene bond

M. Jabłoński, J. Comput. Chem., 39 (2018) 2183-2195

Bond paths between distant atoms do not necessarily indicate dominant interactions

M. Jabłoński, Chem. Phys. Lett., 710 (2018) 78-83

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

M. Jabłoński, J. Comput. Chem., 39 (2018) 1177-1191

Hydride-triel bonds

S. Yourdkhani, M. Jabłoński, J. Echeverria, Phys. Chem. Chem. Phys. 19 (2017) 28044-28055

Attractive PH...HP interactions revealed by state-of-the-art ab initio calculations

M. Jabłoński, Struct. Chem. 28 (2017) 1697-1706

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

S. Yourdkhani, M. Jabłoński, J. Comput. Chem. 38 (2017) 773-780

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

M. Jabłoński, Comput. Theoret. Chem. 1096 (2016) 54-65

Comparative study of geometric and QTAIM-based differences between X-H···Y intramolecular charge-inverted hydrogen bonds, M1···(H-X) agostic bonds and M2···(eta2-XH) sigma interactions (X = Si, Ge; Y = Al, Ga; M1 = Ti, Co; M2 = Mn, Fe, Cr)

 J. Dominikowska, M. Jabłoński, M. Palusiak, Phys. Chem. Chem. Phys. 18 (2016) 25022-25026

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

M. Jabłoński, J. Phys. Chem. A 120 (2016) 4211-4222

Conciliatory Inductive Model Explaining the Origin of Changes in the eta2-SiH Bond Length Caused by Presence of Strongly Electronegative Atoms X (X = F, Cl) in Cp(OC)2Mn[eta2-H(SiH3-nXn)] (n = 0-3) Complexes

M. Jabłoński, Comput. Theoret. Chem. 1076 (2016) 51-56

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···(eta2-SiH) sigma interaction in Cp(OC)2Mn[eta2-H(SiH3-nXn)] (n = 0 - 3) complexes

M. Jabłoński, J. Phys. Chem. A 119 (2015) 11384-11396

Geometry- and QTAIM-Based Comparison of Intramolecular Charge-Inverted Hydrogen Bonds, M···(H-Si) 'Agostic Bonds', and M···(eta2-SiH) sigma Interactions

M.  Łukomska, A. J. Rybarczyk-Pirek, M. Jabłoński, M. Palusiak, Phys. Chem. Chem. Phys. 17 (2015) 16375-16387

The nature of NO-bonding in N-oxide group

M. Jabłoński, J. Phys. Chem. A 119 (2015) 4993-5008

QTAIM-Based Comparison of Agostic Bonds and Intramolecular Charge-Inverted Hydrogen Bonds

G. Monaco, P. Della Porta, M. Jabłoński, R. Zanasi, Phys. Chem. Chem. Phys. 17 (2015) 5966-5972

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

M. Jabłoński, J. Comput. Chem. 35 (2014) 1739-1747

Red and Blue Shifted Hydridic Bonds

M. Jabłoński, Chem. Phys. 433 (2014) 76-84

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

M. Jabłoński, G. Monaco, J. Chem. Inf. Model. 53 (2013) 1661-1675

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

M. Jabłoński, M. Palusiak, Chem. Phys. 415 (2013) 207-213

The halogen···oxygen interaction in 3-halogenopropenal revisited - the dimer model vs. QTAIM indications

M. Jabłoński, W. A. Sokalski, Chem. Phys. Lett. 552 (2012) 156-161

Physical nature of interactions in charge-inverted hydrogen bonds

M. Jabłoński, Comput. Theor. Chem. 998 (2012) 39-45

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

Special Issue: Non-covalent interactions and hydrogen bonding: commonalities and differences

M. Jabłoński, J. Phys. Chem. A, 116 (2012) 3753-3764

Energetic and Geometrical Evidence of Non-Bonding Character of Some Intramolecular Halogen···Oxygen and Other Y···Y Interactions

M. Jabłoński, M. Palusiak, J. Phys. Chem. A 116 (2012) 2322-2332

Nature of a Hydride-Halogen Bond. A SAPT-, QTAIM-, and NBO-Based Study

M. Jabłoński, M. Palusiak, J. Phys. Chem. A 114 (2010) 12498-12505

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

M. Jabłoński, M. Sola, J. Phys. Chem. A 114 (2010) 10253-10260

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

M. Jabłoński, Chem. Phys. 376 (2010) 76-83

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

M. Jabłoński, J. Mol. Struct. (Theochem) 948 (2010) 21-24

Intramolecular charge-inverted hydrogen bond

M. Jabłoński, M. Palusiak, J. Phys. Chem. A 114 (2010) 2240-2244

Basis set and method dependence in Atoms in Molecules calculations

M. Jabłoński, Chem. Phys. Lett. 477 (2009) 374-376

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

M. Jabłoński, M. Palusiak, Phys. Chem. Chem. Phys. 11 (2009) 5711-5719

Divalent carbon atom as the proton acceptor in hydrogen bonding

M. Jabłoński, A. J. Sadlej, Chem. Phys. Lett. 463 (2008) 322-326

Influence of the external pressure on improper character of intramolecular C-H···O interactions

M. Jabłoński, J. Mol. Struct. (Theochem) 820 (2007) 118-127

Blue-shifting intramolecular C-H···O(S) contacts in sterically strained systems

M. Jabłoński, A. J. Sadlej, J. Phys. Chem. A 111 (2007) 3423-3431

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

M. Jabłoński, A. J. Sadlej, Polish J. Chem. 81 (2007) 767-782

Infrared and Raman intensities in proper and improper hydrogen-bonded systems

M. Jabłoński, A. Kaczmarek, A. J. Sadlej, J. Phys. Chem. A 110 (2006) 10890-10898

Estimates of the energy of intramolecular hydrogen bonds

A. Avramopoulos, M. Jabłoński, M. G. Papadopoulos, A. J. Sadlej, Chem. Phys. 328 (2006) 33-44

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

M. Jabłoński, Wiad. Chem. 58, 11-12 (2004) 791-814

Improper Hydrogen Bonds, II. The nature of the Blue Shift

M. Jabłoński, Wiad. Chem. 58, 7-8 (2004) 511-534

Improper Hydrogen Bonds, I. Survey of Theoretical Data

L. Serrano-Andres, M. Merchan, M. Jabłoński, J. Chem. Phys. 119 (8) (2003) 4294-4304

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