Ikerbasque Research Professor

Contact Details:

Address: Kimika Fakultatea, Euskal Herriko Unibertsitatea
PK 1072, 20080, Donostia, Spain
Phone : +34 943015341
E-mail : s.grabowski [at] ikerbasque.org

Main Research Interest

–          Analysis of hydrogen bonds in isolated complexes as well as in crystals;

–          Dihydrogen bonds;

–          Halogen bonds;

–          Intermolecular interactions in crystals;

–          The use of the Bader theory to analyze inter- and intramolecular interactions;

–          Ab initio and DFT methods;

–          Statistical analysis of crystallographic results;

–          The influence on intermolecular interactions on the geometry and arrangement of molecules in crystals.

Ongoing Projects

1. The Bent rule as a tool explaining the non-bonding interactions

2.Interrelations between QTAIM and ELF methods

3.Different types of the hydrogen bond

Scientific Career


1981 Postgraduate diploma in chemistry and M.Sc degree

University of Warsaw (Poland)

Supervisor Professor Włodzimierz Kołos

Specialization Theoretical Chemistry

1986 The defence of the doctor’s thesis, Ph.D in chemistry

University of Warsaw (Poland)

Supervisor Professor Tadeusz M. Krygowski

Specialization Crystal Chemistry

1998 D.Sc in chemistry (Habilitationsschrift)

Technical University of Łódź (Poland)

Research Training

–          Zürich, Switzerland, E.T.H.Zentrum, Institute of Crystallography and Petrography, 1987 – two months;

Research carboxylic acids, inductive effect, statistical methods in crystal chemistry

Supervisor Dr. K. Girgis

–          Uppsala, Sweden, University of Uppsala, Institute of Inorganic Chemistry, 1988 – two months;

Supervisor Professor Ivar Olovsson

Research crystal structures of organic compounds

–          Grenoble, France, University of Grenoble, Institute of Physics, 1992 – six months (research grant of French Government);

Supervisor Professor Janine Lajzerowicz

Research crystal structures of organic compounds, intermolecular interactions in crystals

–          Jackson MS, USA, Jackson State University, Computational Center for Molecular Structure and Interactions (CCMSI), 2003 – four months; 2004 – four months; 2005 – two months; 2006 – two months; 2008 – two months

lecturer during the Summer Institute (2004, 2005, 2006) – summer school on computational chemistry for Ph.D students of USA, Europe and South America,

Supervisor Professor Jerzy Leszczynski

Research intermolecular interactions, hydrogen bonding, ab initio calculations

–          Fukuoka, Japan, Fukuoka University, Chemistry Department, 2009 – six weeks (January – February), awarded by Japan Society for the Promotion of Science to do research in Fukuoka in cooperation with Professor Hiroshi Sekiya, research: hydrogen bonding

Publications List


1 A.Leś, S.Grabowski, Hydration of GABA.Zn2+ Complex: A Monte Carlo Simulation study, Int.J.Quantum Chemistry, 26, 167-181 (1984)

2 S.J.Grabowski, T.M.Krygowski, Analysis of the Orientational Disorder in Crystals of Carboxylic Acids, Materials Science, 10, 85-89 (1984)

3 S.J.Grabowski, T.M.Krygowski, Crystallographic Studies and Physicochemical Properties of p-electron Compounds. IV. Structure of 2,5-Dinitrobenzoic Acid, Acta  Cryst., C41, 1224-1226 (1985)

4 S.J.Grabowski, Influence of Environmental Effects on the Geometry of Molecules in Crystals, J.Chem.Res., 252-253 (1988)

5 S.J.Grabowski, The Hydrogen Bonding in Solids.Part I. The Hydrogen Bonding Model for the O-H..O Systems in Crystals of Carboxylic Acids, Croat.Chem.Acta, 61, 805-814 (1988)

6 S.J.Grabowski, The Bond Number Relationship for the O-H..O Systems, Croat.Chem. Acta, 61, 815-819 (1988)

7 S.J.Grabowski, T.M.Krygowski, Atom-atom Potential Calculations on Two Mechanisms for Proton Transfer in Carboxylic Acids Dimers, Chem.Phys.Lett., 151,  425-427 (1988)

8 S.J.Grabowski, T.M.Krygowski, Effect of the Orientational Disorder on the Observed Geometry of Carboxylic Group in Dimers of Carboxylic Acids in Crystalline State, Croat.Chem.Acta, 62, 485-493 (1989)

9 S.J.Grabowski, T.M.Krygowski, G.Häfelinger, G.Ritter, Crystallographic Studies and Physicochemical Properties of p-electron Compounds..XVII. The Structure of p-Nitrophenylacetic Acid, Acta Cryst., C46, 428-430 (1990)

10 S.J.Grabowski, The Hydrogen Bonding in Solids.Part II. The Strength of the O-H Bond and of  the H..O Interaction for the O-H..O Systems, Croat.Chem.Acta, 63, 647-652 (1990)

11 T.Dziembowska, B.Szczodrowska, T.M.Krygowski, S.J.Grabowski, Estimation  of the OH..O Interaction Energy in the Intramolecular Hydrogen Bonds: A Comparative Study, J.Phys.Org.Chem., 7, 142-146 (1994)

12 S.J.Grabowski, The Structure of Piperidinium 2,4-Dinitrophenolate, Polish J.Chem., 68, 473-479 (1994)

13 S.J.Grabowski, p-Electrons as an Acceptor of Proton in H-bonds in the Structure of Acetylene, Polish J.Chem., 69, 223-228 (1995)

14 S.J.Grabowski, A.Dubis, Intramolecular C-H..O Hydrogen Bonds in the Crystal Structure of Ethyl 3,4,5-Trimethoxybenzoate, Polish J.Chem., 69, 218- 222 (1995)

15 S.J.Grabowski, Simulation of the Orthorombic Crystal Structure of Acetylene using Atom-Atom Potential Calculations, J.Chem.Res., 534-535 (1996)

16 S.J.Grabowski, J.Wilamowski, D.Osman, J.Sepioł, N.Rodier, Synthesis, Crystal  Structure and Intramolecular Interactions of 2-Methyl-3-(2-methylphenyl)- but-1- ene – 1,1- dicarbonitrile (MMBC), Australian J.Chem., 49, 951-954 (1996)

17 S.J.Grabowski, Analysis of C=O..H-O Systems in Neutron Diffraction Crystal Structures, Tetrahedron, 54, 10153-10160 (1998)

18 S.J.Grabowski, T.M.Krygowski, Estimation of the Proton Position and the Energy of O-H..O Bridges in Crystals from X-ray Diffraction Data, Tetrahedron, 54, 5683-5694 (1998)

19 T.M.Krygowski, S.J.Grabowski, J.Konarski, Water Molecules as a Gluing Factor  in Organic Crystals, Tetrahedron, 54, 11311-11316 (1998)

20 S.J.Grabowski, T.M.Krygowski, The Proton Transfer Path for C=O..H-O Systems Determined from Crystal Structure Data, Chem.Phys.Lett., 305, 247-250 (1999)

21 S.J.Grabowski, Study of Correlations for Dihydrogen Bonds by Quantum-Chemical Calculations, Chem.Phys.Lett., 312, 542-547 (1999)

22 T.M.Krygowski, B.Stepień, R.Anulewicz-Ostrowska, M.K.Cyrański, S.J.Grabowski, Z.Rozwadowski, T.Dziembowska, Crystal and Molecular Structure of N-(3,5-Dichloro-2-Hydroxybenzylidene) and N-(2-Hydroxy-3-Metoxy-Benzylidene) Aniline Oxides. Delocalisation in the Spacer of the Intramolecular H-bond and the Problem of Quasi-Aromaticity, Collect.Czech.Chem.Commun., 64, 1797-1806 (1999)

23 S.J.Grabowski, The Bond Valence Model in Analysing H-bonds of Crystal Structures, J.Mol.Struct., 552, 153-157 (2000)

24 S.J.Grabowski, High Level Ab Initio Calculations of Dihydrogen Bonded Complexes, J.Phys.Chem. A, 104, 5551-5557 (2000)

25 S.J.Grabowski, BeH2 as a Proton Accepting Molecule for Dihydrogen Bonded Systems – Ab Initio Study, J.Mol.Struct., 553, 151-156 (2000)

26 S.J.Grabowski, T.M.Krygowski, B.Stępień, The Reaction Pathway of the Proton Transfer from the Neutral to the Zwitterionic Forms of Amino Acids. A Support for a Water Molecule Mediated Mechanism, J.Phys.Org.Chem., 13, 740-744 (2000)

27 T.M.Krygowski, E.Pindelska, M.K.Cyrański, S.J.Grabowski, Angular Group InducedBond Alternation (AGIBA). Part 4: Does the Effect Operate in the Systems with Alternated Bonds ? Tetrahedron, 56, 8715-8719 (2000)

28 S.J.Grabowski, Theoretical Evidence for a New Kind of Intramolecular Dihydrogen Bond, Chem. Phys. Lett., 327, 203-208 (2000)

29 S.J.Grabowski, M. Pogorzelska, The Existence of Extremely Short O-H Bonds within O-H…O Systems in Molecular Crystal Structures, J.Mol.Struct., 559, 201-207 (2001)

30 A.T.Dubis, S.J.Grabowski, Infrared Spectroscopic and Theoretical Ab Initio Studies  on Conformational Isomers of Methyl Pyrrole-2-Carboxylate, J.Mol.Struct., 562, 107-117 (2001)

31 S.J.Grabowski, An Estimation of Strength of Intramolecular Hydrogen Bonds – Ab Initio and AIM Studies, J.Mol.Struct., 562, 137-143 (2001)

32 S.Grabowski, R.Delaplane, I.Olovsson, Crystal and Molecular Structure of Phenazine – 3,5-Dinitrobenzoic Acid Complex, C12H8N2.C7H4O6N2, J.Mol.Struct., 597, 67-71 (2001)

33 T.M.Krygowski, E.Pindelska, R.Anulewicz-Ostrowska, S.J.Grabowski, A.T.Dubis, Angular group-induced bond alternation (AGIBA). Part 5 – Conformation dependence and additivity of the effect: structural studies of 3,5-dimethoxybenzaldehyde derivatives and related systems, J.Phys.Org.Chem., 14, 349-354 (2001)

34 S.J.Grabowski, A new measure of hydrogen bonding strength – ab initio and atoms in molecules studies, Chem.Phys.Lett., 338, 361-366 (2001)

35 S.Scheiner, S.J.Grabowski, T.Kar, Influence of Hybridization and Substitution upon  the Properties of the C-H…O Hydrogen Bond, J. Phys. Chem. A 105, 10607-10612 (2001)

36 S.J.Grabowski, Ab Initio Calculations on Conventional and Unconventional Hydrogen Bonds – Study of the Hydrogen Bond Strength, J. Phys. Chem. A 105, 10739-10746 (2001)

37 S.Wojtulewski, S.J.Grabowski, Unconventional F-H…p hydrogen bonds – ab initio and AIM study, J.Mol.Struct., 605, 235-240 (2002)

38 A.T.Dubis, S.J.Grabowski, Vibrational Spectrum of Methyl Pyrrole-2-Carboxylate, Spectrochimica Acta Part A 58, 213-215 (2002)

39 T.M.Krygowski, S.J.Grabowski, R.Anulewicz-Ostrowska, J.Izdebski, D.Fiertek, An Empirical Estimation of the Interactions Hd+…Cl. The Crystal and Molecular Structure of the 1-Methyl-2-tert-butylamino-4-isopropyl-5(4H)-imidazolone hydrochloride, Polish J. Chem. 76, 129-135 (2002)

40 M.Wiśniewska, S.J.Grabowski, Hydrogen Bonding Properties for the Complexes of Formaldehyde and Its Derivatives with Hydrogen Fluoride and Hydrogen Chloride, Monatshefte für Chemie, Chemical Monthly 133, 305-312 (2002)

41 A.Dubis, S.J.Grabowski, Spectroscopic and Theoretical Studies on Monomeric and Dimeric Forms of Methyl Pyrrole Carboxylate, New J. Chem. 26, 165-169 (2002)

42 M.Palusiak, M.Małecka, S.J.Grabowski, J.Epsztajn, A.Bieniek, J.A.Kowalska, (3S,4R)-4-(2,5-Dimethoxyphenyl)-8-methoxy-isochroman-3-ol, Acta Cryst. E58, o620-o622 (2002)

43 S.J.Grabowski, Ab initio and AIM studies on measures of hydrogen bonding strength – R-CºN…HF and R- CºN…HCl complexes, J.Mol.Struct. 615, 239-245 (2002)

44 S.J.Grabowski, Properties of a ring critical point as measures of intramolecular H-bond strength, Monatshefte für Chemie, Chemical Monthly 133, 1373-1380 (2002)

45 A.T.Dubis, S.J.Grabowski, D.B.Romanowska, T.Misiaszek, J.Leszczynski, Pyrrole-2-carboxylic acid and its dimers: molecular structures and vibrational spectrum, J.Phys.Chem. A 106, 10613-10621 (2002)

46 A.J.Rybarczyk-Pirek, S.J.Grabowski, M.Małecka, J.Nawrot-Modranka, Crystal and molecular structures of new chromone derivatives as empirical evidence of intramolecular proton transfer reaction; ab initio studies on intramolecular H-bonds in enaminones, J.Phys. Chem. A 106, 11956-11962 (2002)

47 M.Palusiak, S.J.Grabowski, Methoxy group as an acceptor of proton in hydrogen bonds, J.Mol.Struct. 642, 97-104 (2002)

48 M.Palusiak, M.Małecka, S.J.Grabowski, J.Epsztajn, A.Bieniek, J.A.Kowalska, Methyl [5-methoxy-4-(3-methoxyphenyl)-isochroman-3-yl]acetate, Acta Cryst. E58, o1188-1189 (2002)

49 A.J.Rybarczyk-Pirek, M.Małecka, S.J.Grabowski, J.Nawrot-Modranka, A benzopyran derivative substituted at position 3, Acta Cryst. C58, o405-406 (2002)

50 M.Małecka, A.Rybarczyk-Pirek, S.J.Grabowski, K.Malinowska, J.Ochocki, 3,5-Dimethyl-2H-pyrazol-1-ium diphenylphosphate, Acta Cryst..E58, o1113-o1115 (2002)

51 S.Scheiner, S.J.Grabowski, Acetylene as potential hydrogen-bond proton acceptor, J.Mol.Struct. 615, 209-218 (2002)

52 S.J.Grabowski, T.M.Krygowski, Molecular geometry as a Source of Chemical Information – Applications of the Bond Valence – Bond Number Models, chapter in the book, Advances in Quantitative Structure Property Relationships, Vol.3, pages. 27-66, Elsevier Science B.V. Amsterdam 2002

53 S.Wojtulewski, S.J.Grabowski, DFT and AIM studies on two-ring resonance assisted hydrogen bonds, J.Mol.Struct. (Theochem), 621, 285-191 (2003)

54 S.Wojtulewski, S.J.Grabowski, Ab initio and AIM studies on intramolecular dihydrogen bonds, J.Mol.Struct. 645, 287-294 (2003)

55 S.Wojtulewski, S.J.Grabowski, Different donors and acceptors for intramolecular hydrogen bonds, Chem.Phys. Lett., 378, 388-394 (2003)

56 A.T.Dubis, S.J.Grabowski, Infrared, Density-Functional Theory, and Atoms in Molecules Studies on Conformers of Some 2-Substituted 1H-Pyrroles, J.Phys.Chem. A, 107, 8723-8729 (2003)

57 A.J.Rybarczyk-Pirek, S.J.Grabowski, J.Nawrot-Modranka, Bifurcated Hydrogen Bonds in Crystal Structures of New Phosphorochromone Derivatives, J.Phys.Chem. A, 107, 9232-9239 (2003)

58 M.Domagała, S.J.Grabowski, K.Urbaniak, G.Mlostoń, Role of C-H…S and C-H…N Hydrogen Bonds in Organic Crystal Structures – The Crystal and Molecular Structure of 3-Methyl-2,4-diphenyl-(1,3)-thiazolidine-5-spiro-2’-adamantane and 3-Methyl-2,4,5,5-tetraphenyl-(1,3)-thiazolidine, J.Phys.Chem. A, 107, 2730-2736 (2003)

59 S.J.Grabowski, p-Electron delocalisation for intramolecular resonance assisted hydrogen bonds, J.Phys.Org.Chem. 16, 797-802 (2003)

60 L.Chęcińska, S.J.Grabowski, M.Małecka, An analysis of bifurcated H-bonds: crystal and molecular structures of O,O-diphenyl 1-(3-phenylthioureido) pentanephosphonate and O,O-diphenyl 1-(3-phenylthioureido)butanephosphonate, J.Phys.Org.Chem. 16, 213-219 (2003)

61 M.Palusiak, S.J.Grabowski, J.Epsztajn, J.A. Kowalska, 8-Methoxy-4-(4-methoxyphenyl) isochroman-3-ol, Acta Cryst. E59, o2000-o2002 (2003)

62 S.J.Grabowski, Hydrogen bonding strength – measures based on geometric and topological parameters, J.Phys.Org.Chem. 17, 18-31 (2004)

63 S.J.Grabowski, A.Pfitzner, M.Zabel, A.T.Dubis, M.Palusiak, Intramolecular H…H Interactions for the Crystal Structures of [4-((E)-But-1-enyl)-2,6-dimethoxyphenyl] pyridine-3-carboxylate and [4-((E)-Pent-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate; DFT Calculations on Modeled Styrene Derivatives, J.Phys.Chem. B, 108, 1831-1837 (2004)

64 M.Małecka, S.J.Grabowski, E.Budzisz, Crystal and molecular structures of 3-[1-(2- hydroxyethylamino)- ethylidene]- chroman-2,4-dione and 2-methoxy-3-[1-(benzylamino)-ethylidene]- 2,3-dihydro-2,4-dioxo-2λ5-benzo[e][1,2] oxaphosphinane and DFT study of intramolecular H-bonds of related compounds, Chem. Physics, 297, 235-244 (2004)

65 M.Domagała, S.J.Grabowski, K.Urbaniak, G.Mlostoń, Crystal and molecular structure of (r-2, c-4)-3-benzyl -2,4,5,5-tetraphenyl-1,3-thiazolidine, intramolecular C-H…S hydrogen bonds, J.Mol.Struct. 690, 69-75 (2004)

66 M. Domagała, M. Palusiak, A. Pfitzner, M. Zabel, K. Urbaniak, G. Mlostoń, S.J.Grabowski, Dimethyl 3,4,5,5-tetraphenyl-1,3-thiazolidine-2,2-dicarboxylate and 3,3-dichloro-2,2,4,4,3’-pentamethyl-r-2’,t-4’-diphenylcyclobutane-1-spiro-5’-1,3-thiazolidine Acta Cryst. C60, o595-o599 (2004)

67 S.J.Grabowski, T.L.Robinson, J.Leszczynski, Strong dihydrogen bonds – ab initio and ‘atoms in molecules’ study, Chem.Phys. Lett., 386, 44-48 (2004)

68 S.J.Grabowski, W.A.Sokalski, J.Leszczynski, Is a p…H­+…p Complex Hydrogen Bonded? J.Phys.Chem. A, 108, 1806-1812 (2004)

69 M.Palusiak, S.J.Grabowski, O-H…H-C Systems – Intramolecular Contacts orIntramolecular Dihydrogen Bonds ? Ab Initio and DFT Study for 1- Cyclopropyl Ethenol and Its Derivatives, J.Mol.Struct. (Theochem), 674, 147-152, (2004)

70 T.M.Krygowski, S.J.Grabowski,  Where the Two Carbon Atoms Touch in the Triple Bond in Di-substituted Acetylenes; The AIM Analysis, Chem.Phys. Lett., 389, 51-57 (2004)

71 J.J.Szymczak, S.J.Grabowski, S.Roszak, J.Leszczynski, H…s Interactions – an Ab Initio and “Atoms in Molecules” Study, Chem.Phys. Lett., 393, 81-86 (2004)

72 S.J.Grabowski, M.A.Walczak, T.M.Krygowski, The substituent effect in ethylenes and acetylenes – AIM analysis, Chem. Phys. Lett., 400, 362-367 (2004)

73 S.J.Grabowski, A.T.Dubis, D.Martynowski,M.Główka, M.Palusiak, J.Leszczynski, Crystal and Molecular Structure of Pyrrole-2-Carboxylic Acid; p-Electron Delocalization of its Dimers– DFT and MP2 Calculations, J.Phys.Chem. A, 108, 5815-5822 (2004)

74 S.J.Grabowski, W.A.Sokalski, J.Leszczynski, The nature of X-H+ddH-Y dihydroben bond and X-H…s interactions, J.Phys.Chem. A, 108, 5823-5830 (2004)

75 M. Palusiak, A. Pfitzner, M. Zabel, S.J.Grabowski, J.Epsztajn, J.A.Kowalska, Isochroman derivatives and their tendency to crystallize in chiral space group, Acta Cryst. C60, o239-o241 (2004)

76 M.Palusiak, S.J.Grabowski, Characteristics of ring critical point as  descriptors of H-bond strength – “atoms in molecules” analysis of methoxybenzene complexes, J.Chem.Res. 492-493 (2004)

77 P.Lipkowski, S.J.Grabowski,T.L.Robinson, J.Leszczynski, Properties of the C- H…H Dihydrogen Bond: Ab Initio and Topological Analysis, J.Phys.Chem. A, 108, 10865-10872 (2004)

78 S.J.Grabowski, J.Leszczynski, Is a dihydrogen bond a unique phenomenon? Chapter in Vol.9, a book series “Computational Chemistry: Reviews of Current Trends”, World Scientific Publishing Co. 2005

79 S.J.Grabowski, Preface (as a guest editor of the issue no. 3), Structural Chemistry, Vol. 16, 2005

80 S.Wojtulewski, S.J.Grabowski, Blue-shifting C-H…Y intramolecular hydrogen bonds – DFT and AIM analyses, Chem. Physics, 309, 183-188 (2005)

81 M.Palusiak, I.Janowska, J.Zakrzewski, S.J.Grabowski, Charge assisted N—H…I and C—H…I hydrogen bonding in (1R,2S)-2-methoxymethyl-1-ferrocenylmethyl-pyrrolidinium iodide, Acta Cryst. C C61, m55-m57 (2005)

82 M. Domagała, M. Małecka, K. Urbaniak, G. Mlostoń, S.J.Grabowski, Crystal Structure of two dimethyl 1,3-thiazolidinedicarboxylates obtained in thermal [2+3]cycloaddition of an azomethine ylide with 2,2,4,4-tetramethyl-3-thioxocyclobutanone, Structural Chemistry, 16, 55-59 (2005)

83 L.Chęcińska, S.J.Grabowski, Partial hydrogen bonds – structural studies on thioureidoalkylphosphonates, J.Phys. Chem. A 109, 2942-2947 (2005)

84 S.J.Grabowski, W.A.Sokalski, J.Leszczynski, How short can the H…H intermolecular contact be?  New findings that reveal the covalent nature of extremely strong interactions, J.Phys.Chem. A 109, 4331-4341 (2005)

85 R.Gora, S.J.Grabowski, J.Leszczynski, Unique features of the resonance assisted hydrogen bonds: ab initio study, J.Phys.Chem. A 109, 6397-6405 (2005)

86 S.J.Grabowski, W.A.Sokalski, Different types of hydrogen bonds – correlation analysis for interaction energy components, J.Phys.Org.Chem. 18, 779-784 (2005)

87 M.Domagała, S.J.Grabowski, C-H…N and C-H…S Hydrogen Bonds – Influence of Hybridization on Their Strength, J.Phys.Chem. A 109, 5683-5688 (2005)

88 L.Sobczyk, S.J.Grabowski, T.M.Krygowski, Interrelation between H-Bond and Pi-Electron Delocalization, Chem.Rev. 105, 3513-3560 (2005)

89 A.J.Rybarczyk-Pirek, A.T.Dubis, S.J.Grabowski, J.Nawrot-Modranka, Intramolecular hydrogen bonds in crystals of thiophosphorylbenzopyrane derivatives – X-ray and FT-IR studies, Chem. Physics, 320, 247-258 (2006)

90 S.J.Grabowski, A.T.Dubis, M.Palusiak, J.Leszczynski, Heteronuclear Intermolecular Resonance-Assisted Hydrogen Bonds. The Structure of Pyrole-2-Carboxamide (PyCa), J.Phys.Chem. B 110, 5875-5882 (2006)

91 S.J.Grabowski, W.A.Sokalski, E.Dyguda, J.Leszczynski, Quantitative Classification of Covalent and Noncovalent H-Bonds, J.Phys.Chem. B 110, 6444-6446 (2006)

92 S.J.Grabowski, W.A.Sokalski, J.Leszczynski, The Possibile Covalent Nature of N-H…O Hydrogen Bonds in Formamide Dimer and related Systems: An Ab Initio Study, J.Phys.Chem. A 110, 4772-4779 (2006)

93 S.J.Grabowski, W.A.Sokalski, J.Leszczynski, Hydride bonding – Ab initio studies of BeH2…Li+, BeH2…Na+ and BeH2…Mg2+ model systems, Chem.Phys.Lett., 422, 334-339 (2006)

94 M.Ziółkowski, S.J.Grabowski, J.Leszczynski, Cooperativity in Hydrogen-Bonded Interactions: Ab Initio and ”Atoms in Molecules” Analyses, J.Phys.Chem. A, 110, 6514-6521 (2006)

95 L.Chęcińska, S.J.Grabowski, F-H…F-C hydrogen bonds – the influence of hybridization of carbon atom connected with F-acceptor on their properties, Chem. Physics, 327, 202-208 (2006)

96 S.J.Grabowski, A.J.Sadlej, W.A.Sokalski, J.Leszczynski, Attractive halogen-halogen interactions: CF3Cl…FH and CF3Cl…FCH3 dimers, Chem.Physics, 327, 151-158 (2006)

97 M. Palusiak B. Rudolf, J. Zakrzewski, A. Pfitzner, M. Zabel, S.J. Grabowski, Influence of intramolecular carbonyl…carbonyl interactions on reactivity of W, Mo and Fe complexes containing h1N-maleimidato ligand. X-ray, DFT and AIM studies, J.Organomet.Chem. 691, 3232-3238 (2006)

98 J.J.Szymczak, R.W.Gora, S.Roszak, D.Majumdar, J.Wang, S.J.Grabowski, J.Leszczynski, Proton Bound Open Shell Systems – Theoretical Studies on O2H+(O2)n (n=1-6) Complexes, Molecular Physics, 104, 2327-2336 (2006)

99 S.J.Grabowski, Theoretical Studies of Strong Hydrogen Bonds, chapter in: Annual Rep. Prog. Chem., Sec. C, Royal Chemical Society, 102, 1-37 (2006)

100 S.J.Grabowski, J.Leszczynski, Unrevealing the Nature of Hydrogen Bonds: p-electron delocalization shapes H-bond features, chapter in: Hydrogen Bonding – New Insights, Edited by Sławomir J. Grabowski, Kluwer Academic Publishers, 2006.

101 S.J.Grabowski, Interrelations Between Energetic and QTAIM Topological Parameters – Comparison of Different Kinds of Hydrogen Bonds, chapter in the book: Quantum Theory of Atoms in Molecules: Recent Progress in Theory and Application, Edited by Cherif.Matta and Russell J.Boyd, Wiley-VCH, 2007

102 S.J.Grabowski, E.Bilewicz, Cooperativity Halogen Bonding Effect – Ab Initio Calculations on H2CO…(ClF)n Complexes, Chem.Phys.Lett. 427, 51-55 (2006)

103 E.Bilewicz, A.J.Rybarczyk-Pirek, A.T.Dubis, S.J.Grabowski, Halogen Bonding in Crystal Structure of 1-Methylpyrrol-2-yl Trichloromethyl Ketone, J.Mol.Struct. 829  208-211 (2007)

104 P.Lipkowski, S.J.Grabowski, J.Leszczynski, Properties of the Halogen-Hydride Interaction: An Ab Initio and “Atoms in Molecules” Analysis, J.Phys.Chem. A, 110, 10296-10302 (2006)

105 S.J.Grabowski, W.A.Sokalski, J.Leszczynski, Can H…s, p…H+…s and s…H+..s interactions be classified as H-bonded?, Chem.Phys.Lett., 432, 33-39 (2006)

106 S.J.Grabowski, M.Małecka, Intramolecular H-bonds: DFT and QTAIM Studies on 3-(Aminomethylene)pyran-2,4-dione and Its Derivatives, J.Phys.Chem. A, 110, 11847-11854 (2006)

107 S.J.Grabowski, N-H…O Intramolecular Hydrogen Bonds – the Influence of External Agents on p-Electron Delocalization, J.Mol.Struct. (Theochem), 811, 61-67 (2007)

108 S.J.Grabowski, Covalent character of three-center, two-electron systems – C2H3+ and C2H5+, Chem.Phys.Lett., 436, 63-67 (2007)

109 S.J.Grabowski, Hydrogen bonds with p and s electrons as the multicenter proton acceptors – high level ab initio calculations, J.Phys.Chem. A, 111, 3387-3393 (2007)

110 S.J.Grabowski, Intramolecular O-H…O Hydrogen Bonds – the Influence of External Agents on Their Properties, Polish J. Chem. 81, 799-811 (2007)

111 S.J.Grabowski, Preface, Polish J. Chem. 81, 607-611 (2007)

112 S.J.Grabowski, W.A. Sokalski, J.Leszczynski, Wide spectrum of H…H interactions: van der Waals contacts, dihydrogen bonds and covalency, Chem.Phys. 337, 68-76 (2007)

113 S.J.Grabowski, M.Palusiak, A.T.Dubis, A.Pfitzner, M.Zabel, Inter and Intramolecular Hydrogen Bonds – Structures of N-methyl pyrrole-2-carboxamide and N-hydroxy pyrrole-2-carboxamide, J.Mol.Struct. 844-845, 173-180 (2007)

114 M.Palusiak, S.J.Grabowski, Do intramolecular halogen bonds exist ? – ab initio calculations and crystal structures’ evidences, Struct.Chem. accepted (December 2007 issue)

115 S.J.Grabowski, M.Palusiak, Preface, Struct.Chem. accepted (December 2007 issue)

116 S.J.Grabowski, p-H…O Hydrogen Bonds: Multicenter Covalent p-H Interaction Acts as the Proton-Donating System, J.Phys.Chem. A, 111, 13537-13543 (2007)

117 E.Bilewicz, M.Małecka, S.J.Grabowski, G.Mlostoń, 2’-(4-Chlorophenyl)-
2,3,4,5,6,7-hexahydro-4’,7’-methanospiro[9H-fluorene-9,3’-1H-indazole]-1’-carbonitrile and methyl 4’-chloro-2’-(4-chlorophenyl)-1’-cyanospiro[9H-fluorene-9,3’-pyrazolidine]-4’-carboxylate, Acta Cryst. C, C63, o739-o742 (2007)

118 R.Prajapati, L.Mishra, S.J.Grabowski, G.Govil, S.K.Dubey, Supramolecular Architectures constructed through self-assembly of a chalcone and substituted diazo-β-diketones, J.Mol.Struct. 879, 1-6 (2008)

119 I.Alkorta, J.Elguero, S.J.Grabowski, How to determine whether intramolecular H…H interactions can be classified as dihydrogen bonds, J.Phys.Chem. A 112, 2721-2727 (2008)

120 S.J.Grabowski, Hydrogen bonds assisted by p-electron delocalization – the influence of external intermolecular interactions on dimer of formic acid, J.Phys.Org.Chem. 21, 694-702 (2008)

121 S.J.Grabowski, J.Leszczynski, Dihydrogen Bonds: Novel Feature of Hydrogen Bond Interactions, chapter 12 in Practical Aspects of Computational Chemistry, Methods, Concepts and Applications, J.Leszczynski and M.Shukla eds. Springer 2009.

122 S.Wojtulewski, G.Świderski, S.J.Grabowski, Intramolecular hydrogen bonds in 2-iminoacetic acid and its derivatives – DFT calculations and ‘Atoms in Molecules’ analysis, J.Mol.Struct. (Theochem) 905, 34-39 (2009)

123 S.J.Grabowski, T.M.Krygowski, J.Leszczynski, An Analysis of Substituent Effects in Ethane Derivatives: The Quantum Theory of Atoms in Molecules Approach, J.Phys.Chem. A 113, 1105-1110 (2009)

124 S.J.Grabowski, Covalent Character of Hydrogen Bonds Enhanced by π-Electron Delocalization, Croat.Chem.Acta 82, 185-192 (2009)

125 S.J.Grabowski, J.Leszczynski, The enhancement of X-H…π hydrogen bond by cooperativity effects – Ab initio and QTAIM calculations, Chem. Phys.  355, 169-176 (2009)

126 M.Domagała, S.J.Grabowski, X-H…π and X-H…N hydrogen bonds – Acetylene and hydrogen cyanide as proton acceptors, Chem. Phys.  363, 42-48 (2009)

127 M.Domagała, S.J.Grabowski, Hydrocarbons as proton donors in C-H…N and C-H…S hydrogen bonds, Chem. Phys. 367, 1-6 (2010)

128 B.Bankiewicz, S.Wojtulewski, S.J.Grabowski, Intramolecular Double Proton Transfer from 2-Hydroxy-2-iminoacetic Acid to 2-Amino-2-oxoacetic Acid, J.Org.Chem. 75, 1419-1426 (2010)

129 A.T.Dubis, M.Domagała, S.J.Grabowski, Spectroscopic and theoretical studies on some new pyrrol-2-yl-chloromethyl ketones, New J.Chem. 34, 556-566 (2010)

130 S.J.Grabowski, J.M.Ugalde, High-level ab initio calculations on low barrier hydrogen bonds and proton bound homodimers, Chem. Phys. Lett. 493, 37-44 (2010)

131 S.J.Grabowski, J.M.Ugalde, Bond Paths Show Preferable Interactions: Ab Initio and QTAIM Studies on the X-H…π Hydrogen Bond, J.Phys.Chem. A 114, 7223-7229 (2010)

132 S.J.Grabowski, J.M.Ugalde, Ab initio calculations on C6H6…(HF)n clusters – X-H…π hydrogen bond, Can.J.Chem. 88, 769-778 (2010)

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