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Prof. Dr. Vladimir G. Tsirelson

Profile

Academic positionFull Professor
Research fieldsTheoretical Chemistry: Electron Structure, Dynamics, Simulation,Mineralogy, Crystallography
KeywordsOrbital-free quantum crystallography, Chemical bond descriptors, Electron localization/delocalization, Quantum topological analysis of electron density, X-ray diffraction in the electric field

Current contact address

CountryRussian Federation
CityMoscow
InstitutionD. Mendeleev University of Chemical Technology of Russia
InstituteQuantum Chemistry Department
Homepagequant.distant.ru

Host during sponsorship

Prof. Dr. Ullrich PietschInstitut für Physik und Astronomie, Universität Potsdam, Potsdam
Prof. Dr. Wolfgang SchererLehrstuhl für Chemische Physik und Materialwissenschaften, Universität Augsburg, Augsburg
Prof. Dr. Dr. h.c. mult. Wolfgang A. HerrmannLehrstuhl für Anorganische Chemie, Technische Universität München, Garching
Prof. Dr. Andreas GörlingLehrstuhl für Theoretische Chemie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen
Start of initial sponsorship01/07/2003

Programme(s)

2002Humboldt Research Award Programme

Nominator's project description

Professor Tsirelson received the Humboldt Award in honour of his contributions to the field of X-ray structure analysis, in particular, his development of quantum mechanical concepts to extract physical properties from experimental electron density distributions of crystals. This concept originally deduced during the last years from simple anorganic compounds will be beneficial and of considerable impact to molecular and protein crystallography.

Publications (partial selection)

2019M.G. Khrenova, A.V. Nemukhin, V. G. Tsirelson. Origin of the ?-stacking induced shifts in ab-sorption spectral bands of the green fluorescent protein chromophore. . In: Chem. Phys., 2019, 32-38
2018?.V. Bartashevich, V.G. Tsirelson: A Comparative View on the Potential Acting on an electron in a molecule and the electrostatic potential through the Typical Halogen Bonds. . In: Journ. Comput. Chem.39, 573–580. , 2018, 573-580
2018V. Tsirelson.: Early Days of Quantum Crystallography: A Personal Account. . In: Journ. Comput. Chem. , 2018, 1029-1037
2018Yu. V. Matveychuk, E.V. Bartashevich, V.G. Tsirelson. How the H-Bond Layout Determines Mechanical Properties of Crystalline Amino Acid Hydrogen Maleates. . In: Cryst. Growth Des. , 2018, 3366-3375
2018N. V. Belova, V. G. Tsirelson. Potential energy surface. Equilibrium geometry of molecules. Conformational analysis. Chemical reactions.. Ivanovo State Chemical.- Technol. Univ. 2018
2018A.A. Astakhov, V.G. Tsirelson. Spatially Resolved Characterization of Electron Localization and Delocalization in Molecules: Extending the Kohn-Resta Approach. In: Int. J Quantum Chem., 2018, e25600-e25600
2017R. Niranjana Devi, M. G. Khrenova, S.Israel, C.Anzline, A.A. Astakhov, V.G. Tsirelson. Testing Ability of Rhodanine and 2, 4-Thiazolidinedione to Interact with the Human Pancreatic Alpha-Amylase: Electron-Density Descriptors Complement Molecular Docking, QM and QM/MM Dynamics Calculations. . In: J Molec Modeling , 2017, 252
2017E.Bartashevich, I.Yushina, K.Kropotina, S.Muhitdinova and V.Tsirelson.: Testing the Tools for Revealing and Characterizing the Iodine-Iodine Halogen Bond in Crystals. . In: Acta Cryst., 2017, 217-226
2016V.G. Tsirelson, A.I. Stash and I.V. Tokatly. Bonding in Molecular Crystals from the Local Elec-tronic Pressure Viewpoint. . In: Mol. Phys. , 2016, 1260-1269
2016E.V. Bartashevich, S.E. Nasibullina, O.I. Bol’shakov, V.G. Tsirelson.: Exploring heterocyclic cations ability to form the iodide–iodine halogen bond: case study of chalcogenazolo (ino)quinolinium crystals. . In: Struct. Chem. , 2016, 305-313
2016A.A. ?stakhov, A.I. Stash, V.G.Tsirelson. Improving approximate determination of the non-interacting electronic kinetic energy density from electron density. . In: Intern. J. Quant. Chem., 2016, 237-246
2016E.V. Bartashevich, A.I. Stash, V.I. Batalov, I.D. Yushina, T.N. Drebuschak, E.V. Boldyreva, V.G. Tsirelson. The Straple Role of Hydrogen and Halogen Bonds in Crystalline (E)-8-((2,3-diiodo-4-(quinolin-8-ylyhio)but-2-en-1-yl)thio)-quionolin-1-ium triiodide. . In: Structural Chemistry, 2016, 1553-1560
2015P.L. Ayers, R.J. Boyd, P. Bultinck, M. Caffarel, R. Carbó-Dorca, M. Causá, J. Cioslowski, J. Contreras-Garcia, D.L. Cooper, P. Coppens, C. Gatti, S. Grabowsky, P. Lazzeretti, P. Macchi, Á. Martín Pendás, P.L.A. Popelier, K. Ruedenberg, H. Rzepa, A. Savin, A. Sax, W. H. E. Schwarz, S. Shahbazian, B. Silvi, M. Solà, Vladimir G. Tsirelson: Six Questions on Topology in Theoretical Chemistry. . In: Comput. Theor. Chem., 2015, 2-16
2015M.V. Vener, E.O. Levina, A.A. Astakhov, V.G. Tsirelson. Specific Features of the Extra Strong Intermolecular Hydrogen Bonds in Crystals: Insights from the Theoretical Charge Density Analysis. . In: Chem. Phys. Letters, 2015, 233-236
2015E.Bartashevich, E.Troitskaya, Á. Martín Pendás, Vladimir G. Tsirelson: Understanding the bifurcated halogen bonding N…Hal…N in bidentate diazaheterocyclic compounds.. In: Compt. Theor. Chem., 2015, 229-237
2014A. Stash, Vladimir G. Tsirelson: Developing WinXPRO - A Software for Determination of the Multipole-Model Based Properties of Crystals. . In: J. Appl. Cryst. , 2014, 2086-2089
2014E.V. Bartashevich, Á. Martín Pendás, Vladimir G. Tsirelson: Anatomy of Intramolecular Atomic Interactions in Halogen-Substituted Trinitromethanes. . In: Phys. Chem. Chem. Phys., 2014, 16780-16789
2014E. V. Bartashevich, Y. V. Matveychuk, E. A. Troitskaya, Vladimir G. Tsirelson: Charaterizing the Multiple Non-Covalent Interactions in N,S-heterocycles – Diodine Complexes with Focus on Halogen Bonding. . In: Compt. Theor. Chem. , 2014, 53-62
2014E. V. Bartashevich, E. A. Shmanina, I. D. Yushina, D. G. Kim, V. G. Tsirelson: Energy properties and structure of 2- and 8-allylthioquinoline complexes with iodine. . In: J. Struct. Chem., 2014, 154-160
2014M.V. Vener, E.O. Levina, O.A. Koloskov, A.A. Rykounov, A. P. Voronin, Vladimir G. Tsirelson: Evaluation of the lattice energy of the two-component molecular crystals using solid-state DFT. . In: Cryst. Growth Des., 2014, 4997-5003
2014E. Bartashevich, I. Yushina, A. Stash, Vladimir G. Tsirelson: Halogen bonding and other iodine interactions in crystals of dihydrothiazolo(oxazino) quinolinium oligoiodides from the electron-density viewpoint. . In: Cryst. Growth Des., 2014, 5674-5684
2014E.V. Bartashevich, V.G. Tsirelson: Mutual influence of non-covalent interactions in structures with halogen bonding . In: Russ. Chem. Rev. 2014, 83 (12), 1181-1203. , 2014, 1181-1203
2014Vladimir G. Tsirelson, Ekaterina V. Bartashevich.: Mutual influence of non-covalent interactions in structures with halogen bonding.. In: Russian Chemical Review., 2014, 1181-1203
2014Vladimir G. Tsirelson: Quantum Chemistry. Molecules, Molecular Systems and Crystals. 3-rd Edition. . Binom Publ., 2014
2014A.A. Astakhov, Vladimir G. Tsirelson: Spatial localization of electron pairs in molecules using the Fisher information density. . In: Chemical Physics,, 2014, 49-56
2014Bertolotti F, Shishkina A, Forni A, Gervasio G, Stash A., Tsirelson Vladimir G. .: The Intermolecular Bonding Features in Solid Iodine. . In: Cryst. Growth Des., 2014, 3587-3595
2014E. V. Bartashevich, E. A. Troitskaya, Vladimir G. Tsirelson.: The N…I Halogen Bond in Substituted Pyridines as Viewed by the Source Function and Delocalization Indices. . In: Chem. Phys. Letters., 2014, 144-148
2013E.V. Bartashevich, Vladimir G. Tsirelson: Atomic Dipole Polarization in Charge-Transfer Complexes with Halogen Bonding. In: Phys. Chem. Chem. Phys., 2013, 2530-2538
2013A.V. Shishkina, V.V. Zhurov, A.I. Stash, M. V. Vener, A.A.Pinkerton, Vladimir G. Tsirelson: Noncovalent Interactions in Crystalline Picolinic Acid N-Oxide: Insights from Experimental and Theoretical Charge Density Analysis. . In: Cryst. Growth Des., 2013, 816-828
2013Vladimir G. Tsirelson, A.I. Stash, V.V. Karasiev, Shubin Liu: Pauli Potential and Pauli Charge from Experimental Electron Density. In: Comp. Theor. Chem. , 2013, 92-99
2012M. V. Vener, A. N. Egorova, A. V. Churakov and Vladimir G. Tsirelson: Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions. In: J. Comp. Chem. , 2012, 2303-2309
2011A. A. Rykounov, A. I. Stash, V. V. Zhurov, E. A. Zhurova, A. A. Pinkerton, Vladimir G. Tsirelson: On the transferability of QTAIMC descriptors derived from X-ray diffraction data and DFT calculations: substituted hydropyrimidine derivatives . In: Acta Cryst, 2011, 425-436
2011E.V. Bartashevich, D.K. Nikulov, M.V. Vener, Vladimir G. Tsirelson: QTAIMC study of the X-H/H…O bond order indices (X= O, N, C) in molecular systems. In: Comput. Theor. Chem, 2011, 33-39
2010Michail V. Vener, Anna N. Egorova, Dmitry P. Fomin, Vladimir G. Tsirelson: DFT study of H-bonds in the peptide secondary structures. The backboneside-chain and polar side-chains interactions. . In: J. Molec. Structure , 2010, 11 -15
2010A.V. Shishkina, A.I. Stash, B. Civalleri, A. Ellern, V.G. Tsirelson. Vladimir G. Tsirelson: Electron-Density and Electrostatic-Potential Features of Orthorhombic Chlorine Trifluoride . In: Mendeleev Communications , 2010, 161-164
2010M.V. Vener, A.N. Egorova, Vladimir G. Tsirelson: Non-covalent interactions in proton-ordered ices. DFT computations with periodic boundary conditions.. In: Chem. Phys. Letts. , 2010, 272-276
2010Vladimir G. Tsirelson, Adam I. Stash, Subin Liu Quantifying steric effect with experimental electron density. In: Journ. Chem. Phys. , 2010, 114110-114110
2010Vladimir G. Tsirelson, A.I. Stash, S.Liu Quantifying steric effect with experimental electron density. . In: Journ. Chem. Phys. , 2010, 114110
2010Vladimir G. Tsirelson: Quantum Chemistry. Molecules, Molecular Systems and Solids. Binom Publ, 2010
2009Vladimir G. Tsirelson, A. Nagy: Binding Entropy and Its Application to Solids. In: J. Phys. Chem. A, , 2009, 9022-9029
2009M. V. Vener, A. N. Egorova, D. P. Fomin, Vladimir G. Tsirelson: Hierarchy of the non-covalent interactions in the alanine-based secondary structures. DFT study of the frequency shifts and electron-density features. . In: J. Phys. Org. Chem. , 2009, 177-185
2009A.A. Rykounov, Vladimir G. Tsirelson: Quantitative Estimates of Transferability of the QTAIM Descriptors. Case Study of the Substituted Hydropyrimidines. . In: J. Molec. Structure: Theochem. , 2009, 11-24
2009Vladimir G. Tsirelson, A.V. Shishkina, A.I. Stash, S. Parsons The experimental and theoretical QTAIMC study of the atomic and molecular interactions in dinitrogen tetroxide.. In: Acta Cryst. , 2009, 647-658
2008M.V. Vener, Vladimir G. Tsirelson: Computer Modeling of Supramolecular Systems and Nanostructures. Mendeleev Univ.Publ., 2008
2008M. V. Vener, A.N. Egorova, D.P. Fomin, Vladimir G. Tsirelson: DFT study of the non-covalent interactions in the alanine-based secondary structures. The IR frequency shifts and electron-density features. . In: J. Phys. Chem. A (2008) , 2008, 13628-13632
2008M.V. Vener, A.V. Manaev, D. Hadži, V.G. Tsirelson. DFT study on proton dynamics in the potassium hydrogen maleate crystal: the infrared versus the inelastic neutron scattering spectra. . In: Zeitschrift für Physikalischer Chemie, 2008, 1349 -1358
2008M. F. Bobrov, G.V. Popova, V.G. Tsirelson: Mono- and Diphenoxysubstituted Cyclotriphosphazenes: The Molecular Structure and Interatomic Interactions. . In: Russ. J. Phys. Chem. A , 2008, 1458-1466
2007M. A. Vantsyan, M. F, Bobrov, G.V. Popova, V.V. Kireev, V.G. Tsirelson: Computer modeling and structure analysis of polypeptide derivatives of cyclotriphosphazene. In: Polymer Science, Ser. A, , 2007, 355-355
2007V.G. Tsirelson, E.V. Bartashevich A.I. Stash and V.A. Potemkin Determination of the Covalent Bond Orders and Atomic Valence Indices using Topological Features of the Experimental Electron Density . In: Acta Crystallographica, 2007, 142-150
2007Vladimir G. Tsirelson: Interpretation of experimental electron densities by combination of the QTAM and DFT. . In: C. F. Matta and R.J. Boyd, The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design. Wiley-VCH 2007. 259-283
2007M. V. Vener, A. V. Manaev, A. N. Egorova, V. G. Tsirelson: QTAIM study of strong H-bonds with the O-H¿A fragment (A = O, N)in the three-dimensional periodical crystals . In: J. Phys. Chem. , 2007, 1155-1162
2007M.V. Vener, A.N. Egorova, D.P. Fomin, V.G. Tsirelson: QTAIM study of the closed-shell interactions in peptide secondary structures: A cluster treatment of oligo- and polyalanines. In: Chemical Physics Letters , 2007, 279-285
2006E. A. Zhurova, A.I.Stash A. I. V.G. Tsirelson, V.V. Zhurov, E.V. Bartashevich V.A. Potemkin, A.A. Pinkerton: Atoms-in-Molecules Study of Intra- and Intermolecular Bonding in the Pentaerythritol Tetranitrate Crystal . . In: J. Am. Chem. Soc. , 2006, 14728-14734
2006E.A. Zhurova, V.G. Tsirelson, V. V. Zhurov, A.I. Stash & A. A. Pinkerton. Chemical bonding in pentaerythritol at very low temperature or at high pressure: an experimental and theoretical study. In: Acta Crystallographica , 2006, 513-520
2006V. G. Tsirelson, A. I. Stash, V. A. Potemkin, A. A. Rykounov, A. D. Shutalev, E. A. Zhurova, V. V. Zhurov, A. A. Pinkerton, G. V. Gurskaya and V. E. Zavodnik. Molecular and crystal properties of ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate from experimental and theoretical electron densities. . In: Acta Crystallographica, 2006, 676-688
2006V.G. Tsirelson, M.F. Bobrov, Yu. V. Smetannikov, N.P. Tarasova Quantitative analysis of bonding in the P4 clusters.. In: Heteroatom Chemistry, 2006, 572-578
2006S.V.Gorfman, V.G.Tsirelson, A.Pucher, W.Morgenroth and U. Pietsch X-ray Diffraction by a Crystal in a Permanent External Electric Field: Electric-Field Induced Structural Response in alpha-GaPO4.. In: Acta Cryst, 2006, 1-10
2005A.I. Stash, K. Tanaka, K. Shiozawa, H. Makino, V. G. Tsirelson. Atomic Interactions in Ethyle-nebis(1-indenyl)zirconium Dichloride as Derived by Experimental Electron Density Analysis. In: Acta Crystallographica, 2005, 418-428
2005 S.V.Gorfman, V.G.Tsirelson, U. Pietsch . X-ray Diffraction by a Crystal in a Permanent External Electric Field: General Consideration. . In: Acta Cryst. B61, 418-428., 2005, 418-428
2004E.A. Zhurova, V.G. Tsirelson, A.I. Stash, M. V. Yakovlev, A.A. Pinkerton Electronic Energy Distributions in Energetic Materials: NTO and the Biguanidinium Dinitramides. . In: J. Phys. Chem. , 2004, 20173-20179
2004V. Tsirelson, A. Stash On Functions and Quantities Derived from the Experimental Electron Density. . In: Acta Cryst. , 2004, 418-426
2003Vladimir G. Tsirelson, Anton V. Tsvetkov, Michail F. Bobrov: The features of the electron desnity in XeF5XF6(X=P,As,Sb,Bi,V,Nb,Ta) molecules. In: Journal of Molecular Structure (Theochem), 2003, 145-152