Coppens' Group Publications

2000'

2000

2001 2002 2003 2004 2005 2006 2007 2008 2009 2010
1990'                 1998 1999

Books:

X-ray Charge Densities and Chemical Bonding, Oxford University Press, New York, 1997.

Synchrotron Radiation Crystallography, Academic Press, London, 1992.

 

                                                                                                                                   LINKS

Articles:

10-10. Large polyoxotitanate clusters: well-defined models for pure-phase TiO2 structures and surfaces, J. Benedict, R. Freindorf, E. Trzop, J. Cogswell and P. Coppens, J. Am. Chem. Soc. 132, 13669-13671 (2010).

10-09. Vacuum compatible, high speed air bearing chopper, B. Knapp, D. Oss, T. Sheridan, M. Gembicky and P. Coppens, Proceedings of the euspen International Conference in press(2010).

10-08. LASER – a program for response-ratio refinement of time-resolved diffraction data, I. Vorontsov, S. Pillet, R. Kaminski, M. Schmoekel and P. Coppens, J. Appl. Cryst. in press (2010).

10-07. Data scaling and temperature calibration in time-resolved photo-crystallography, M. Schmokel, R. Kaminski, J.B. Benedict and P. Coppens,  Acta Cryst. A. in press (2010).

10-06. Constrained excited state structure in molecular crystals by means of the QM/MM approach - Towards the prediction of photocrystallographic results, R. Kaminski, M. Schmoekel and P. Coppens, J. Phys. Chem. Lett. 2349-2353 (2010).

10-05. On R-factors for dynamic-structure crystallography, P. Coppens, R. Kaminski and M. Schmoekel, Acta Cryst. 66, 626-628 (2010).

10-04. Optimizing the accuracy and precision of the single-pulse Laue technique for synchrotron photo-crystallography. R. Kaminski, T. Graber, J. B. Benedict, R. Henning, Y.-S. Chen, S. Scheins, M. Messerschmidt and P. Coppens, J. Synchrotron Rad. 17, 479-485 (2010).

10-03. Charge density analysis of the ground state of the photochromic 1,10 phenanthroline zinc (II) bis(thiolate) complex, S. Scheins, S.-L. Zheng, J. Benedict and P. Coppens, Acta Cryst. B66, 366-372 (2010).

10-02. The crystalline nanocluster phase as a medium for structural and spectroscopic studies of light absorption of photosensitizer dyes on semiconductor surfaces, J. B. Benedict and P. Coppens, J. Am. Chem. Soc. 132, 2938-2944 (2010).

2010-01. Time-resolved synchrotron diffraction and theoretical studies of very short-lived photo-induced molecular species, P. Coppens, J. B. Benedict, M. Messerschmidt, I. Novozhilova, T. Graber, Y.-S. Chen, I. Vorontsov, S. Scheins and S.-L. Zheng, J. Acta Cryst. A 66, 179-188 (2010).

09-08. Direct observation of a photo-induced non-stabilized nitrile imine structure in the solid state, S.-L. Zheng, Y. Wang, Z. Yu, Q. Lin and P. Coppens, J. Am. Chem. Soc. 131, 18036-18037 (2009).

09-07. Capturing and analyzing the excited-state structure of a Cu(I) phenanthroline complex by time-resolved diffraction and theoretical calculations, I. Vorontsov, T. Graber, A. Kovalevsky, I. Novozhilova, M. Gembicky, Y.-S. Chen and P. Coppens, J. Am. Chem. Soc. 131, 6566-6573 (2009).

09-06. Charge density analysis of the (C-C)-->Ti agostic interactions in a titanacyclobutano complex, S. Scheins, M. Messerschmidt, M. Gembicky, M. Pitak, P. Coppens, B. Harvey, G. Turpin, A. Arif, R. Ernst and A. Volkov, J. Am. Chem. Soc. 131, 6154-6160 (2009).

09-05. Combining crystallographic information and an aspherical-atom databank in the evaluation of the electrostatic interaction-energy in an enzyme-substrate complex: influenza neuraminidase inhibition, P. M. Dominiak, A. Volkov, A. Dominiak, K. Jarzembska and P. Coppens, Acta Cryst. D 65, 485-499 (2009).

09-04. The new photocrystallography, P. Coppens, Angew. Chem. 48, 4280-4281 (2009).

09-03. Kinetics of the single-crystal to single-crystal two-photon photo-dimerization of α-trans cinnamic acid to α -truxillic acid, J. B. Benedict and P. Coppens, J. Phys. Chem.  A113, 3116-3120 (2009).

09-02. The RATIO method for time-resolved Laue crystallography, P. Coppens, M. Pitak, M. Gembicky, M. Messerschmidt, S. Scheins, J. B. Benedict, S.-I. Adachi, T. Sato, S. Nozawa, K. Ichiyanagi, M. Chollet and S.-Y. Koshihara, J. Synchrotron Rad. 16, 226-230 (2009).

2009-01. Ligand-tuning of the excitation wavelength of a solid state E/Z isomerization: [Zn(TA)2(2,2’-bipyridyl)] in a supramolecular framework, S.-L. Zheng, M. Gembicky, M. Messerschmidt and P. Coppens, J. Chin. Chem. Soc. 56 (2009).

08-04. Competitive isomerization and dimerization in co-crystals of 1,1,6,6-tetrahexaphenyl-2,4-diyne-1,6-diol and sorbic acid: A new look at stereochemical requirements for [2+2] dimerization, S.-L.  Zheng, O. Pham, C.  M.L. Van de Velde, M. Gembicky and P. Coppens, Chem. Commun. 2538-2540 (2008).

08-03. A phase transition hidden in higher dimensions, P. Coppens, Perspective Commentary, Science 319, 41-42 (2008).

08-02. Static and time-resolved photocrystallographic studies in supramolecular solids, P. Coppens, S.-L. Zheng and M. Gembicky, Zeitschr. für Kristallogr. 223, 265-271 (2008).

2008-01. Supramolecular solids as a medium for single-crystal-to-single-crystal E/Z-photoisomerization: Kinetic study of the photoreactions of two Zn coordinated tiglic acid molecules, S.-L. Zheng, C. M. L. Van de Velde, M. Messerschmidt, A. Volkov, M. Gembicky and P. Coppens, Chem. Eur. J. 14, 706-713 (2008).

07-09. Di-µ-nitrosyl-bis[(n5-pentamethylcyclopentadienyl)ruthenium(0)](Ru-Ru), M. Pearsal, M. Gembicky, P. Dominiak, A. Larsen and P. Coppens, Acta Crystallogr. E 63, m2596 (2007).

07-08. The nature of the Ag(I)…Ag(I) interaction in different Ag(NH3)2 dimers embedded in supramolecular solids, S.-L. Zheng, A. Volkov, C. L. Nygren and P. Coppens, Chem. Eur. J. 13, 8583-8590 (2007).

07-07. Single-crystal-to-single-crystal E Z and Z E isomerizations of 3-chloroacrylic acid within the nanocavities of a supramolecular framework, S.-L. Zheng, M. Messerschmidt and P. Coppens, Chem. Commun. 2735-2737 (2007).

07-06. Single-crystal-to-single-crystal E to Z isomerization of tiglic acid in a supramolecular framework,  S.-L. Zheng, M. Messerschmidt and P. Coppens, Acta Crystallogr. B 63, 644-649 (2007).

07-05. A kHz heat load shutter for white-beam experiments at synchrotron sources, M. Gembicky, S.-I. Adachi and P. Coppens, J. Synchrotron Rad. 14, 295-296 (2007).

07-04. Hydrogen-bond quenching of photodecarbonylation in the solid state and recovery of reactivity by crystal engineering, J. Zhang, M. Gembicky, M. Messerschmidt  and P. Coppens, Chem. Commun. 2399-2401 (2007).

07-03. Response to spackman’s “comment on the paper ‘On the calculation of the electrostatic potential, electric field and electric field gradient from the aspherical pseudoatom model’, by Volkov, King, Coppens & Farrugia (2006)”, A. Volkov and P. Coppens, Acta Crystallogr. A 63, 201-203 (2007).

07-02. Improving the scattering factor formalism in protein refinement. Application of the University at Buffalo aspherical-atom databank to polypeptide structures, A. Volkov, M. Messerschmidt and P. Coppens, Acta Crystallogr. D 63, 160-170(2007).

2007-01. A theoretical databank of transferable aspherical atoms and its application to electrostatic interaction energy calculations of macromolecules, P. M. Dominiak, A. Volkov, X. Li, M. Messerschmidt and P. Coppens, J. Chem. Theory Comput. 3, 232-247 (2007).

06-10. On the design of ultrafast shutters for time-resolved synchrotron experiments, M. Gembicky and P. Coppens, J. Synchrotron Rad. 14, 133-137 (2006).

06-09. The effect of the environment on molecular properties: synthesis, structure, and photoluminescence of  Cu(I) Bis(2,9-dimethyl-1,10-phenanthroline) nano-clusters in eight different  supramolecular frameworks, S.-L. Zheng, M. Gembicky, M. Messerschmidt, P. M. Dominiak and P. Coppens, Inorg. Chem. 45, 9281-9289 (2006).

06-08. Supramolecular solids and time-resolved diffraction, P. Coppens, S.-L. Zheng, M. Gembicky, M. Messerschmidt and P. M. Dominiak, CrystEngComm. 8, 735-741 (2006).

06-07. On the calculation of the electrostatic potential, electric  field and electric field  gradient from the aspherical pseudoatom model, A. Volkov, H. F. King, P. Coppens and L.  J. Farrugia, Acta Crystallogr. A 62, 400-408 (2006).

06-06. Trinuclear Gold(I) triazolates: a new class of wide-band phosphors and sensors, C. Yang, M. Messerschmidt,  P. Coppens and M. A. Omary, Inorg. Chem. 45, 6592-6594 (2006).

06-05. Ligand-unsupported Au(I) chains with short Au(I)...Au(I) contacts, S.-L. Zheng, C. L. Nygren, M. Messerschmidt and P. Coppens, Chem. Commun. 3711 -3713 (2006).

06-04. Interaction energies between glycopeptide antibiotics and substrates in complexes determined by X-ray crystallography: application of a theoretical databank of aspherical atoms and a symmetry-adapted perturbation theory based set of interatomic potentials, X. Li, A. V. Volkov, K. Szalewicz and P. Coppens, Acta Crystallogr. D 62, 639-647 (2006).

06-03. Finding optimal radial-function parameters for sulfur atoms in the Hansen-Coppens multipole model through refinement of theoretical densities, P. M. Dominiak and P. Coppens, Acta Crystallogr. A 62, 224-227 (2006).

06-02. Experimental and density functional theoretical investigations of linkage isomerism in six-coordinate {FeNO}6 iron porphyrins with axial nitrosyl and nitro ligands, I. V. Novozhilova, P. Coppens, J. Lee, G. B. Richter-Addo and K. A. Bagley, J. Am. Chem. Soc. 128, 2093-2104 (2006).

2006-01. Dependence of the intermolecular electrostatic interaction energy on the level of theory and the basis set, A. V. Volkov, H. F. King and P. Coppens, J. Chem. Theory Comput. 2, 81-89 (2006).

05-14. [60]Fullerene complexes with supramolecular zinc tetraphenylporphyrin assemblies: synthesis, crystal structures, and optical properties, A. L. Litvinov, D. V. Konarev, A.Yu. Kovalevsky, I. S. Neretin, P. Coppens and R. N. Lyubovskaya, Crystal Growth & Design 5, 1807-1819 (2005).

05-13. A fast mechanical shutter for submicrosecond time-resolved synchrotron experimentso, M. Gembicky, D. Oss, R. Fuchs and P. Coppens, J. Synchrotron Rad. 12, 665-669 (2005).

05-12. Luminescence quenching and energy transfer in supramolecular solids, S.-L. Zheng and P. Coppens, Crystal Growth & Design 5(6), 2050-2059 (2005).

05-11. An unstable ligand-unsupported Cui dimer stabilized in a supramolecular framework, S.-L. Zheng, M. Messerschmidt and P. Coppens, Angew. Chem. 117, 4690-4693 (2005).

05-10. Charge densities come of age, P. Coppens, Angew. Chem. Int. Ed. 44, 6810-6811 (2005).

05-09. Photoinduced oxygen transfer and double-linkage isomerism in a cis-(NO)(NO2) transition-metal complex by photocrystallography, FT-IR spectroscopy and DFT calculations, A. Y. Kovalevsky, G. King, K. A. Bagley and P. Coppens, Chem. Eur. J. 11, 7254-7264 (2005).

05-08. Emission quenching of photoactive molecules embedded in supramolecular solids: synthesis, structure and photoluminescence studies of benzil in a CMCR-based inclusion complex with a saturated linker molecule, S.-L. Zheng and P. Coppens, CrystEngComm. 7(47), 289-293 (2005). 

05-07. Shedding light on the structure of a photoinduced transient excimer by time-resolved diffraction, I. I. Vorontsov, A. Y. Kovalevsky, Y.-S. Chen, T. Graber, M. Gembicky, I. V. Novozhilova, M. A. Omary and P. Coppens, Phys. Rev. Lett. 94, (2005).

05-06. (Tetrahydroborato)bis(triphenylphosphine)copper(I): a redetermination at 90 K, J. Moncol, M. Gembicky and P. Coppens, Acta Crystallogr. E 61, m242-m243 (2005).

05-05. Two novel bis(2,9-dimethyl-1,10-phenanthroline)copper(I) complexes: [Cu(dmp)2]2[PF6]2·0.5bpmh·CH3CN and [Cu(dmp)2][N(CN)2], G. King, M. Gembicky and P. Coppens, Acta Crystallogr. C 61, m329-m332 (2005).

05-04. On the refinement of time-resolved diffraction data: comparison of the random-distribution and cluster-formation models and analysis of the light-induced increase in the atomic displacement parameters, I. I. Vorontsov and P. Coppens, J. Synchrotron Rad. 12, 488-493 (2005).

05-03. Syntheses, structures, photoluminescence and theoretical studies of xanthone in crystalline resorcinarene-based inclusion complexes, S.-L. Zheng and P. Coppens, Chem. Eur. J. 11, 3583-3590 (2005).

05-02. The structure of short-lived excited states of molecular complexes by time-resolved X-ray diffraction, P. Coppens, I. I. Vorontsov, T. Graber, M. Gembicky and A. Yu. Kovalevsky, Acta Crystallogr. A 61, 162-172 (2005).

05-01. The use of synchrotron radiation in X-ray charge density analysis of coordination complexes, P. Coppens, B. Iversen and F. K. Larsen, Coordination Chemistry Reviews 249, 179-195 (2005).

04-14. Response to the paper "A comparison between experimental and theoretical aspherical-atom scattering factors for charge-density refinement of large molecules", by Pichon-Pesme, Jelsch, Guillot & Lecomte (2004), A. Volkov, T. Koritsanszky, X. Li and P. Coppens, Acta Crystallogr. A 60, 638-639 (2004).

04-13. Solid-state spectroscopic properties and the geometry of binuclear rhodium(I) diisocyanoalkane complexes, O. Gerlits, A. Yu. Kovalevsky and P. Coppens, Dalton Trans. 3955-3962 (2004).

04-12.Cu(I)(2,9-bis(trifluoromethyl)-1,10-phenanthroline)2+ complexes: correlation between solid-state structure and photoluminescent properties, A. Yu. Kovalevsky, M. Gembicky and P. Coppens, Inorg. Chem. 43, 8282-8289 (2004).

04-11. A very large Rh-Rh bond shortening on excitation of the [Rh2(1,8-diisocyano-p-menthane)4]2+ ion by time-resolved synchrotron X-ray diffraction, P. Coppens, O. Gerlits, I. I. Vorontsov, A. Yu. Kovalevsky, Y.-S. Chen, T. Graber and I. V. Novozhilova, Chem. Commun. 2144 - 2145 (2004).

04-10. The interplay between experiment and theory in charge density analysis, P. Coppens and A. Volkov, Acta Crystallogr. A 60, 357-364 (2004).

04-09. Variable conformation of benzophenone in a series of resorcinarene-based supramolecular frameworks, B.-Q. Ma and P. Coppens, Crystal Growth & Design 4, 1377-1385 (2004).

04-08. Combination of the exact potential and multipole methods (EP/MM) for evaluation of intermolecular electrostatic interaction energies with pseudoatom representations of molecular electron densities, A. V. Volkov, T. S. Koritsanszky and P. Coppens, P. Chem. Phys. Lett. 391, 170-175 (2004).

04-07. Single and double linkage isomerism in a six-coordinate iron porphyrin containing nitrosyl and nitro ligands, J. Lee, A. Yu. Kovalevsky, I. V. Novozhilova, K. A. Bagley, P. Coppens and G. B. Richter-Addo, J. Am. Chem. Soc. 126, 7180-7181 (2004).

04-06. Symmetry induced supramolecular assembly of a resorcinarene trimeric molecular box, B. Ma and P. Coppens, Chem. Commun. 932-933 (2004).

04-05. Ab Initio quality electrostatic atomic and molecular properties including intermolecular energies from a transferable theoretical pseudoatom databank, A. Volkov, X. Li, T. Koritsanszky and P. Coppens, J. Phys. Chem. A108, 4283-4300 (2004).

04-04. Geometry changes of a Cu(I) phenanthroline complex on photoexcitation in a confining medium by time-resolved X-ray diffraction, P. Coppens, I. I. Vorontsov, T. Graber, A. Yu. Kovalevsky, Y.-S. Chen, G. Wu, M. Gembicky and I. V. Novozhilova, J. Am. Chem. Soc. 126, 5980-5981 (2004).

04-03. Structure and photoluminescence of a benzil nanocolumn in a C-Methylcalix[4] resorcinarene-based framework, B.-Q. Ma, L. F. Vieira Ferreira and P. Coppens, Org. Lett., Vol. 6,1087-1090 (2004).

04-02. On the nature of the lowest triplet excited state of the [Rh2(1,3-diisocyanopropane)4]2+ Ion, I. V. Novozhilova, A. V. Volkov and P. Coppens, Inorganic Chemistry, Vol. 43, 2299-2307 (2004).

04-01. Calculation of electrostatic interaction energies in molecular dimers from atomic multipole moments obtained by different methods of electron density partitioning, A. Volkov and P. Coppens, J. Comput. Chem, 25, 921-934 (2004).

03-11. What can time-resolved diffraction tell us about transient species?: excited-state structure determination at atomic resolution, P. Coppens, Chem. Commun. (Focus Article) 1317-1320 (2003).

03-10. Solid-state structure dependence of the molecular distortion and spectroscopic properties of the Cu(I) Bis(2,9-dimethyl-1,10-phenanthroline) Ion, A. Yu. Kovalevsky, M. Gembicky, I. V. Novozhilova and P. Coppens, Inorganic Chemistry, Vol. 42, 8794-8802 (2003).

03-09. Transformation of a C-methylcalix[4]resorcinarene-based host-guest complex from a wave-like to a novel triangular brick-wall architecture, B. Ma and P. Coppens, Chem. Commun. 504-505 (2003).

03-08. Multiple conformations of benzil in resorcinarene-based supramolecular host matrixes, B. Ma, Y. Zhang and P. Coppens,, J. Org. Chem. 9467-9472 (2003).

03-07. MLCT state structure and dynamics of a Copper(I) Diimine complex characterized by pump-probe X-ray and lasers spectroscopies and DFT calculations, L. X. Chen, G. B. Shaw, I. Novozhilova, T. Liu, G. Jennings, K. Attenkofer, G. J. Meyer and P. Coppens, , J. Am. Chem. Soc. 125, 7022-7034 (2003).

03-06. Formation of pyrene nano-rods within a supramolecular framework, B. Ma and P. Coppens, Chem. Commun. 2290-2291 (2003).

03-05. Investigation of Zr-C, Zr-N, and potential agostic interactions in an organozirconium complex by experimental electron density analysis, S. Pillet, G. Wu, V. Kulsomphob, B. G. Harvey, R. D. Ernst and P. Coppens, J. Am. Chem. Soc. 125, 1937-1949 (2003).

03-04. On the choice of d-orbital coordinate system in charge-density studies of low-symmetry transition-metal complexes, J. R. Sabino and P. Coppens, Acta Crystallogr. A59, 127-131 (2003).

03-03. Theoretical analysis of the triplet excited state of the [Pt2(H2P2O5)4]4- ion and comparison with time-resolved X-ray and spectroscopic results, I. V. Novozhilova, A. V. Volkov and P. Coppens, J. Am. Chem. Soc. 125, 1079-1087 (2003).

03-02. Light-induced metastable linkage isomers of ruthenium sulfur dioxide complexes, A. Yu. Kovalevsky, K. A. Bagley, J. M. Cole and P. Coppens, Inorg. Chem. 42, 140-147 (2003).

03-01. Three-fold interpenetrating three-dimensional networks based on C-methylcalix[4]resorcinarene incorporating benzophenone guest molecules, B. Ma and P. Coppens, Chem. Commun. 424-425 (2003).

02-13. Time-resolved chemistry at atomic resolution, P. Coppens and I. V. Novozhilova, Faraday Discuss. 122, 1–11 (2002).

02-12. Application of charge density methods to a protein model compound: Calculation of Coulombic intermolecular interaction energies from the experimental charge density,  X. Li, G. Wu, Y. A. Abramov, A. V. Volkov and P. Coppens, Proceedings of Natural Academy of Science of the United States of America 99, 12132-12137 (2002).

02-11. The first photocrystallographic evidence for light-induced metastable linkage isomers of ruthenium sulfur dioxide complexes, A.Yu. Kovalevsky, K. A. Bagley and P. Coppens, J. Am. Chem. Soc. 124, 9241-9248 (2002).

02-10. Aspherical-atom scattering factors from molecular wave functions. 1. Transferability and conformation dependence of atomic electron densities of peptides within the multipole formalism, T. Koritsanszky, A. Volkov and P. Coppens, Acta Crystallogr. A58, 464-472 (2002).

02-09. Crystal engineering, solid-state spectroscopy and time-resolved diffraction, P. Coppens, B. Ma, O. Gerlits, Y. Zhang and P. Kulshrestha, CrystEngComm. 4, 302-309 (2002).

02-08. The correction of reflection intensities for incomplete absorption of high energy X-rays in the CCD phosphor, G. Wu, B. L. Rodrigues and P. Coppens, J. Appl. Crystallogr. 35, 356-359 (2002).

02-07. Synthesis and structure of multi-component crystals of fullerenes and metal tetraarylporphyrins, D. V. Konarev, A. Yu. Kovalevsky, X. Li, I. S. Neretin, A. L. Litvinov, N. V. Drichko, Yu. L. Slovokhotov, P. Coppens and R. N. Lyubovskaya, Inorg. Chem. 41, 3638-3646 (2002).

02-06. A novel scoop-shaped conformation of C-methylcalix[4]resorcinarene, B. Ma and P. Coppens, Chem. Commun. 424-425 (2002).

02-05. {4,4'-bis[p-(diethylamino)-a-styryl]-2,2'-bipyridine}-tricarbonylchlororhenium(I), O. O. Gerlits and P. Coppens, Acta Crystallogr. E57, m164-m166 (2001).

02-04. Errata photoinduced linkage isomers of transition-metal nitrosyl compounds and related complexes, P. Coppens, I. Novozhilova and A. Kovalevsky, Chem. Rev. 102, 1803-1803 (2002).

02-03. Photoinduced linkage isomers of transition metal nitrosyl compounds and related complexes, P. Coppens, I. Novozhilova and A. Kovalevsky, Chem. Rev. 102, 861-884 (2002).

02-02. Structural variation and supramolecular isomerism in the C-methylcalix[4]resorcinarene/bipyridine system, B.-Q. Ma, Y. Zhang and P. Coppens, Crystal Growth & Design 2, 7-13 (2002).

02-01. Excited state structure by time-resolved X-ray diffraction, C. D. Kim, S. Pillet, G. Wu, W.K. Fullagar and P. Coppens, Acta Crystallogr. A58, 133-137 (2002).

01-07. DFT studies of blue protein model compounds, M. Breza, J. Ko and P. Coppens, In Challenges for Coordination Chemistry in the New Century, M. Melnik and A. Sirota (eds), Vol. 5, Slovak Technical University Press: Bratislava, (2001).

01-06. Relativistic analytical wave functions and scattering factors for neutral atoms beyond Kr and for all chemically important ions up to I, P. Macchi and P. Coppens, Acta Crystallogr. A57, 656-662 (2001).

01-05. Multiple structures in supramolecular solids: benzophenone embedded in three different C-methylcalix[4]-resorcinarene/bipyridine frameworks, B.-Q. Ma, Y. Zhang and P. Coppens, Crystal Growth and Design 1, 271-275 (2001).

01-04. The chair conformation of C-methylcalix[4]resorcinarene in a novel stepped supramolecular framework, B.-Q. Ma, Y. Zhang and P. Coppens, Crystal Eng. Commun. 20, 1-3 (2001).

01-03. Chemical applications of X-ray charge density analysis, T. S. Koritsanszky and P. Coppens, Chem. Rev. 101, 1583-1628 (2001).

01-02. Critical examination of the radial functions in the Hansen-Coppens multipole model through topological analysis of primary- and refined-theoretical densities, A. Volkov and P. Coppens, Acta Crystallogr. A57, 395-405 (2001).

01-01. Density optimized radial exponents for X-ray charge density refinement from ab initio crystal calculations, A. Volkov, Y. A. Abramov and P. Coppens, Acta Crystallogr. A47, 272-282 (2001).

00-14. Synthesis and crystal structure of C60 complex with a bis(ethylenedithio)tetrathiafulvalene radical cation salt: (BEDT-TTF I3)C60, D. V. Konarev, A. Yu. Kovalevsky, P. Coppens and R. N. Lyubovskaya, Chem. Comm. 2357-2358 (2000).

00-13. A modified Pinkerton-type He gas-flow system for high-accuracy data collection at the X3 SUNY synchrotron beamline at NSLS, L. Ribaud, G. Wu, Y. Zhang and P. Coppens, J. Appl. Cryst. 34, 76 (2000).

00-12. Does C-methylcalix[4]resorcinarene always adopt the crown shape conformation? A resorcinarene/ bipyridine/decamethylruthenocene supramolecular clathrate with a novel framework structure, Y. Zhang, C. D. Kim and P. Coppens Chem. Comm. 2299 - 2300 (2000).

00-11. On the photochemical behavior of the [Ru(NH3)4(NO) nicotinamide]3+ cation and the relative stability of light-induced metastable isonitrosyl isomers of Ru complexes, C. D. Kim, I. Novozhilova, M. S. Goodman, K. A. Bagley and P. Coppens, Inorg. Chem. 39, 5791 (2000).

00-10. The experimental charge density approach (ECDA) in the evaluation of intermolecular interactions. Application of a new module of the XD programming package to several solids including a pentapeptide, Yu. A. Abramov, A. Volkov, G. Wu and P. Coppens, Acta Crystallogr. A56, 585-591 (2000).

00-09. First observation of photo-induced nitrosyl linkage isomers of iron nitrosyl porphyrins, L. Cheng, I. Novozhilova, C. D. Kim, A. Kovalevsky, K. A. Bagley, P. Coppens and G. B. Richter-Addo, J. Am. Chem. Soc. 122, 7142-7143 (2000).

00-08. Instrumentation for photo-crystallographic experiments of transient species, W. K. Fullagar, G. Wu, C. Kim, L. Ribaud, G. Sagerman and P. Coppens, J. Synchr. Rad. 7, 229-235 (2000).

00-07. Experimental, Hartree-Fock and Density Functional Theory investigations of the charge density, dipole moment, electrostatic potential and electric field gradients in L-asparagine monohydrate, W. Arnold, L.K. Sanders, M.T. McMahon, A.V. Volkov, G. Wu, P. Coppens, S.R. Wilson, N. Godbout and E. Oldfield, J. Am. Chem. Soc. 122, 4708-4717 (2000).

00-06. Photo-induced linkage isomerism of transition metal nitrosyl and dinitrogen complexes studied by photocrystallographic techniques, D.V. Fomitchev, I. Novozhilova and P. Coppens, Tetrahedron. 56, 6813-6820 (2000).

00-05. Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density, A. Volkov, C. Gatti, Yu. Abramov and P. Coppens, Acta Cryst. A56, 252-258 (2000).

00-04. On the origin of topological differences between experimental and theoretical crystal charge densities, A. Volkov, Yu. Abramov, P. Coppens and C. Gatti, Acta Cryst. A56, 332-339 (2000).

00-03. Anisotropic atom-atom potentials from X-ray charge densities: application to intermolecular interactions and lattice energies in some biological and nonlinear optical materials, Yu. A. Abramov, A. Volkov and P. Coppens, J. Mol. Struct. (THEOCHEM) 529, 27-35 (2000).

00-02. Use of X-ray charge density in the calculation of intermolecular interactions and lattice energies: application to glycylglycine, DL-histidine and DL-proline and comparison with theory, Y.A. Abramov, A. Volkov, G. Wu and P. Coppens, J. Phys. Chem. B104, 2183-2188 (2000).

00-01. The first crystallographic evidence for side-on coordination of N2 to a single metal center in a photo induced metastable state, D.V. Fomitchev, K. A. Bagley and P. Coppens, J. Am. Chem. Soc. 122, 532-533(2000).

99-11. Light-induced metastable linkage isomers of transition metal nitrosyls, D. V. Fomitchev and P. Coppens, Comments Inorg. Chem. 21, 131-148 (1999).

99-10. The use of synchrotron radiation in chemical crystallography: charge density analysis, resonance diffraction and the study of transient species, P. Coppens, G. Wu, A. Volkov, Y. Abramov, Y. Zhang, W. K. Fullagar and L. Ribaud, Trans. Am. Crystallogr. Assoc. 34, 51-64 (1999).

99-09. The change in the X-ray dipole moment as a quantitative measure of the polarizing effect of the molecular environment: application to a complex of p-amino-p’-nitrobiphenyl with triphenylphosphine oxide, Y. Zhang and P. Coppens, Chem. Comm. 23, 2425-2426 (1999).

99-08. Multi-sublattice (intergrowth) structures and the design of functional solids, P. Coppens, Crystal Eng. 433-540 (1999).

99-07. Photo-induced metastable linkage isomers of ruthenium nitrosyl porphyrins, D. V. Fomitchev, P. Coppens, T. Li, K. A. Bagley, L. Chen and G. B. Richter-Addo, Chem. Comm. 2013-2014 (1999).

99-06. On the errors in molecular dipole moments derived from accurate diffraction data, P. Coppens, A. Volkov and Y. Abramov, Acta Cryst. A55, 965-967 (1999).

99-05. On the evaluation of molecular dipole moments from multipole refinement of X-ray diffraction data, Y. A. Abramov, A. V. Volkov and P. Coppens, Chem. Phys. Lett. 311, 81-86 (1999).

99-04. X-ray charge density study of p-amino-p'-nitrobiphenyl at 20° K using a CCD area detector and synchrotron radiation: a very large dipole moment enhancement in the solid state, A. Volkov, G. Wu and P. Coppens, J. Synchr. Rad. 6, 1007-1015 (1999).

99-03. Engineering crystals for excited-state diffraction studies: structure and spectroscopic properties of two polymorphic modifications of the 4,4'-dihydroxybenzophenone/4,13-diaza-18-crown-6 complex, Y. Zhang, G. Wu, B. R. Wenner, F. V. Bright and P. Coppens, Crystal Eng. 2, 1-8 (1999).

99-02. The 20K structure of p-amino-p'-nitrobiphenyl in the non-constraining environment of its b -cyclodextrin inclusion complex, T. J. Brett, S. Liu, P. Coppens and J. J. Stezowski, Chem. Comm. 6, 551-552 (1999).

99-01. Experimental charge densities and intermolecular interactions: electrostatic and topological analysis of DL-histidine, P. Coppens, Y. Abramov, M. Carducci, B. Korjov, I. Novozhilova, C. Alhambra and M. R. Pressprich, J. Am. Chem. Soc. 121, 2585-2593 (1999).

98-09. Multi-temperature resonance diffraction and structural study of the mixed valence complex Fe3O(OOCC-(CH3)3)(C5H5N)3, G. Wu, Y. Zhang, L. Ribaud, P. Coppens, C. Wilson, B. B. Iversen and F. Krebs Larsen, Inorg. Chem. 37, 6078-6083 (1998).

98-08. Room- and low-temperature crystallographic study of the ambient pressure organic superconductor (BEDT-TTF)4Hg2.89Br8, R. Li, V. Petricek, G. Yang and P. Coppens, Chem. Mater. 10, 1521-1529 (1998).

98-07. Combined X-ray diffraction and density functional study of [Ni(NO)(h5-Cp*)] in the ground and light-induced metastable state, D. V. Fomitchev, T. R. Furlani and P. Coppens, Inorg. Chem. 37(7), 1519-1526 (1998).

98-06. Crystallography of molecular excited states: transition metal nitrosyl complexes and the study of transient species, P. Coppens, D. V. Fomitchev, M. D. Carducci and K. Culp, J. Chem. Soc., Dalton Trans. 6, 865-872 (1998).

98-05. On the correction of reflection intensities recorded on imaging plates for incomplete absorption in the phosphor layer, J. Zaleski, G. Wu and P. Coppens, J. Appl. Cryst. 31, 302-304 (1998).

98-04. Nonlinear least-squares fitting of numerical relativistic atomic wave functions by a linear combination of Slater-type functions for atoms with Z=1-36, Z. Su and P. Coppens, Acta Cryst. A54, 646-652 (1998).

98-03. A device for low-temperature crystal-reorientation in data collection with the oscillation method, A. Darovsky and P. Coppens, J. Appl. Cryst. 31, 296-298 (1998).

98-02. On the analysis of reversible lighted-induced changes in molecular crystals, Y. Ozawa, M. R. Pressprich and P. Coppens, J. Appl. Cryst. 31, 128-135 (1998).

98-01. Low temperature synchrotron radiation study of a twinned disordered crystal of bis(4,4'-bromophenyl)-61,61-diylmethano fullerene C60, B. B. Iversen, A. Darovsky, R. Bolotovsky and P. Coppens, Acta Cryst. B54, 174-179 (1998).



For further information, please contact Dr. Philip Coppens at: coppens@buffalo.edu




 

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