| 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.
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
09-06.
Charge density analysis of the
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
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.
08-03.
A
phase transition hidden in higher dimensions, P. Coppens, Perspective
Commentary, Science 319, 41-42
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
07-09.
Di-µ-nitrosyl-bis[
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.
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).
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).
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).
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).
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).
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).
Chemical applications of X-ray charge density
analysis, T. S. Koritsanszky and P. Coppens, Chem. Rev. 101,
1583-1628 (2001).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
Light-induced metastable linkage isomers of
transition metal nitrosyls, D. V. Fomitchev and P. Coppens, Comments
Inorg. Chem. 21, 131-148 (1999).
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).
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).
Multi-sublattice (intergrowth) structures and
the design of functional solids, P. Coppens, Crystal Eng. 433-540 (1999).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
