Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT). ADF was first developed in the early seventies by the group of E.Department of Chemistry : : University at Buffalo : : » Philip Coppens. Distinguished Research Professor of Chemistry. Office: 7. 32 Natural Sciences Complex. Phone: (7. 16) 6. Fax: (7. 16) 6. 45- 6. E- mail: coppens@buffalo. Education: B. S., University of Amsterdam, The Netherlands (1. Ph. D., University of Amsterdam (1. Doctor Honoris Causa, University of Nancy, France (1. Corresponding Member, Royal Dutch Academy of Sciences. Awards and Honors: Kolos Award of the Polish Chemical Society, September 2. American Crystallographic Association Fellow (2. ACA fellows)Honored by Special Symposium, American Crystallographic Association meeting, New Orleans, May 2. Western New York Pioneer of Science Award of the Hauptman- Woodward Medical Research Institute (2. Ewald Prize of the International Union of Crystallography (2. National Science Foundation, Creativity Award (2. Nishikawa Prize of the Crystallography Society of Japan (2. Henry M. Woodburn Chair of Chemistry (1. There is unequivocal evidence of an inverse association between plasma high-density lipoprotein (HDL) cholesterol concentrations and the risk of cardiovascular disease, a finding that has led to the hypothesis that. ADF Powerful DFT software for modeling chemistry. Our flagship computational chemistry program Amsterdam Density Functional is particularly strong in understanding and predicting structure, reactivity, and spectra of molecules. Main focus of GENE QUANTIFICATION web page is to describe and summarize all technical aspects involved in quantitative gene expression analysis using real-time RT-PCR and competitive RT-PCR. It illustrates the usefulness of.
Gregori Aminoff Prize of the Royal Swedish Academy of Sciences (1. Schoellkopf Award of the Western New York Section of the American Chemical Society (1. Harker Award of The Hauptman- Woodward Medical Research Institute (1. Honorable Visitor of the National Science Council of the Republic of China (1. Martin Buerger Award of the American Crystallographic Association (1. AAAS Fellow (1. 99. Doctor Honoris Causa, University of Nancy (1. Corresponding Member, Royal Dutch Academy of Sciences. Specializations: Chemical Crystallography. Physical Chemistry. X- ray Charge Density Analysis. Time- Resolved Diffraction Studies. Research Interests: Structure and Physical Properties of Functionalized Polyoxotitanate Nanoparticles. Time- resolved Studies of Light- induced Excited States in Molecular Crystals. Light- induced Chemical Reactions in Crystals. Method Development for Time- Resolved Diffraction Studies. Measurement of Charge Densities by Accurate X- ray Diffraction Methods and their Analysis. Synchrotron Crystallography, Including Resonance Scattering as Applied to Solid State Chemistry. Photochemistry of Molecules embedded in Supramolecular Solids. Research Summary: Our work combines crystallography, chemical synthesis, theoretical chemistry and spectroscopy in a comprehensive approach to chemical research. It includes the development of new methods for the study of solids by X- ray diffraction and spectroscopy. Using synchrotron radiation and excitation by laser- light at low temperature we determine the geometry of molecular species that exist for only microseconds or less. We also study chemical reactions in complex solids and examine how the molecule changes and the kinetics of change as the reaction proceeds. We use the methods of crystal engineering to synthesize new supramolecular solids. They are used to study the properties of molecules embedded as guest in the cavities of molecular frameworks. As in solutions this allows molecular dilution, but with the distinction that a periodic array is maintained. As X- rays are scattered by the electrons, X- ray diffraction can be used to map the electron distribution in solids, thus shedding light on the chemical bonding in molecules. Recently, we have focused attention on the derivation of the electrostatic potential and other electrostatic properties, such as dipole and quadrupole moments. The electrostatic properties are of importance for the understanding of chemical reactivity, the lattice energy of crystals, the folding of biological macromolecules, and the interactions between enzymes and substrates. Selected Recent Publications: Perspective: On the relevance of slower- than- femtosecond time scales in chemical structural- dynamics studies. Coppens, P., Structural Dynamics. The old and the new: my participation in the development of chemical crystallography during 5. Scr. accepted (2. New Methods in Time Resolved Laue Pump- Probe Crystallography at Synchrotron Sources. Coppens, P.; Fournier, B., J. Rad. 2. 01. 5, 2. S1. 60. 05. 77. 51. Photoelectrochemical hole injection revealed in polyoxotitanate nanocrystals functionalized with organic adsorbates. H.; Coppens, P.; Brudvig, G. Soc. 2. 01. 4, 1. Six questions on topology in theoretical chemistry. Chem. 2. 01. 5, 1. Shedding light on the photochemistry of coinage- metal phosphorescent materials: a time- resolved Laue diffraction study of an Ag. I- Cu. I tetranuclear complex. K., Radoslaw; Fournier, Bertrand; Trzop, Elzbieta; Sokolow, Jesse; Henning, Robert; Chen, Yang; Coppens, Philip, Inorg. Crystallography and Properties of Polyoxotitanate Nanoclusters. Coppens, P.; Chen, Y.; Trzop, E., Chem. An optical chopper for generation of short X- ray pulses to allow in- house time- resolved photocrystallography. Kaminski, R.; Nottingham, G.; Coppens, P., J. Cryst. 2. 01. 4, 4. S1. 60. 05. 76. 71. X. Relating structure and photoelectrochemical properties: electron injection by structurally and theoretically characterized transition metal- doped phenanthroline- polyoxotitanate nanoparticles. N.; Chen, Y.; Nasca, J. N.; Trzop, E.; Watson, D. F.; Coppens, P., Phys . C4. CP0. 25. 09. A. Analysis of multicrystal pump- probe data sets I. Expressions for the Ratio model. Fournier, B.; Coppens, P., Acta Crystallogr. A 2. 01. 4, A7. 0, 5. S2. 05. 32. 73. 31. On the assessment of time- resolved diffraction results. Fournier, B.; Coppens, P., Acta Crystallogr. A 2. 01. 4, A7. 0, 2. S2. 05. 32. 73. 31. A novel manganese- doped large polyoxotitanate nanocluster. Chen, Y.; Trzop, E.; Makal, A. M.; Chen, Y.- S.; Coppens, P., Dalton Trans. C3. DT5. 34. 16. B. Direct Observation of the Binding Mode of the Phosphonate Anchor to Nanosized Polyoxotitanate Clusters. Chen, Y.; Trzop, E.; Sokolow, J. D.; Coppens, P., Chem. A manganese- doped polymeric framework of polyoxotitanate nanoclusters with a narrow band gap. D.; Trzop, E.; Coppens, P., Dalton Trans. A large manganese- doped polyoxotitanate nanocluster: Ti. Mn. O1. 4(OH)2(OEt)2. Chen, Y.; Sokolow, J.; Trzop, E.; Chen, Y.- S.; Coppens, P., J. Nanosized Alkali- Metal- Doped Ethoxotitanate Clusters. Chen, Y.; Trzop, E.; Makal, A.; Sokolow, J. D.; Coppens, P., Inorg. The interaction between theory and experiment in charge density analysis. On the Biexponential Decay of the Photoluminescence of the Two Crystallographically- Independent Molecules in Crystals of . Coppens, P.; Sokolow, J.; Trzop, E.; Makal, A.; Chen, Y., J. Excitons and Excess Electrons in Nanometer Size Molecular Polyoxotitanate Clusters: Electronic Spectra, Exciton Dynamics, and Surface States. Bao, J.; Yu, Z.; Gundlach, L.; Benedict, J. B.; Coppens, P.; Chen, H. R.; Piotrowiak, P., J. B 2. 01. 3, 1. 17 (1. Binding modes of carboxylate- and acetylacetonate- linked chromophores to homodisperse polyoxotitanate nanoclusters. The Laue. Util toolkit for Laue Photocrystallography. Spot finding and integration Jaros. Kalinowski, Bertrand Fournier, A. Radiat. 1. 9, 6. 37- 6. Interfacial Electron Transfer in Functionalized Polyoxotitanate Nanocrystals, R. Soc. 1. 34, 8. 91. Measuring picosecond excited state lifetimes at synchrotron sources, B. Rad., 1. 9, 4. 97- 5. Restricted Photochemistry in the Molecular Solid State: Structural changes on Photoexcitation of Cu(I) Phenanthroline metal- to- ligand- charge- transfer (MLCT) complexes by Time- Resolved Diffraction, A. Chem A1. 16, 3. 35. Ultrafast spin- state photoswitching in a crystal and slower consecutive processes investigated by femtosecond optical spectroscopy and picosecond X- ray diffraction, E. Phys. 1. 4, 6. 18. The Laue. Util toolkit for Laue Photocrystallography: I. Rapid orientation matrix determination for intermediate size unit- cell Laue data, J. Cryst. 4. 4, 1. 18. The development of Laue techniques for single pulse diffraction of chemical complexes: time- resolved Laue diffraction on a binuclear- rhodium organometallic complex, A. Coppens, Acta Cryst. A6. 7, 3. 19- 3. 26 (2. Real- time Crystallography of Photoinduced Processes in Supramolecular Framework Solids, P. Zheng, Supramolecular Photochemistry: Controlling Photochemical Processes, V. Inoue Eds., John Wiley & Sons, Hoboken, NJ, USA, p. Molecular excited state structure by time- resolved pump- probe X- ray diffraction. What is new and what are the prospects for further progress? Lett. 2, 6. 16- 6. Time- resolved Laue diffraction of excited species at atomic resolution: 1. Rh. 2(. Commun. 4. Large polyoxotitanate clusters: well- defined models for pure- phase Ti. O2 structures and surfaces, J. Soc. 1. 32, 1. 36. Vacuum compatible, high speed air bearing chopper, B. Coppens, Proceedings of the Euspen International Conference (2. LASER – a program for response- ratio refinement of time- resolved diffraction data, I. Cryst. 4. 3, 1. 12. Data scaling and temperature calibration in time- resolved photocrystallographic experiments, M. Coppens, Acta Cryst. A6. 6, 6. 32- 6. 36 (2. Constrained excited state structure in molecular crystals by means of the QM/MM approach – towards the prediction of photocrystallographic results, R. On R- factors for dynamic- structure crystallography, P. Synchrotron Rad. 1. Charge density analysis of the ground state of the photochromic 1,1. II) bis(thiolate) complex, S. B6. 6, 3. 66- 3. 72 (2. The crystalline nanocluster phase as a medium for structural and spectroscopic studies of light absorption of photosensitizer dyes on semiconductor surfaces, J. Soc. 1. 32, 2. 93. Time- resolved synchrotron diffraction and theoretical studies of very short- lived photo- induced molecular species, P. A 6. 6, 1. 79- 1. Direct observation of a photo- induced non- stabilized nitrile imine structure in the solid state, S.- L. Soc. 1. 31, 1. 80. Capturing and analyzing the excited state structure of a Cu(I)phenanthroline complex by time- resolved diffraction and theoretical calculations, I. Soc. 1. 31, 6. 56. Charge density analysis of the (C- C). Soc. 1. 31, 6. 15. 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. D 6. 5, 4. 85- 4.
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