Готові списки джерел за темами / Open Shell Molecular Systems

Добірка наукової літератури з теми "Open Shell Molecular Systems"

Автор: Grafiati

Опубліковано: 7 вересня 2023

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Статті в журналах з теми "Open Shell Molecular Systems"

Nakano, Masayoshi, and Benoît Champagne. "Nonlinear optical properties in open-shell molecular systems." Wiley Interdisciplinary Reviews: Computational Molecular Science 6, no. 2 (February 25, 2016): 198–210. http://dx.doi.org/10.1002/wcms.1242.

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Zhang, Yu, Linqiu Li, Sergei Tretiak, and Tammie Nelson. "Nonadiabatic Excited-State Molecular Dynamics for Open-Shell Systems." Journal of Chemical Theory and Computation 16, no. 4 (March 2, 2020): 2053–64. http://dx.doi.org/10.1021/acs.jctc.9b00928.

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Feldt, Milica, and Ricardo A. Mata. "Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell Systems." Journal of Chemical Theory and Computation 14, no. 10 (August 28, 2018): 5192–202. http://dx.doi.org/10.1021/acs.jctc.8b00727.

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Nakano, Masayoshi, Kotaro Fukuda, Soichi Ito, Hiroshi Matsui, Takanori Nagami, Shota Takamuku, Yasutaka Kitagawa, and Benoît Champagne. "Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems." Journal of Physical Chemistry A 121, no. 4 (January 20, 2017): 861–73. http://dx.doi.org/10.1021/acs.jpca.6b11647.

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Nakano, Masayoshi, and Benoît Champagne. "Theoretical Design of Open-Shell Singlet Molecular Systems for Nonlinear Optics." Journal of Physical Chemistry Letters 6, no. 16 (August 7, 2015): 3236–56. http://dx.doi.org/10.1021/acs.jpclett.5b00956.

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Haque, Azizul, and Uzi Kaldor. "Open-shell coupled-cluster theory applied to atomic and molecular systems." Chemical Physics Letters 117, no. 4 (June 1985): 347–51. http://dx.doi.org/10.1016/0009-2614(85)85242-8.

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Perlt, Eva, Christina Apostolidou, Melanie Eggers, and Barbara Kirchner. "Unrestricted Floating Orbitals for the Investigation of Open Shell Systems." International Journal of Chemistry 8, no. 1 (January 26, 2016): 194. http://dx.doi.org/10.5539/ijc.v8n1p194.

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<p>The floating orbital molecular dynamics approach treats the basis functions' centers in ab initio molecular dynamics simulations variationally optimized in space rather than keeping them strictly fixed on nuclear positions. An implementation of the restricted theory for closed shell systems is already available (Perlt et al., Phys. Chem. Chem. Phys., 2014, 16, 6997–7005). In this article, the extension of the methodology to the unrestricted theory in order to cover open shell systems is introduced. The methyl radical serves as a test system to prove the correctness of the implementation and to demonstrate the scope of this method. The available spin density plots and vibrational spectra are compared to those obtained from atom-centered bases. Finally, more complex systems as well as further properties to be studied in future investigations by floating orbitals are suggested.</p>

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Cheng, Lixue, Jiace Sun, J. Emiliano Deustua, Vignesh C. Bhethanabotla, and Thomas F. Miller. "Molecular-orbital-based machine learning for open-shell and multi-reference systems with kernel addition Gaussian process regression." Journal of Chemical Physics 157, no. 15 (October 21, 2022): 154105. http://dx.doi.org/10.1063/5.0110886.

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We introduce a novel machine learning strategy, kernel addition Gaussian process regression (KA-GPR), in molecular-orbital-based machine learning (MOB-ML) to learn the total correlation energies of general electronic structure theories for closed- and open-shell systems by introducing a machine learning strategy. The learning efficiency of MOB-ML(KA-GPR) is the same as the original MOB-ML method for the smallest criegee molecule, which is a closed-shell molecule with multi-reference characters. In addition, the prediction accuracies of different small free radicals could reach the chemical accuracy of 1 kcal/mol by training on one example structure. Accurate potential energy surfaces for the H10 chain (closed-shell) and water OH bond dissociation (open-shell) could also be generated by MOB-ML(KA-GPR). To explore the breadth of chemical systems that KA-GPR can describe, we further apply MOB-ML to accurately predict the large benchmark datasets for closed- (QM9, QM7b-T, and GDB-13-T) and open-shell (QMSpin) molecules.

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Frishberg, C., L. Cohen, and P. Blumenau. "Hartree-fock density matrix equation: Open-shell systems." International Journal of Quantum Chemistry 18, S14 (June 19, 2009): 161–65. http://dx.doi.org/10.1002/qua.560180820.

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Pruitt, Spencer R., Dmitri G. Fedorov, and Mark S. Gordon. "Geometry Optimizations of Open-Shell Systems with the Fragment Molecular Orbital Method." Journal of Physical Chemistry A 116, no. 20 (May 11, 2012): 4965–74. http://dx.doi.org/10.1021/jp302448z.

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Дисертації з теми "Open Shell Molecular Systems"

BRUNO, GIOVANNA. "QUANTUM OBSERVABLES OF OPEN-SHELL SYSTEMS. A THEORETICAL STUDY." Doctoral thesis, Università degli Studi di Milano, 2022. http://hdl.handle.net/2434/936434.

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This PhD thesis reports original research results concerning the development of theoretical models and computational protocols for the quantification and analysis of two of the most important quantum observables of open-shell systems: the electron spin density and the phosphorescence energy gap. In the first part, a comprehensive theory of the electron spin density topology is proposed for the first time [1]. Several new notions (spin density critical points, molecular spin graphs, spin density basins, spin maxima and spin minima joining paths etc.) and descriptors (local and integral spin polarization indeces, basin average spin density etc.) are introduced. This analysis reveals that the spin density topology, based on precise mathematical notions, can unveil precious information on the physical structure of spin-polarized systems. In particular, it enables to describe and quantify spin polarization and delocalization mechanisms and, at the same time, to evaluate the dependence of spin density distributions on the adopted level of theory. In the second part instead, the performance of the domain-based local pair natural orbital (DLPNO) variant of the “gold standard” CCSD(T) method for the prediction of phosphorescence energies of aromatic chromophores is investigated for the first time [2]. An extensive analysis of both accuracy and computational cost of the main parameters of the method (basis set, triples correction approximation, dimension of PNOs space) is conducted. Two procedures, the Gold DLPNO-CCSD(T) aimed at maximizing the accuracy and the Silver DLPNO-CCSD(T) aimed at minimizing the computational cost, which result in an excellent agreement with experimental data, are proposed. 1. G. Bruno, G. Macetti, L. Lo Presti and C. Gatti, “Spin Density Topology,” Molecules, 25, 3537, 2020. 2. G. Bruno, B. de Souza, F. Neese, and G. Bistoni, “Can domain-based local pair natural orbitals approaches accurately predict phosphorescence energies?,” Phys. Chem. Chem. Phys., 24, 14228–14241, 2022.

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Repiscak, Peter. "Computational chemistry for complex systems : open-shell molecules to conjugated organic materials." Thesis, Heriot-Watt University, 2017. http://hdl.handle.net/10399/3348.

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This thesis focuses on two different, but equally challenging, areas of computational chemistry: transition metal organic molecule interactions and parameterisation of organic conjugated polymers for molecular dynamics simulations. The metal-binding properties are important for understanding of biomolecular action of type 2 diabetes drug and development of novel protocols for redox calculations of copper systems. In this area the challenge is mainly related to the complex electronic structure of the open-shell transition metals. The main challenges for the parameterisation of conjugated polymers are due to the size of the studied systems, their conjugated nature and inclusion of environment. Metal-binding properties as well as electronic structures of copper complexes of type 2 diabetes drug metformin (Metf) and other similar, but often inactive, compounds were examined using DFT method. It was found that for neutral compounds it is not possible to explain the differences in their biological effects solely by examining the copper-binding properties. Further, the proposed mechanism potentially explaining the difference in the biomolecular mode of action involves a possible deprotonation of biguanide and Metf compounds under higher mitochondrial pH which would lead to formation of more stable copper complexes and potentially affecting the mitochondrial copper homeostasis. In addition, redox properties of copper-biguanide complexes could interfere with the sensitive redox chemistry or interact with important metalloproteins in the mitochondria. Understanding the copper-binding properties is also important for a systematic development and testing of computational protocols for calculations of reduction potentials of copper complexes. Copper macrocyclic complexes previously used as model systems for redox-active metalloenzymes and for which experimentally determined redox potentials are available were used as model systems. First adequacy of using single reference methods such as DFT was examined for these systems and then various DFT functionals and basis sets were tested in order to develop accurate redox potential protocol. It was shown that good relative cor-relations were obtained for several functionals while the best absolute agreement was obtained with either the M06/cc-pVTZ functional with the SMD or either M06L or TPSSTPSS functional with cc-pVTZ basis set and the PCM solvation model. Organic conjugated polymers have a great potential due to their application in organic optoelectronics. Various wavefunction and DFT methods are utilized in order to systematically develop parameterisation scheme that can be used to derive selected force-field parameters such as torsional potentials between monomer units that are critical for these systems and partial charges. Moreover, critical points of such a parameterisation are addressed in order to obtain accurate MD simulations that could provide valuable insight into material morphology and conformation that affect their optical properties and conductivity. It was shown that a two step approach of geometry optimisation with CAM-B3LYP/631G* and single point (SP) energy scan with CAM-B3LYP/cc-pVTZ is able to yield accurate dihedral potentials in agreement with the potentials calculated using higher level methods such as MP2 and CBS limit CCSD(T). Further, investigating partial charge distribution for increasing backbone length of fluorene and thiophene it has been found that it is possible to obtain a three residue model of converged charge distributions using the RESP scheme. The three partial charge residues can be then used to build and simulate much longer polymers without the need to re-parametrize charge distributions. In the case of side-chains, it was found that it is not possible to obtain converged charge sets for sidechain lengths of up to 10 carbons due to the strong asymmetry between the side-chain ends. Initial validation of derived force-field parameters performed by simulations of 32mers of fluorene with octyl side-chains (PF8) and thiophene with hexyl side-chains (P3HT) in chloroform and calculation of persistence lengths and end-to-end lengths showed close correspondence to experimentally obtained values.

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Anacker, Tony. "Incremental Scheme for Open-Shell Systems." Doctoral thesis, Universitätsbibliothek Chemnitz, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-197726.

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In this thesis, the implementation of the incremental scheme for open-shell systems with unrestricted Hartree-Fock reference wave functions is described. The implemented scheme is tested within robustness and performance with respect to the accuracy in the energy and the computation times. New approaches are discussed to implement a fully automated incremental scheme in combination with the domain-specific basis set approximation. The alpha Domain Partitioning and Template Equalization are presented to handle unrestricted wave functions for the local correlation treatment. Both orbital schemes are analyzed with a test set of structures and reactions. As a further goal, the DSBSenv orbital basis sets and auxiliary basis sets are optimized to be used as environmental basis in the domain-specific basis set approach. The performance with respect to the accuracy and computation times is analyzed with a test set of structures and reactions. In another project, a scheme for the optimization of auxiliary basis sets for uranium is presented. This scheme was used to optimize the MP2Fit auxiliary basis sets for uranium. These auxiliary basis enable density fitting in quantum chemical methods and the application of the incremental scheme for systems containing uranium. Another project was the systematical analysis of the binding energies of four water dodecamers. The incremental scheme in combination with the CCSD(T) and CCSD(T)(F12*) method were used to calculate benchmark energies for these large clusters.

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Economides, George. "Investigations of open-shell open-shell Van der Waals complexes." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:e27330e0-2eaa-4181-af30-70e8b7a3a692.

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The question posed in this work is how one would model and predict the rotational spectrum of open-shell open-shell van der Waals complexes. There are two secondary questions that arise: the nature of radical-radical interactions in such systems and the modelling of the large amplitude motion of the constituent molecules. Four different systems were studied in this work, each providing part of the answer to the main question. Starting with the large amplitude motion, there are two theoretical approaches that may be adopted: to either model the whole complex as a semi-rigid molecule, or to perform quantum dynamical calculations. We recorded and analysed the rotational spectrum (using Fourier transform microwave spectroscopy) of the molecule of tertiary butyl acetate (TBAc) which exhibits a high degree of internal rotation; and of the weakly-bound complex between a neon atom and a nitrogen dioxide molecule (Ne-NO2). We used the semi-rigid approach for TBAc and the quantum dynamical approach for Ne-NO2. We also explored the compatibility of these two approaches. Moreover, we were able to predict and analyse the fine and hyperfine structure of the Ne-NO2 spectrum using spherical tensor operator algebra and the results of our dynamics calculations. To explore the nature of the interactions in an radical-radical van der Waals complex we calculated the PESs of the possible states that the complex may be formed in, when an oxygen and a nitrogen monoxide molecule meet on a plane using a number of high level ab initio methods. Finally, our conclusions were tested and applied when we performed the angular quantum dynamics to predict the rotational spectrum of the complex between an oxygen and a nitrogen dioxide molecule, and account for the effect of nuclear spin statistics in that system.

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Dennis, Christopher Roger. "High resolution spectroscopy of open shell clusters." Thesis, University of Oxford, 1997. http://ora.ox.ac.uk/objects/uuid:43ac8ad5-724a-4a23-a03f-3eb78e6f4e72.

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The microwave spectrum of the open-shell van der Waals complex NO-HF has been recorded in the region 6-20GHz using a pulsed nozzle Fourier transform microwave spectrometer. This is the first observation of the microwave spectrum of a open-shell van der Waals complex between two molecules. The spectrum exhibits a rich hyperfine structure with the observation of intermolecular hyperfine interactions in an isolated system providing a sensitive probe of electron transfer in the complex. The spectrum consists of four fine structure transitions 5/2(e)-3/2(e), 3/2(e)-1/2(e), 5/2(f)-3/2(f), 3/2(f)-1/2(f) which have been fitted to a semi-rigid Hamiltonian developed to include the effects of the orbital and spin angular momenta of the unpaired electron on NO. A new treatment to account for the intermolecular hyperfine interaction was developed. The structure of the complex has been determined and is significantly bent with an angle of between 37 degrees and 49 degrees between the NO internuclear axis and the a-axis of the complex. The Renner-Teller parameter, epsilon 2, is very large and negative having the value of -10 449.32(4)GHz indicating that configuration with the unpaired electron in the plane of the complex is more stable. The analysis of the hyperfine interactions of the hydrogen and fluorine nuclei uses two constants for each nucleus, one for the spatial relationship between the magnetic moments of the unpaired electron and the nuclear magnetic moment and a Fermi-contact term. The Fermi-contact term for hydrogen is the first strong evidence of intermolecular charge transfer in an isolated van der Waals molecule.

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Murphy, Paul. "Development and applications of quantum chemistry to open shell systems." Thesis, Heriot-Watt University, 2017. http://hdl.handle.net/10399/3355.

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This thesis investigates the applicability of a range of computational techniques across a range of open shell chemical systems from the geometrically simple but electronically complex to the geometrically complex but electronically simple. Initially an investigation into a range of geometrically simple but electronically complicated systems is presented. The Monte Carlo Configuration Interaction method (MCCI) is applied to challenging transition metals dimers such as ScNi in order to establish the ground state potential energy surface, from equilibrium bond lengths through to dissociation using highly compact wavefunctions compared to Full Configuration Interaction (FCI). It shall be demonstrated that the ScNi dimer represents the current limit of this technique. Software development of MCCI is then undertaken in order to perform calculations of spin-orbit coupling interactions. Results on B, C, O, F, Si, S, F, Cl, OH, NO, CN and C2 species are shown to be comparable with other techniques using the one-electron Breit-Pauli Hamiltonian. The application of quantum chemistry to geometrically complex but electronically simple systems is then considered. Density Functional Theory (DFT) is used to investigate the mechanism and energetic barriers leading to ring inversion of the biscalix[4]arene supra-molecule. A minimum barrier height of 19.31 kcalmol−1 to inversion is elucidated along with details of the complete mechanistic pathway to inversion. The focus then moves to polymetallic clusters of calix[4]arene. A DFT study is made of the preferential binding of calix[4]arene towards first row transition metals of various oxidation and spin states. Results indicate that Cu3+ (singlet) species will preferentially bind to the lower rim over other metals in the study. The final DFT-related work presented is a study of the preferential binding at the upper rim of polymetallic calix[4]arene clusters towards a range of important small gas molecules. It was found that gases such as NH3 and SO2 bind most strongly to the upper rim with the inclusion of a transition metal at the lower rim providing strengthening of the host-guest binding.

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Achrainer, Florian. "The role of open-shell intermediates in biological and pharmaceutical systems." Diss., Ludwig-Maximilians-Universität München, 2015. http://nbn-resolving.de/urn:nbn:de:bvb:19-183081.

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Chakravarty, Charusita. "Open shell van der Waals complexes : spectra and dynamics of Ar-OH." Thesis, University of Cambridge, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.358606.

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Achrainer, Florian Verfasser], and Hendrik [Akademischer Betreuer] [Zipse. "The role of open-shell intermediates in biological and pharmaceutical systems / Florian Achrainer. Betreuer: Hendrik Zipse." München : Universitätsbibliothek der Ludwig-Maximilians-Universität, 2015. http://d-nb.info/107237661X/34.

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Kemp, Christopher McGowan. "The cellular ligand field stabilisation energy : a new term for modelling open-shell transition metals within molecular mechanics." Thesis, University of Bath, 1993. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.332779.

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Книги з теми "Open Shell Molecular Systems"

Roychowdhury, Rina Basu. Polarization propagator calculations for open and closed shell systems. 1985.

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Shell Scripting Recipes: A Problem-Solution Approach (Expert's Voice in Open Source). Apress, 2005.

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Excitation Energies and Properties of Open-Shell Singlet Molecules: Applications to a New Class of Molecules for Nonlinear Optics and Singlet Fission. Springer, 2014.

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Rice, Peter M., Alan J. Bleasby, and Jon C. Ison. Emboss Developer's Guide: Bioinformatics Programming. Cambridge University Press, 2011.

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Bioinformatics Programming with EMBOSS. Cambridge University Press, 2008.

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Rice, Peter M., Alan J. Bleasby, and Jon C. Ison. EMBOSS Developer's Guide: Bioinformatics Programming. Cambridge University Press, 2012.

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Rice, Peter M., Alan J. Bleasby, and Jon C. Ison. EMBOSS Developer's Guide: Bioinformatics Programming. Cambridge University Press, 2011.

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Bernstein, Joel. Polymorphism in Molecular Crystals. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780199655441.001.0001.

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First recognized in 1822, polymorphism of crystals is now a widely recognized and observed phenomenon, with both fundamental and commercial ramifications in disciplines and industries that study and utilize solid forms of matter. The purpose of this edition is to summarize and to bring up to date the current knowledge and understanding of polymorphism in molecular crystals, and to concentrate it in one source. The information has been gleaned from a wide variety (~2500) of sources in the open literature; however, because of the increasing commercial importance of the phenomenon, a significant portion of the information is less accessible, we have attempted to include both the information from those sources as well with full details of their citations. An introductory chapter on fundamental concepts, definitions, and historical development is followed by a presentation of the physical and structural bases for crystallization and polymorphism. The exploration of the crystal form landscape is described in detail, including polymorph screens, concomitant polymorphs, and disappearing polymorphs. A survey of analytical methods for studying and characterizing polymorphs is followed by a discussion of rapidly developing computational methods for studying and attempting to predict polymorphic behavior. A chapter with many examples of the utilization of polymorphic systems to investigate structure–property relationships in solids precedes three individual chapters on the role and importance of polymorphism in pharmaceuticals, high energy materials, and pigments. The book closes with a chapter on the role of polymorphism in establishing and protecting intellectual property connected with polymorphs through the patent system.

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Sherwood, Dennis, and Paul Dalby. Temperature and heat. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198782957.003.0003.

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Concepts of temperature, temperature scales and temperature measurement. The ideal gas law, Dalton’s law of partial pressure. Assumptions underlying the ideal gas, and distinction between ideal and real gases. Introduction to equations-of-state such as the van der Waals, Dieterici, Berthelot and virial equations, which describe real gases. Concept of heat, and distinction between heat and temperature. Experiments of Rumford and Joule, and the principle of the conservation of energy. Units of measurement for heat. Heat as a path function. Flow of heat down a temperature gradient as an irreversible and unidirectional process. ‘Zeroth’ Law of Thermodynamics. Definitions of isolated, closed and open systems, and of isothermal, adiabatic, isobaric and isothermal changes in state. Connection between work and heat, as illustrated by the steam engine. The molecular interpretation of heat, energy and temperature. The Boltzmann distribution. Meaning of negative temperatures.

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Частини книг з теми "Open Shell Molecular Systems"

Kepenekian, M., R. Robles, R. Korytár, and N. Lorente. "Simulations of Constant Current STM Images of Open-Shell Systems." In Imaging and Manipulating Molecular Orbitals, 117–36. Berlin, Heidelberg: Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-38809-5_10.

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Kaldor, Uzi. "Open-Shell Coupled-Cluster Studies of Atomic and Molecular Systems." In Condensed Matter Theories, 83–92. Boston, MA: Springer US, 1988. http://dx.doi.org/10.1007/978-1-4613-0971-0_7.

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Aquilanti, V., R. Candori, D. Cappelletti, and F. Pirani. "Potential Energy Curves of Open Shell Systems (Excimers) from Molecular Beam Scattering." In Nonequilibrium Processes in Partially Ionized Gases, 383–91. Boston, MA: Springer US, 1990. http://dx.doi.org/10.1007/978-1-4615-3780-9_27.

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Morita, Yasushi, and Akira Ueda. "Curved π-Conjugated Stable Open-Shell Systems Possessing Three-Dimensional Molecular/Electronic Spin Structures." In Fragments of Fullerenes and Carbon Nanotubes, 95–134. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2011. http://dx.doi.org/10.1002/9781118011263.ch4.

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Kubo, Takashi. "Open-Shell π-Conjugated Hydrocarbons." In Organic Redox Systems, 287–309. Hoboken, NJ: John Wiley & Sons, Inc, 2015. http://dx.doi.org/10.1002/9781118858981.ch9.

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Yon-Kahn, Jeannine, and Guy Hervé. "Living Beings, Open Systems." In Molecular and Cellular Enzymology, 63–82. Berlin, Heidelberg: Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-642-01228-0_4.

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Kahn, Olivier. "Bricks and Open-Shell Buildings in Molecular Magnetism." In Modular Chemistry, 287–302. Dordrecht: Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-011-5582-3_26.

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Visser, O., P. J. C. Aerts, and L. Visscher. "Open Shell Relativistic Molecular Dirac-Hartree-Fock SCF-Program." In The Effects of Relativity in Atoms, Molecules, and the Solid State, 185–95. Boston, MA: Springer US, 1991. http://dx.doi.org/10.1007/978-1-4615-3702-1_12.

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Lindgren, Ingvar, and John Morrison. "Application of Perturbation Theory to Open-Shell Systems." In Atomic Many-Body Theory, 285–334. Berlin, Heidelberg: Springer Berlin Heidelberg, 1986. http://dx.doi.org/10.1007/978-3-642-61640-2_13.

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Urban, W., A. Hinz, W. Bohle, and D. Zeitz. "IR-Laser Spectroscopy of Free Radicals and Open-Shell Molecular Ions." In Laser/Optoelektronik in der Technik / Laser/Optoelectronics in Engineering, 120–23. Berlin, Heidelberg: Springer Berlin Heidelberg, 1986. http://dx.doi.org/10.1007/978-3-642-82638-2_24.

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Тези доповідей конференцій з теми "Open Shell Molecular Systems"

Glushkov, V. N., and Artyom Y. Tsaune. "State-specific perturbational treatment for correlation energy of open-shell systems." In 12th Symposium and School on High Resolution Molecular Spectroscopy, edited by Leonid N. Sinitsa, Yurii N. Ponomarev, and Valery I. Perevalov. SPIE, 1997. http://dx.doi.org/10.1117/12.267737.

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Miller, Terry A. "Clusters containing open-shell molecules." In OSA Annual Meeting. Washington, D.C.: Optica Publishing Group, 1992. http://dx.doi.org/10.1364/oam.1992.mee1.

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Bonding between atoms and molecules can span wide extremes. Long, weak van der Waals bonds, e.g., between closed-shell inert gas atoms, at least in principle can be characterized in terms of multipolar interactions between separated charge distributions. Short, strong chemical bonds, e.g., between open-shell radical species, must be described in terms of delocalization of the initial electronic distributions. We have recently begun to experimentally characterize complexes formed between one open- and one closed-shell species. Systems studied include inert gases (and some metal atoms) bonded to a series of radicals including OH, CdCH3, cyclopentadienyl, and hexafluorobenzene cation radicals. These results will be discussed in terms of both the unusual bonding present and, in some cases, the evolution of simple complexes to the condensed phase limit.

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Yurchenko, Sergei, Maire Gorman, Elizaveta Pyatenko, Heng Li, James Ashford, and Jonathan Tennyson. "COMPUTING SPECTRA OF OPEN-SHELL DIATOMIC MOLECULES WITH DUO." In 73rd International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2018. http://dx.doi.org/10.15278/isms.2018.wh05.

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Yurchenko, Sergei. "NON-ADIABATIC CALCULATIONS OF SPECTRA OF OPEN-SHELL DIATOMIC MOLECULES." In 2021 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2021. http://dx.doi.org/10.15278/isms.2021.we14.

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Douberly, Gary, and Christopher Moradi. "ON THE STARK EFFECT IN OPEN SHELL COMPLEXES EXHIBITING PARTIALLY QUENCHED ELECTRONIC ANGULAR MOMENTUM." In 70th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2015. http://dx.doi.org/10.15278/isms.2015.th04.

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Fawzy, Wafaa, and Jon Hougen. "AB INITIO EXPLORATION OF THE POTENTIAL ENERGY SURFACE OF THE O2-SO2 OPEN-SHELL COMPLEX." In 71st International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2016. http://dx.doi.org/10.15278/isms.2016.tk12.

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VARGA, S., A. ROSÉN, J. ANTON, and B. FRICKE. "RELATIVISTIC DENSITY FUNCTIONAL CALCULATIONS FOR OPEN–SHELL SYSTEMS." In Clusters and Nano-Assemblies - Physical and Biological Systems. WORLD SCIENTIFIC, 2005. http://dx.doi.org/10.1142/9789812701879_0003.

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Kamath, Ayodh V. "Digitally Designed Architectural Form-Built Using Craft-Based Fabrication – Weaving a Complex Surface as a Bamboo Reticulated Shell." In CAADRIA 2013: Open Systems. CAADRIA, 2013. http://dx.doi.org/10.52842/conf.caadria.2013.623.

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Nakano, Masayoshi, Kyohei Yoneda, Ryohei Kishi, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoı̂t Champagne, and Edith Botek. "One- and two-photon absorptions in open-shell singlet systems." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009). AIP, 2012. http://dx.doi.org/10.1063/1.4771708.

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Datta, Dipayan, Debashis Mukherjee, Pawel Danielewicz, Piotr Piecuch, and Vladimir Zelevinsky. "A compact spin-free coupled-cluster theory for open-shell systems." In NUCLEI AND MESOSCOPIC PHYSICS: Workshop on Nuclei and Mesoscopic Physic - WNMP 2007. AIP, 2008. http://dx.doi.org/10.1063/1.2915614.

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Звіти організацій з теми "Open Shell Molecular Systems"

Barefoot, Susan F., Bonita A. Glatz, Nathan Gollop, and Thomas A. Hughes. Bacteriocin Markers for Propionibacteria Gene Transfer Systems. United States Department of Agriculture, June 2000. http://dx.doi.org/10.32747/2000.7573993.bard.

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The antibotulinal baceriocins, propionicin PLG-1 and jenseniin G., were the first to be identified, purified and characterized for the dairy propionibaceria and are produced by Propionibacterium thoenii P127 and P. thoenii/jensenii P126, respectively. Objectives of this project were to (a) produce polyclonal antibodies for detection, comparison and monitoring of propionicin PLG-1; (b) identify, clone and characterize the propionicin PLG-1 (plg-1) and jenseniin G (jnG) genes; and (3) develop gene transfer systems for dairy propionibacteria using them as models. Polyclonal antibodies for detection, comparison and monitoring of propionicin PLG-1 were produced in rabbits. Anti-PLG-1 antiserum had high titers (256,000 to 512,000), neutralized PLG-1 activity, and detected purified PLG-1 at 0.10 mg/ml (indirect ELISA) and 0.033 mg/ml (competitive indirect ELISA). Thirty-nine of 158 strains (most P. thoenii or P. jensenii) yielded cross-reacting material; four strains of P. thoenii, including two previously unidentified bacteriocin producers, showed biological activity. Eight propionicin-negative P127 mutants produced neither ELISA response nor biological activity. Western blot analyses of supernates detected a PLG-1 band at 9.1 kDa and two additional protein bands with apparent molecular weights of 16.2 and 27.5 kDa. PLG-1 polyclonal antibodies were used for detection of jenseniin G. PLG-1 antibodies neutralized jenseniin G activity and detected a jenseniin G-sized, 3.5 kDa peptide. Preliminary immunoprecipitation of crude preparations with PLG-1 antibodies yielded three proteins including an active 3-4 kDa band. Propionicin PLG-1 antibodies were used to screen a P. jensenii/thoenii P126 genomic expression library. Complete sequencing of a cloned insert identified by PLG-1 antibodies revealed a putative response regulator, transport protein, transmembrane protein and an open reading frame (ORF) potentially encoding jenseniin G. PCR cloning of the putative plg-1 gene yielded a 1,100 bp fragment with a 355 bp ORF encoding 118 amino acids; the deduced N-terminus was similar to the known PLG-1 N-terminus. The 118 amino acid sequence deduced from the putative plg-1 gene was larger than PLG-1 possibly due to post-translational processing. The product of the putative plg-1 gene had a calculated molecular weight of 12.8 kDa, a pI of 11.7, 14 negatively charged residues (Asp+Glu) and 24 positively charged residues (Arg+Lys). The putative plg-1 gene was expressed as an inducible fusion protein with a six-histidine residue tag. Metal affinity chromatography of the fused protein yielded a homogeneous product. The fused purified protein sequence matched the deduced putative plg-1 gene sequence. The data preliminarily suggest that both the plg-1 and jnG genes have been identified and cloned. Demonstrating that antibodies can be produced for propionicin PLG-1 and that those antibodies can be used to detect, monitor and compare activity throughout growth and purification was an important step towards monitoring PLG-1 concentrations in food systems. The unexpected but fortunate cross-reactivity of PLG-1 antibodies with jenseniin G led to selective recovery of jenseniin G by immunoprecipitation. Further refinement of this separation technique could lead to powerful affinity methods for rapid, specific separation of the two bacteriocins and thus facilitate their availability for industrial or pharmaceutical uses. Preliminary identification of genes encoding the two dairy propionibacteria bacteriocins must be confirmed; further analysis will provide means for understanding how they work, for increasing their production and for manipulating the peptides to increase their target species. Further development of these systems would contribute to basic knowledge about dairy propionibacteria and has potential for improving other industrially significant characteristics.

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Bar-Joseph, Moshe, William O. Dawson, and Munir Mawassi. Role of Defective RNAs in Citrus Tristeza Virus Diseases. United States Department of Agriculture, September 2000. http://dx.doi.org/10.32747/2000.7575279.bard.

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This program focused on citrus tristeza virus (CTV), the largest and one of the most complex RNA-plant-viruses. The economic importance of this virus to the US and Israeli citrus industries, its uniqueness among RNA viruses and the possibility to tame the virus and eventually turn it into a useful tool for the protection and genetic improvement of citrus trees justify these continued efforts. Although the overall goal of this project was to study the role(s) of CTV associated defective (d)-RNAs in CTV-induced diseases, considerable research efforts had to be devoted to the engineering of the helper virus which provides the machinery to allow dRNA replication. Considerable progress was made through three main lines of complementary studies. For the first time, the generation of an engineered CTV genetic system that is capable of infecting citrus plants with in vitro modified virus was achieved. Considering that this RNA virus consists of a 20 kb genome, much larger than any other previously developed similar genetic system, completing this goal was an extremely difficult task that was accomplished by the effective collaboration and complementarity of both partners. Other full-length genomic CTV isolates were sequenced and populations examined, resulting in a new level of understanding of population complexities and dynamics in the US and Israel. In addition, this project has now considerably advanced our understanding and ability to manipulate dRNAs, a new class of genetic elements of closteroviruses, which were first found in the Israeli VT isolate and later shown to be omnipresent in CTV populations. We have characterized additional natural dRNAs and have shown that production of subgenomic mRNAs can be involved in the generation of dRNAs. We have molecularly cloned natural dRNAs and directly inoculated citrus plants with 35S-cDNA constructs and have shown that specific dRNAs are correlated with specific disease symptoms. Systems to examine dRNA replication in protoplasts were developed and the requirements for dRNA replication were defined. Several artificial dRNAs that replicate efficiently with a helper virus were created from infectious full-genomic cDNAs. Elements that allow the specific replication of dRNAs by heterologous helper viruses also were defined. The T36-derived dRNAs were replicated efficiently by a range of different wild CTV isolates and hybrid dRNAs with heterologous termini are efficiently replicated with T36 as helper. In addition we found: 1) All CTV genes except of the p6 gene product from the conserved signature block of the Closteroviridae are obligate for assembly, infectivity, and serial protoplast passage; 2) The p20 protein is a major component of the amorphous inclusion bodies of infected cells; and 3) Novel 5'-Co-terminal RNAs in CTV infected cells were characterized. These results have considerably advanced our basic understanding of the molecular biology of CTV and CTV-dRNAs and form the platform for the future manipulation of this complicated virus. As a result of these developments, the way is now open to turn constructs of this viral plant pathogen into new tools for protecting citrus against severe CTV terms and development of virus-based expression vectors for other citrus improvement needs. In conclusion, this research program has accomplished two main interconnected missions, the collection of basic information on the molecular and biological characteristics of the virus and its associated dRNAs toward development of management strategies against severe diseases caused by the virus and building of novel research tools to improve citrus varieties. Reaching these goals will allow us to advance this project to a new phase of turning the virus from a pathogen to an ally.

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