Relevant bibliographies by topics / Quantum chemistry for excited states

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
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Academic literature on the topic 'Quantum chemistry for excited states'

Author: Grafiati
Published: 4 June 2021
Last updated: 9 February 2022

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Journal articles on the topic "Quantum chemistry for excited states"

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Miranda-Quintana, Ramón Alain, and Marco Martínez González. "Deflation techniques in quantum chemistry: Excited states from ground states." International Journal of Quantum Chemistry 113, no. 22 (2013): 2478–88. http://dx.doi.org/10.1002/qua.24486.

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Cárdenas, Gustavo, and Juan J. Nogueira. "Stacking Effects on Anthraquinone/DNA Charge-Transfer Electronically Excited States." Molecules 25, no. 24 (2020): 5927. http://dx.doi.org/10.3390/molecules25245927.

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The design of more efficient photosensitizers is a matter of great importance in the field of cancer treatment by means of photodynamic therapy. One of the main processes involved in the activation of apoptosis in cancer cells is the oxidative stress on DNA once a photosensitizer is excited by light. As a consequence, it is very relevant to investigate in detail the binding modes of the chromophore with DNA, and the nature of the electronically excited states that participate in the induction of DNA damage, for example, charge-transfer states. In this work, we investigate the electronic struct
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Davidson, Ernest R. "Insights into theoretical quantum chemistry from electron momentum spectroscopy." Canadian Journal of Physics 74, no. 11-12 (1996): 757–62. http://dx.doi.org/10.1139/p96-109.

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Most basis sets used in quantum chemistry are designed to get the correct charge and momentum density in the region important for covalent bonding. The (e,2e) cross section measured by electron momentum spectroscopy (EMS) emphasizes the low-momentum, large r, region of the wave function. Improving the description of this part of the wave function for water has resulted in good agreement with (e,2e) data. Because the hydrogen bond is sensitive to the long-range tail of the wave function, this has simultaneously led to an improved description of the hydrogen bond in the water dimer. The satellit
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Mewes, Stefanie A., and Andreas Dreuw. "Density-based descriptors and exciton analyses for visualizing and understanding the electronic structure of excited states." Physical Chemistry Chemical Physics 21, no. 6 (2019): 2843–56. http://dx.doi.org/10.1039/c8cp07191h.

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Baranovski, V. I., and O. O. Lubimova. "Excited states of transition metal compounds: Quantum chemistry of relaxation effects." International Journal of Quantum Chemistry 96, no. 2 (2003): 116–22. http://dx.doi.org/10.1002/qua.10646.

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Kondratenko, A. V., K. M. Neiman, G. L. Gutsev, G. M. Zhidomirov, and S. F. Ruzankin. "Quantum chemistry and spectroscopy of highly excited states of coordination compounds." Journal of Structural Chemistry 29, no. 6 (1989): 899–910. http://dx.doi.org/10.1007/bf00748433.

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Shuai, Zhigang, and Qian Peng. "Organic light-emitting diodes: theoretical understanding of highly efficient materials and development of computational methodology." National Science Review 4, no. 2 (2016): 224–39. http://dx.doi.org/10.1093/nsr/nww024.

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Abstract Theoretical understanding of organic light-emitting diodes started from the quest to the nature of the primary excitation in organic molecular and polymeric materials. We found the electron correlation strength, bond-length alternation as well as the conjugation extent have strong influences on the orderings of the lowest lying excited states through the first application of density matrix renormalization group theory to quantum chemistry. The electro-injected free carriers (with spin 1/2) can form both singlet and triplet bound states. We found that the singlet exciton formation rati
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Zimmerman, Paul M., Julien Toulouse, Zhiyong Zhang, Charles B. Musgrave, and C. J. Umrigar. "Excited states of methylene from quantum Monte Carlo." Journal of Chemical Physics 131, no. 12 (2009): 124103. http://dx.doi.org/10.1063/1.3220671.

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Fang, Angbo, Xuguang Chi, and Ping Sheng. "Ground and excited states of three-electron quantum dots." Solid State Communications 142, no. 10 (2007): 551–55. http://dx.doi.org/10.1016/j.ssc.2007.03.046.

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de Wergifosse, Marc, and Stefan Grimme. "Perspective on Simplified Quantum Chemistry Methods for Excited States and Response Properties." Journal of Physical Chemistry A 125, no. 18 (2021): 3841–51. http://dx.doi.org/10.1021/acs.jpca.1c02362.

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Dissertations / Theses on the topic "Quantum chemistry for excited states"

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Almeida, Nuno Miguel da Silva. "Challenging systems for quantum chemistry : inorganic excited states and intermolecular aggregates." Thesis, Heriot-Watt University, 2016. http://hdl.handle.net/10399/3211.

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This thesis focuses on challenging systems for computational chemistry: inorganic excited states and intermolecular aggregates. Excited states of inorganic systems can be extremely challenging for conventional methods of quantum chemistry, mostly due to strong correlation, degeneracy and near-degeneracy problems, in addition to a large density of states. A calibration study of the electronic excited states of a range of complexes has been carried out in a number of chapters using a wide range of methods. A range of all-electron and ECP basis sets were used. These calculations reveal the effect
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Suess, C. J. "Quantum chemical calculations of the excited states of porphyrins." Thesis, University of Nottingham, 2018. http://eprints.nottingham.ac.uk/48422/.

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The development of optical multidimensional spectroscopic techniques has opened up new possibilities for the study of biological processes. Ultrafast two-dimensional ultraviolet spectroscopy experiments have determined the rates of tryptophan → heme electron transfer and excitation energy transfer for the two tryptophan residues in myoglobin. Here we show that accurate prediction of these rates can be achieved using Marcus theory in conjunction with time dependent density functional theory (TDDFT). Key intermediate residues between the donor and acceptor are identified, and in particular the r
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Brinne, Roos Johanna. "Reaction dynamics on highly excited states." Doctoral thesis, Stockholms universitet, Fysikum, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-27122.

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In this thesis I have performed theoretical studies on the reaction dynamics in few-atom molecules. In particular, I have looked at reaction processes in which highly excited resonant states are involved. When highly excited states are formed, the dynamics becomes complicated and approximations normally used in chemical reaction studies are no longer applicable.To calculate the potential energy curve for some of these states as a function of internuclear distance, a combination of structure calculations and scattering calculations have to be performed, and the reaction dynamics on the potentia
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Mrozik, Michael Kiyoshi. "Electronic Structure Across the Periodic Table: Chemistry of the Large in Mass and the Small in Size." The Ohio State University, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=osu1299078304.

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Richings, Gareth William. "New methods in quantum chemistry : single determinant approximations to post-Hartree-Fock and excited state wavefunctions." Thesis, University of York, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.440869.

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Cho, Hyung Min. "A full-dimensional quantum Monte Carlo study of H5O2+." Connect to this title online, 2004. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1085048780.

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Thesis (Ph. D.)--Ohio State University, 2004.<br>Title from first page of PDF file. Document formatted into pages; contains xii, 88 p.; also includes graphics (some col.). Includes bibliographical references (p. 83-88). Available online via OhioLINK's ETD Center
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Carter-Fenk, Kevin D. "Design and Implementation of Quantum Chemistry Methods for the Condensed Phase: Noncovalent Interactions at the Nanoscale and Excited States in Bulk Solution." The Ohio State University, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=osu161617640330551.

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Stedl, Todd Robert. "Computational investigations of the dynamics of chlorine dioxide /." Thesis, Connect to this title online; UW restricted, 2003. http://hdl.handle.net/1773/8497.

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Morrison, Adrian Franklin. "An Efficient Method for Computing Excited State Properties of Extended Molecular Aggregates Based on an Ab-Initio Exciton Model." The Ohio State University, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=osu1509730158943602.

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Engberg, André. "Exploiting excited-state aromaticity for the design of efficient molecular motors : A quantum chemical study." Thesis, Linköpings universitet, Institutionen för fysik, kemi och biologi, 2019. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-162675.

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In this work, a study of a recent approach in the design of light-driven molecular motors is presented. The approach involves enabling part of the motor to obtain aromatic-like properties through photoexcitation, and is found to significantly facilitate the rotary motion by reducing the barriers normally present in the excited-state potential energy surfaces of rotary motors.
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Books on the topic "Quantum chemistry for excited states"

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Machida, Katsunosuke. Principles of molecular mechanics. Kodansha, Ltd., 1999.

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Machida, Katsunosuke. Principles of molecular mechanics. Wiley, 1999.

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M, Neĭman K., and Zhidomirov G. M, eds. Kvantovai͡a︡ khimii͡a︡ i spektroskopii͡a︡ vysokovozbuzhdennykh sostoi͡a︡niĭ: Koordinat͡s︡ionnye soedinenii͡a︡ perekhodnykh metallov. "Nauka," Sibirskoe otd-nie, 1990.

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Chakraborty, Arindam. Excited States in Quantum Dots. American Chemical Society, 2022. http://dx.doi.org/10.1021/acsinfocus.7e5013.

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Fünfschilling, J. Relaxation Processes in Molecular Excited States. Springer Netherlands, 1989.

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Klessinger, Martin. Excited states and photochemistry of organic molecules. VCH, 1995.

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Schastnev, P. V. Molecular distortions in ionic and excited states. CRC Press, 1995.

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Laane, Jaan. Structure and Dynamics of Electronic Excited States. Springer Berlin Heidelberg, 1999.

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9

Duffey, George H. Quantum states and processes. Prentice Hall, 1991.

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Duffey, George H. Quantum states and processes. Prentice Hall, 1992.

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Book chapters on the topic "Quantum chemistry for excited states"

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Veszprémi, Tamás, and Miklós Fehér. "Ions and Excited Electronic States." In Quantum Chemistry. Springer US, 1999. http://dx.doi.org/10.1007/978-1-4615-4189-9_17.

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Nakatani, Naoki, Akira Nakayama, and Jun-ya Hasegawa. "Transition States of Spin-State Crossing Reactions from Organometallics to Biomolecular Excited States." In Frontiers of Quantum Chemistry. Springer Singapore, 2017. http://dx.doi.org/10.1007/978-981-10-5651-2_13.

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Lim, Edward C. "Excited States of Molecular Dimers." In The Jerusalem Symposia on Quantum Chemistry and Biochemistry. Springer Netherlands, 1987. http://dx.doi.org/10.1007/978-94-009-4001-7_2.

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Roos, Björn O. "Multiconfigurational quantum chemistry for ground and excited states." In Challenges and Advances In Computational Chemistry and Physics. Springer Netherlands, 2008. http://dx.doi.org/10.1007/978-1-4020-8184-2_5.

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Oliva, Josep M., Antonio Francés-Monerris, and Daniel Roca-Sanjuán. "Quantum Chemistry of Excited States in Polyhedral Boranes." In Challenges and Advances in Computational Chemistry and Physics. Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-22282-0_4.

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Nagy, Á. "Density Scaling for Excited States." In Advances in the Theory of Quantum Systems in Chemistry and Physics. Springer Netherlands, 2011. http://dx.doi.org/10.1007/978-94-007-2076-3_11.

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Mukherjee, P. K., M. Luisa Senent, and Yves G. Smeyers. "Excited States of Hydrogen Peroxide: An Overview." In New Trends in Quantum Systems in Chemistry and Physics. Springer Netherlands, 2000. http://dx.doi.org/10.1007/0-306-46950-2_4.

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Beaty-Travis, Leanne M., David C. Moule, Camelia Munoz-Caro, and Alfonso Nino. "Large Amplitude Motions in Electronically Excited States: A Study of the S1 Excited State of Formic Acid." In New Trends in Quantum Systems in Chemistry and Physics. Springer Netherlands, 2001. http://dx.doi.org/10.1007/0-306-46951-0_18.

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Nicolaides, Cleanthes A. "Recent developments and applications of the statespecific approach to excited states and their dynamics." In Fundamental World of Quantum Chemistry. Springer Netherlands, 2003. http://dx.doi.org/10.1007/978-94-010-0113-7_29.

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Huppert, Dan, and Varda Ittah. "Static and Dynamic Electrolyte Effects on Excited State Intramolecular Electron Transfer and Excited State Solvation." In The Jerusalem Symposia on Quantum Chemistry and Biochemistry. Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-0489-7_23.

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Conference papers on the topic "Quantum chemistry for excited states"

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Cejnar, P., P. Stránský, Jan Jolie, Andreas Zilges, Nigel Warr, and Andrey Blazhev. "Quantum phase transitions for excited states." In CAPTURE GAMMA-RAY SPECTROSCOPY AND RELATED TOPICS: Proceedings of the 13th International Symposium on Capture Gamma-Ray Spectroscopy and Related Topics. AIP, 2009. http://dx.doi.org/10.1063/1.3087007.

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Birnbaum, Kevin, Tracy Northup, and H. Jeff Kimble. "Cavity QED with multiple atomic excited states." In International Quantum Electronics Conference. OSA, 2004. http://dx.doi.org/10.1364/iqec.2004.ituc6.

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Nicolaides, Cleanthes A. "A story of quantum chemistry: From research on energy transfer mechanism in collisions of the H2 ∑u+1 excited state, to the identification and calculation of novel light molecules that hold hydrogen in molecular form." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015). AIP Publishing LLC, 2015. http://dx.doi.org/10.1063/1.4938812.

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Luo, X. Q. "Algorithm for computing excited states in quantum theory." In ADVANCED COMPUTING AND ANALYSIS TECHNIQUES IN PHYSICS RESEARCH: VII International Workshop; ACAT 2000. AIP, 2001. http://dx.doi.org/10.1063/1.1405308.

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Schmidt, Klaus, Gilbert Medeiros-Ribeiro, M. Oestreich, and Pierre M. Petroff. "Excited states in InAs self-assembled quantum dots." In Photonics West '96, edited by Gottfried H. Doehler and Theodore S. Moise. SPIE, 1996. http://dx.doi.org/10.1117/12.238400.

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Verbouwe, W., M. Van der Auweraer, F. C. De Schryver, R. Pansu, and J. Faure. "Polar excited states in amino-substituted polyphenyls." In The 54th international meeting of physical chemistry: Fast elementary processes in chemical and biological systems. AIP, 1996. http://dx.doi.org/10.1063/1.50156.

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Gilbertson, Steve, Ximao Feng, Sabih Khan, Michael Chini, He Wang, and Zenghu Chang. "Probing Laser Disturbed Doubly Excited States with Isolated Attosecond Pulses." In International Quantum Electronics Conference. OSA, 2009. http://dx.doi.org/10.1364/iqec.2009.ipda8.

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Lim, Jongseok, Han-gyeol Lee, Sangkyung Lee, and Jaewook Ahn. "Quantum Control of Two-photon Inter-excited States Transitions." In CLEO: Applications and Technology. OSA, 2011. http://dx.doi.org/10.1364/cleo_at.2011.jthb14.

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Lisdat, Christian, Oleg Bucicov, Marcin Nowak, Sebastian Jung, and Eberhard Tiemann. "Extreme control of molecular states: On the way to Super Chemistry." In Quantum-Atom Optics Downunder. OSA, 2007. http://dx.doi.org/10.1364/qao.2007.qthb1.

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Blagoev, Kiril, Vesselin Pentchev, and Rostislav V. Roussev. "Laser transitions of Beutler 5d96s26p excited states of HgI." In 11th International School on Quantum Electronics: Laser Physics and Applications, edited by Peter A. Atanasov and Stefka Cartaleva. SPIE, 2001. http://dx.doi.org/10.1117/12.425145.

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Reports on the topic "Quantum chemistry for excited states"

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Lipsky, S. The contribution of electronically excited states to the radiation chemistry of organic systems. Office of Scientific and Technical Information (OSTI), 1990. http://dx.doi.org/10.2172/6764782.

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Lipsky, S. The contribution of electronically excited states to the radiation chemistry of organic systems. Office of Scientific and Technical Information (OSTI), 1990. http://dx.doi.org/10.2172/5119145.

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Lipsky, S. The contribution of electronically excited states to the radiation chemistry of organic systems: Progress report, June 30, 1988--April 30, 1989. Office of Scientific and Technical Information (OSTI), 1989. http://dx.doi.org/10.2172/5998536.

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Lipsky, Samford. The contribution of electronically excited states to the radiation chemistry of organic systems (Final report, December 1, 1998 to November 30, 2001). Office of Scientific and Technical Information (OSTI), 2001. http://dx.doi.org/10.2172/1178200.

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