Pure and Applied Chemistry

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• Puyad Avinash L., Krishna Chaitanya G., Thomas Anup, Paramasivam Mahalingavelar, Bhanuprakash K.: DFT studies of squarylium and core-substituted squarylium dye derivatives: understanding the causes of the additional shorter wavelength absorption in the latter. J. Phys. Org. Chem. 2013, 26, 37. <http://dx.doi.org/10.1002/poc.3023>
• Puyad Avinash L., Chaitanya Gunturu Krishna, Prabhakar Chetti, Bhanuprakash Kotamarthi: A comparative study of semi-squaraine and squaraine dyes using computational techniques: tuning the charge transfer/biradicaloid character by substitution. J Mol Model 2013, 19, 275. <http://dx.doi.org/10.1007/s00894-012-1543-8>
• Qiu Yong-Qing, Wang Wen-Yong, Ma Na-Na, Wang Cun-Huan, Zhang Meng-Ying, Zou Hai-Yan, Liu Peng-Jun: Computational investigation on redox-switchable nonlinear optical properties of a series of polycyclic p-quinodimethane molecules. J Mol Model 2013, 19, 5479. <http://dx.doi.org/10.1007/s00894-013-2035-1>
• PUYAD AVINASH L, KUMAR CH RAMESH, BHANUPRAKASH K: Adsorption of croconate dyes on TiO2 anatase (101) surface: A periodic DFT study to understand the binding of diketo groups#. J Chem Sci 2012, 124, 301. <http://dx.doi.org/10.1007/s12039-012-0229-1>
• Thomas Anup, Krishna Chaitanya Gunturu, Bhanuprakash Kotamarthi, Krishna Prasad Komuri M. M.: Substituents Destabilize the Molecule by Increasing Biradicaloid Character and Stabilize by Intramolecular Charge Transfer in the Derivatives of Benzobis(thiadiazole) and Thiadiazolothienopyrazine: A Computational Study. chem phys chem 2011, 12, 3458. <http://dx.doi.org/10.1002/cphc.201100701>
• Thomas Anup, Bhanuprakash K., Prasad K.M.M. Krishna: Near infrared absorbing benzobis(thiadiazole) derivatives: computational studies point to biradical nature of the ground states. J Phys Org Chem 2011, n/a. <http://dx.doi.org/10.1002/poc.1845>
• Avramopoulos Aggelos, Li Jiabo, Holzmann Nicole, Frenking Gernot, Papadopoulos Manthos G.: On the Stability, Electronic Structure, and Nonlinear Optical Properties of HXeOXeF and FXeOXeF. J Phys Chem A 2011, 115, 10226. <http://dx.doi.org/10.1021/jp203961k>
• Shen Yong-Miao, Yang Xiao-Liang, Chen Da-Qing, Xue Jie, Zhu Liang, Fun Hoong-Kun, Hu Hong-Wen, Xu Jian-Hua: Intermolecular Photocyclizations of N-(ω-Hydroxyalkyl)tetrachlorophthalimide with Alkenes Leading to Medium- and Large-Ring Heterocycles-Reaction Modes and Regio- and Stereoselectivity of the 1,n-Biradicals. Chem Eur J 2010, 16, 2873. <http://dx.doi.org/10.1002/chem.200902849>
• Fabian Jürgen, Peichert Rasmus: On the nature of some biradicaloid and antiaromatic Vis/NIR-chromophores. J Phys Org Chem 2010, 23, 1137. <http://dx.doi.org/10.1002/poc.1684>
• Grummt Ulrich-Walter, Friedrich Manfred: Zur Photoenolisierung von 1-Alkyl-anthrachinonen. Z Chem 2010, 25, 434. <http://dx.doi.org/10.1002/zfch.19850251210>
• Fabian Jürgen: Zur Bathochromie konjugierter organischer Verbindungen. Z Chem 2010, 27, 28. <http://dx.doi.org/10.1002/zfch.19870270110>
• Fabian Jürgen, Mehlhorn Achim: Ab-initio-Studie an einfachen biradikaloiden Thionitrosoverbindungen. Z Chem 2010, 27, 30. <http://dx.doi.org/10.1002/zfch.19870270112>
• Puyad Avinash L., Prabhakar Ch., Yesudas K., Bhanuprakash K., Jayathirtha Rao V.: High-level computational studies of Rhodizonate derivatives: Molecules absorbing in near infrared region due to larger C���C���C angle of the oxyallyl ring. Journal of Molecular Structure: THEOCHEM 2009, 904, 1. <http://dx.doi.org/10.1016/j.theochem.2009.02.038>
• Serrano-Andrés Luis, Avramopoulos Aggelos, Li Jiabo, Labéguerie Pierre, Bégué Didier, Kellö Vladimir, Papadopoulos Manthos G.: Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives. J Chem Phys 2009, 131, 134312. <http://dx.doi.org/10.1063/1.3238234>
• Prabhakar Ch., Yesudas K., Bhanuprakash K., Rao V. Jayathirtha, Santosh Kumar R. Sai, Rao D. Narayana: Linear and Nonlinear Optical Properties of Mesoionic Oxyallyl Derivatives: Enhanced Non-Resonant Third Order Optical Nonlinearity in Croconate Dyes. J. Phys. Chem. C 2008, 112, 13272. <http://dx.doi.org/10.1021/jp803025v>
• Born Reto, Fischer Walter, Heger Dominik, Tokarczyk Bogdan, Wirz Jakob: Photochromism of phenoxynaphthacenequinones: diabatic or adiabatic phenyl group transfer?. Photochem Photobiol Sci 2007, 6, 552. <http://dx.doi.org/10.1039/b618661k>
• Giese Bernd, Napp Matthias, Jacques Olivier, Boudebous Hassen, Taylor Alexander M., Wirz Jakob: Multistep Electron Transfer in Oligopeptides: Direct Observation of Radical Cation Intermediates. Angew Chem 2005, 117, 4141. <http://dx.doi.org/10.1002/ange.200500391>
• Giese Bernd, Napp Matthias, Jacques Olivier, Boudebous Hassen, Taylor Alexander M., Wirz Jakob: Multistep Electron Transfer in Oligopeptides: Direct Observation of Radical Cation Intermediates. Angew Chem Int Ed 2005, 44, 4073. <http://dx.doi.org/10.1002/anie.200500391>
• Lauterbach Christa, Fabian Jürgen: Density Functional Derived Structures and Molecular Properties of Nickel Dithiolenes and Related Complexes. Eur J Inorg Chem 1999, 1999, 1995. <http://dx.doi.org/10.1002/(SICI)1099-0682(199911)1999:11<1995::AID-EJIC1995>3.0.CO;2-E>
• Fabian Jürgen, Senning Alexander: The Thiosulfine-Dithiirane-Dithioester Manifold R¹R²(CS₂). Sulfur Reports 1998, 21, 1. <http://dx.doi.org/10.1080/01961779808047928>
• Strassner Thomas, Fabian Jürgen: DFT- and post-HF-study on structure and electronic excitation of acyclic and cyclic sulfur diimides. J Phys Org Chem 1997, 10, 33. <http://dx.doi.org/10.1002/(SICI)1099-1395(199701)10:1<33::AID-POC855>3.0.CO;2-I>
• Fabian J.: A theoretical study of some non-classical organic compounds with di-coordinated sulfur. Journal of Molecular Structure: THEOCHEM 1997, 398-399, 411. <http://dx.doi.org/10.1016/S0166-1280(96)04968-8>
• Fabian Jürgen, Wolff Thomas: Theoretical study on O-, N- and S-ylidic photoisomers derived from phenylvinylethers, phenylvinylthioethers and phenylvinylamines. J Photochem Photobiol A Chem 1996, 96, 1. <http://dx.doi.org/10.1016/1010-6030(95)04291-1>
• Allan Michael, Asmis Knut R., Houar Sarah El, Haselbach Edwin, Capponi Marco, Urwyler Bernhard, Wirz Jakob: Triplet Energy of 2, 2-Dimethylisoindene from Electron-Energy-Loss Spectroscopy and Photoinduced Triplet Energy Transfer. HCA 1994, 77, 1541. <http://dx.doi.org/10.1002/hlca.19940770609>
• Vetter Reinhard, Mehlhorn Achim: MRD-CI study of the low-energy s-s and s-t transitions of thionitroso hydrogen (HNS). Journal of Molecular Structure: THEOCHEM 1990, 206, 11. <http://dx.doi.org/10.1016/0166-1280(90)85002-5>
• Fabian Jürgen, Zahradník Rudolf: Auf der Suche nach tieffarbigen organischen Verbindungen. Angew Chem 1989, 101, 693. <http://dx.doi.org/10.1002/ange.19891010604>
• Fabian J.: MO-LCAO Calculations on Polymethines. XXV [1]. The molecular and electronic structure of 3,3′-dimethyl-3,3′-pyridocyanines and related non-kekulè polymethine dyes. J prakt Chem 1989, 331, 637. <http://dx.doi.org/10.1002/prac.19893310414>
• Klingert Bernd, Roloff Achim, Urwyler Bernhard, Wirz Jakob: Photochemical Ring Slippage of Bis(pentafluorophenyl)titanocene: Reaction kinetics and matrix isolation of the primary photoproduct. HCA 1988, 71, 1858. <http://dx.doi.org/10.1002/hlca.19880710803>
• Adam Waldemar, Hannemann Klaus, Wilson R. Marshall: Sensibilisierte UV-Laserphotolyse von Azolkanen: Einflüsse der Konformation auf Spinumkehr und Lebensdauer von Triplettdiradikalen. Angew Chem 1985, 97, 1072. <http://dx.doi.org/10.1002/ange.19850971230>
• Adam Waldemar, Hannemann Klaus, Wilson R. Marshall: Sensitized UV/Laser Photolysis of Azoalkanes: Conformational Influences on Intersystem-Crossing and Lifetimes of Triplet Diradicals. Angew Chem Int Ed Engl 1985, 24, 1071. <http://dx.doi.org/10.1002/anie.198510711>
• Hasler Erich, Gassmann Ernst, Wirz Jakob: Conjugated Biradical Intermediates: Spectroscopic, Kinetic, and Trapping Studies of 2,2-Dimethyl-1,3-perinaphthadiyl. HCA 1985, 68, 777. <http://dx.doi.org/10.1002/hlca.19850680328>