Pure and Applied Chemistry

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• Boggio-Pasqua Martial, Groenhof Gerrit: On the use of reduced active space in CASSCF calculations. Computational and Theoretical Chemistry 2014. <http://dx.doi.org/10.1016/j.comptc.2014.03.017>
• Garg Komal, King Albert W., Rack Jeffrey J.: One Photon Yields Two Isomerizations: Large Atomic Displacements during Electronic Excited-State Dynamics in Ruthenium Sulfoxide Complexes. J. Am. Chem. Soc. 2014, 136, 1856. <http://dx.doi.org/10.1021/ja409262r>
• Filatov Michael: Understanding the dynamics behind photoisomerization of light-driven molecular rotary motors. WIREs Comput Mol Sci 2013, 3, 427. <http://dx.doi.org/10.1002/wcms.1135>
• Serrano-Pérez Juan J., de Vleeschouwer Freija, de Proft Frank, Mendive-Tapia David, Bearpark Michael J., Robb Michael A.: How the Conical Intersection Seam Controls Chemical Selectivity in the Photocycloaddition of Ethylene and Benzene. J. Org. Chem. 2013, 78, 1874. <http://dx.doi.org/10.1021/jo3017549>
• Buyuktemiz Muhammed, Duman Selin, Dede Yavuz: Luminescence of BODIPY and Dipyrrin: An MCSCF Comparison of Excited States. J. Phys. Chem. A 2013, 117, 1665. <http://dx.doi.org/10.1021/jp311939s>
• Marcelli Agnese, Jelovica Badovinac Ivana, Orlic Nada, Salvi Pier Remigio, Gellini Cristina: Excited-state absorption and ultrafast relaxation dynamics of protoporphyrin IX and hemin. Photochem. Photobiol. Sci. 2013, 12, 348. <http://dx.doi.org/10.1039/c2pp25247c>
• Lee Richmond, Coote Michelle L.: New insights into 1,2,4-trioxolane stability and the crucial role of ozone in promoting polymer degradation. Phys. Chem. Chem. Phys. 2013, 15, 16428. <http://dx.doi.org/10.1039/c3cp52863d>
• Léonard Jérémie, Schapiro Igor, Briand Julien, Fusi Stefania, Paccani Riccardo Rossi, Olivucci Massimo, Haacke Stefan: Mechanistic Origin of the Vibrational Coherence Accompanying the Photoreaction of Biomimetic Molecular Switches. Chem. Eur. J. 2012, 18, 15296. <http://dx.doi.org/10.1002/chem.201201430>
• Roca-Sanjuán Daniel, Aquilante Francesco, Lindh Roland: Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry. WIREs Comput Mol Sci 2012, 2, 585. <http://dx.doi.org/10.1002/wcms.97>
• Zeng Xiaoqing, Beckers Helmut, Neuhaus Patrik, Grote Dirk, Sander Wolfram: Elusive Fluoro Sulfinyl Nitrite, FS(O)NO, Produced by Photolysis of Matrix-isolated FS(O)2N. Z anorg allg Chem 2012, 638, 526. <http://dx.doi.org/10.1002/zaac.201100396>
• Kim Jaehee, Tao Hongli, White James L., Petrović Vladimir S., Martinez Todd J., Bucksbaum Philip H.: Control of 1,3-Cyclohexadiene Photoisomerization Using Light-Induced Conical Intersections. J Phys Chem A 2012, 116, 2758. <http://dx.doi.org/10.1021/jp208384b>
• Lu Hua, Shimizu Soji, Mack John, Shen Zhen, Kobayashi Nagao: Synthesis and Spectroscopic Properties of Fused-Ring-Expanded Aza-Boradiazaindacenes. Chem Asian J 2011, 6, 1026. <http://dx.doi.org/10.1002/asia.201000641>
• Groma Géza I., Colonna Anne, Martin Jean-Louis, Vos Marten H.: Vibrational Motions Associated with Primary Processes in Bacteriorhodopsin Studied by Coherent Infrared Emission Spectroscopy. Biophys J 2011, 100, 1578. <http://dx.doi.org/10.1016/j.bpj.2011.02.011>
• Roca-Sanjuán Daniel, Delcey Mickael G., Navizet Isabelle, Ferré Nicolas, Liu Ya-Jun, Lindh Roland: Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study. J Chem Theory and Comput 2011, 7, 4060. <http://dx.doi.org/10.1021/ct2004758>
• Scuppa Stefano, Orian Laura, Donoli Alessandro, Santi Saverio, Meneghetti Moreno: Anti-Kasha’s Rule Fluorescence Emission in (2-Ferrocenyl)indene Generated by a Twisted Intramolecular Charge-Transfer (TICT) Process. J Phys Chem A 2011, 115, 8344. <http://dx.doi.org/10.1021/jp2021227>
• Sanz-Sanz Cristina, Richings Gareth W., Worth Graham A.: Dynamic stark control: model studies based on the photodissociation of IBr. Faraday Discus 2011, 153, 275. <http://dx.doi.org/10.1039/c1fd00039j>
• Greenman Loren, Mazziotti David A.: Balancing single- and multi-reference correlation in the chemiluminescent reaction of dioxetanone using the anti-Hermitian contracted Schrödinger equation. J Chem Phys 2011, 134, 174110. <http://dx.doi.org/10.1063/1.3585691>
• Cui Ganglong, Yang Weitao: Conical intersections in solution: Formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method. J Chem Phys 2011, 134, 204115. <http://dx.doi.org/10.1063/1.3593390>
• Kuzmin M. G., Soboleva I. V., Dolotova E. V., Dogadkin D. N.: Peculiarities and paradoxes of photoinduced electron transfer reactions. High Energy Chem 2011, 45, 353. <http://dx.doi.org/10.1134/S0018143911050122>
• Kumar R. Sai Santosh, Lüer Larry, Polli Dario, Garbugli Michele, Lanzani Guglielmo: Primary photo-events in a metastable photomerocyanine of spirooxazines. Opt Mater Express 2011, 1, 293. <http://dx.doi.org/10.1364/OME.1.000293>
• Kumar R.R., Sivaranjana Reddy V., Mahapatra S.: (B+E⊗b)⊗e Jahn–Teller and pseudo-Jahn–Teller effects in the spiropentane radical cation. Chemical Phys 2010, 373, 228. <http://dx.doi.org/10.1016/j.chemphys.2010.05.015>
• Fortuna C.G., Mazzucato U., Musumarra G., Pannacci D., Spalletti A.: Photochemistry and DNA-affinity of some stilbene and distyrylbenzene analogues containing pyridinium and imidazolium iodides. J Photochem Photobiol A Chem 2010, 216, 66. <http://dx.doi.org/10.1016/j.jphotochem.2010.09.007>
• Martinez Todd J.: Physical chemistry: Seaming is believing. Nature (London) 2010, 467, 412. <http://dx.doi.org/10.1038/467412a>
• Lu Hua, Xue Zhaoli, Mack John, Shen Zhen, You Xiaozeng, Kobayashi Nagao: Specific Cu2+-induced J-aggregation and Hg2+-induced fluorescence enhancement based on BODIPY. Chem Commun 2010, 46, 3565. <http://dx.doi.org/10.1039/b926300d>
• Kelly Aaron, Kapral Raymond: Quantum-classical description of environmental effects on electronic dynamics at conical intersections. J Chem Phys 2010, 133, 084502. <http://dx.doi.org/10.1063/1.3475773>
• Greenman Loren, Mazziotti David A.: Strong electron correlation in the decomposition reaction of dioxetanone with implications for firefly bioluminescence. J Chem Phys 2010, 133, 164110. <http://dx.doi.org/10.1063/1.3501250>
• Schapiro Igor, Ryazantsev Mikhail N., Ding Wan Jian, Huntress Mark M., Melaccio Federico, Andruniow Tadeusz, Olivucci Massimo: Computational Photobiology and Beyond. Aust J Chem 2010, 63, 413. <http://dx.doi.org/10.1071/CH09563>
• Dede Yavuz, Zhang Xinhao, Schlangen Maria, Schwarz Helmut, Baik Mu-Hyun: A Redox Non-Innocent Ligand Controls the Life Time of a Reactive Quartet Excited State - An MCSCF Study of [Ni(H)(OH)]⁺. J Am Chem Soc 2009, 131, 12634. <http://dx.doi.org/10.1021/ja902093f>
• Omar Salama, Eriksson Leif A.: Computational study of khellin excited states and photobinding to DNA. Photochem Photobiol Sci 2009, 8, 1179. <http://dx.doi.org/10.1039/b905147c>
• Yang Sandy, Coe Joshua D., Kaduk Benjamin, Martínez Todd J.: An “optimal” spawning algorithm for adaptive basis set expansion in nonadiabatic dynamics. J Chem Phys 2009, 130, 134113. <http://dx.doi.org/10.1063/1.3103930>
• Chen Shilu, Fang Wei-Hai: Insights into photodissociation dynamics of acetaldehyde from ab initio calculations and molecular dynamics simulations. J Chem Phys 2009, 131, 054306. <http://dx.doi.org/10.1063/1.3196176>
• Zgierski Marek Z., Fujiwara Takashige, Lim Edward C.: Conical intersections and ultrafast intramolecular excited-state dynamics in nucleic acid bases and electron donor–acceptor molecules. chem phys letts 2008, 463, 289. <http://dx.doi.org/10.1016/j.cplett.2008.06.024>
• Fernández Israel, Cossío Fernando P., Sierra Miguel A.: Computational and experimental tools in solving some mechanistic problems in the chemistry of Fischer carbene complexes. Chem Commun 2008, 4671. <http://dx.doi.org/10.1039/b807806h>
• Faraji Shirin, Meyer H.-D., Köppel Horst: Multistate vibronic interactions in difluorobenzene radical cations. II. Quantum dynamical simulations. J Chem Phys 2008, 129, 074311. <http://dx.doi.org/10.1063/1.2958918>
• Worth G.A., Robb M.A., Lasorne B.: Solving the time-dependent Schrödinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems. Molec Phys 2008, 106, 2077. <http://dx.doi.org/10.1080/00268970802172503>
• Worth G. A., Meyer H.-D., Köppel H., Cederbaum L. S., Burghardt I.: Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics. Int Rev Phys Chem 2008, 27, 569. <http://dx.doi.org/10.1080/01442350802137656>
• Law Yu Kay, Azadi Javad, Crespo-Hern�ndez Carlos E., Olmon Eric, Kohler Bern: Predicting Thymine Dimerization Yields from Molecular Dynamics Simulations. Biophysical Journal 2008, 94, 3590. <http://dx.doi.org/10.1529/biophysj.107.118612>
• Worth G.A., Carley R.E., Fielding H.H.: Using photoelectron spectroscopy to unravel the excited-state dynamics of benzene. Chemical Phys 2007, 338, 220. <http://dx.doi.org/10.1016/j.chemphys.2007.03.005>
• Worth G.A.: A model Hamiltonian to simulate the complex photochemistry of benzene. J Photochem Photobiol A Chem 2007, 190, 190. <http://dx.doi.org/10.1016/j.jphotochem.2007.01.020>
• Hare P. M., Crespo-Hernandez C. E., Kohler B.: Internal conversion to the electronic ground state occurs via two distinct pathways for pyrimidine bases in aqueous solution. Proceedings of the National Academy of Sciences 2007, 104, 435. <http://dx.doi.org/10.1073/pnas.0608055104>
• Levine Benjamin G., Martínez Todd J.: Isomerization Through Conical Intersections. Ann Rev Phys Chem 2007, 58, 613. <http://dx.doi.org/10.1146/annurev.physchem.57.032905.104612>
• Durbeej Bo, Eriksson Leif A.: On the Formation of Cyclobutane Pyrimidine Dimers in UV-irradiated DNA: Why are Thymines More Reactive?¶. Photochem Pholobiol 2007, 78, 159. <http://dx.doi.org/10.1562/0031-8655(2003)0780159OTFOCP2.0.CO2>
• Gatti Fabien: Novel perspectives in quantum dynamics. Theor Chem Acc 2006, 116, 60. <http://dx.doi.org/10.1007/s00214-005-0023-y>
• Kumar R.R., Venkatesan T.S., Mahapatra S.: Multistate and multimode vibronic dynamics: The Jahn–Teller and pseudo-Jahn–Teller effects in the ethane radical cation. Chemical Phys 2006, 329, 76. <http://dx.doi.org/10.1016/j.chemphys.2006.06.001>
• Carpenter Barry K.: Electronically nonadiabatic thermal reactions of organic molecules. Chem Soc Rev 2006, 35, 736. <http://dx.doi.org/10.1039/b509487a>
• Durbeej Bo, Eriksson Leif A.: Protein-bound chromophores astaxanthin and phytochromobilin: excited state quantum chemical studies. Phys Chem Chem Phys 2006, 8, 4053. <http://dx.doi.org/10.1039/b605682b>
• Slavíček Petr, Martínez Todd J.: Multicentered valence electron effective potentials: A solution to the link atom problem for ground and excited electronic states. J Chem Phys 2006, 124, 084107. <http://dx.doi.org/10.1063/1.2173992>
• Perun S., Sobolewski A. L., Domcke W.: Ab initio studies of the photophysics of 2-aminopurine. Mole Phys 2006, 104, 1113. <http://dx.doi.org/10.1080/00268970500417341>
• Levine Benjamin G., Ko Chaehyuk, Quenneville Jason, MartÍnez Todd J.: Conical intersections and double excitations in time-dependent density functional theory. Mole Phys 2006, 104, 1039. <http://dx.doi.org/10.1080/00268970500417762>
• Worth§ Graham A., Welch Gareth, Paterson Martin J.: Wavepacket dynamics study of Cr(CO)₅ after formation by photodissociation: relaxation through an (E ⊕ A) ⊗ e Jahn–Teller conical intersection. Mole Phys 2006, 104, 1095. <http://dx.doi.org/10.1080/00268970500418182>
• Fernández Israel, Sierra Miguel A., Gómez-Gallego Mar, Mancheño María J., Cossío Fernando P.: Computational and Experimental Studies on the Mechanism of the Photochemical Carbonylation of Group 6 Fischer Carbene Complexes. Chem Eur J 2005, 11, 5988. <http://dx.doi.org/10.1002/chem.200400944>
• Jasper Ahren W., Truhlar Donald G.: Conical intersections and semiclassical trajectories: Comparison to accurate quantum dynamics and analyses of the trajectories. J Chem Phys 2005, 122, 044101. <http://dx.doi.org/10.1063/1.1829031>
• Venkatesan T. S., Mahapatra S.: Exploring the Jahn-Teller and pseudo-Jahn-Teller conical intersections in the ethane radical cation. J Chem Phys 2005, 123, 114308. <http://dx.doi.org/10.1063/1.2032927>
• Li Xiao Yi, Eriksson Leif A.: Photoreaction of Skin-sensitizing Trimethyl Psoralen with Lipid Membrane Models. Photchem Photbio 2005, 81, 1153. <http://dx.doi.org/10.1562/2005-03-21-RA-467>
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• Durbeej Bo, Eriksson Leif A.: On the Formation of Cyclobutane Pyrimidine Dimers in UV-irradiated DNA: Why are Thymines More Reactive?¶. Photchem Photbio 2003, 78, 159. <http://dx.doi.org/10.1562/0031-8655(2003)078<0159:OTFOCP>2.0.CO;2>
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