Internal Conversion and Vibrational Energy Redistribution in Chlorophyll A

Shenai, Prathamesh M.; Fernandez-Alberti, Sebastian; Bricker, William P.; Tretiak, Sergei; Zhao, Yang

doi:10.1021/acs.jpcb.5b09548

Title: Internal Conversion and Vibrational Energy Redistribution in Chlorophyll A

Journal Article · Fri Dec 11 00:00:00 EST 2015 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.5b09548· OSTI ID:1457269

Shenai, Prathamesh M. ^[1]; Fernandez-Alberti, Sebastian ^[2]; Bricker, William P. ^[3];

^[4]; Zhao, Yang ^[1]

Nanyang Technological Univ. (Singapore)
Universidad Nacional de Quilmes, Roque Saenz Pea (Argentina)
Washington Univ., St. Louis, MO (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

For this research, we have computationally investigated the role of intramolecular vibrational modes in determining nonradiative relaxation pathways of photoexcited electronic states in isolated chlorophyll A (ChlA) molecules. To simulate the excited state relaxation from the initially excited Soret state to the lowest excited state Q_y, the approach of nonadiabatic excited state molecular dynamics has been adopted. The intramolecular vibrational energy relaxation and redistribution that accompany the electronic internal conversion process is followed by analyzing the excited state trajectories in terms of the ground state equilibrium normal modes. The time dependence of the normal mode velocities is determined by projecting instantaneous Cartesian velocities onto the normal mode vectors. Our analysis of the time evolution of the average mode energies uncovers that only a small subset of the medium-to-high frequency normal modes actively participate in the electronic relaxation processes. These active modes are characterized by the highest overlap with the nonadiabatic coupling vectors (NACRs) during the electronic transitions. Further statistical analysis of the nonadiabatic transitions reveals that the electronic and vibrational energy relaxation occurs via two distinct pathways with significantly different time scales on which the hopping from Soret to Q_x occurs thereby dictating the overall dynamics. Furthermore, the NACRs corresponding to each of the transitions have been consistently found to be predominantly similar to a set of normal modes that vary depending upon the transition and the identified categories. Each pathway exhibits a differential time scale of energy transfer and also a differential set of predominant active modes. Lastly, our present analysis can be considered as a general approach allowing identification of a reduced subset of specific vibrational coordinates associated with nonradiative relaxation pathways. Therefore, it represents an adequate prior strategy that can particularly facilitates mixed quantum-classical approaches.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1457269

Report Number(s):: LA-UR-15-27575; TRN: US1901342

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 120, Issue 1; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 30 works

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References (98)

Molecular Mechanisms of Photosynthesis Blankenship, Robert E. https://doi.org/10.1002/9780470758472	book	December 2002
Density functional theory based calculations of the vibrational properties of chlorophyll-a Wang, Ruili; Parameswaran, Sreeja; Hastings, Gary Vibrational Spectroscopy, Vol. 44, Issue 2 https://doi.org/10.1016/j.vibspec.2007.03.005	journal	July 2007
Comparative study of resonance Raman and surface-enhanced resonance Raman chlorophyll a spectra using soret and red excitation Thomas, Lana L.; Kim, Jae Ho; Cotton, Therese M. Journal of the American Chemical Society, Vol. 112, Issue 25 https://doi.org/10.1021/ja00181a046	journal	December 1990
Chlorophyll model compounds: effects of low symmetry on the resonance Raman spectra and normal mode descriptions of nickel(II) dihydroporphyrins Boldt, Nancy J.; Donohoe, Robert J.; Birge, Robert R. Journal of the American Chemical Society, Vol. 109, Issue 8 https://doi.org/10.1021/ja00242a009	journal	April 1987
Natural strategies for photosynthetic light harvesting Croce, Roberta; van Amerongen, Herbert Nature Chemical Biology, Vol. 10, Issue 7 https://doi.org/10.1038/nchembio.1555	journal	June 2014
Lessons from nature about solar light harvesting Scholes, Gregory D.; Fleming, Graham R.; Olaya-Castro, Alexandra Nature Chemistry, Vol. 3, Issue 10 https://doi.org/10.1038/nchem.1145	journal	September 2011
PHOTOPROTECTION REVISITED: Genetic and Molecular Approaches Niyogi, Krishna K. Annual Review of Plant Physiology and Plant Molecular Biology, Vol. 50, Issue 1 https://doi.org/10.1146/annurev.arplant.50.1.333	journal	June 1999
The photoprotective molecular switch in the photosystem II antenna Ruban, Alexander V.; Johnson, Matthew P.; Duffy, Christopher D. P. Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1817, Issue 1 https://doi.org/10.1016/j.bbabio.2011.04.007	journal	January 2012
Non-radiative relaxation of photoexcited chlorophylls: theoretical and experimental study Bricker, William P.; Shenai, Prathamesh M.; Ghosh, Avishek Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep13625	journal	September 2015
Investigation of the internal conversion time of the chlorophyll a from S3, S2 to S1 Shi, Ying; Liu, Jian-Yong; Han, Ke-Li Chemical Physics Letters, Vol. 410, Issue 4-6 https://doi.org/10.1016/j.cplett.2005.05.017	journal	July 2005
Theoretical study of vibrational relaxation and internal conversion dynamics of chlorophyll-a in ethyl acetate solvent in femtosecond laser fields Dong, Li-Qing; Niu, Kai; Cong, Shu-Lin Chemical Physics Letters, Vol. 432, Issue 1-3 https://doi.org/10.1016/j.cplett.2006.10.040	journal	December 2006
Theoretical analysis of internal conversion pathways and vibrational relaxation process of chlorophyll-a in ethyl ether solvent Dong, Li-Qing; Niu, Kai; Cong, Shu-Lin Chemical Physics Letters, Vol. 440, Issue 1-3 https://doi.org/10.1016/j.cplett.2007.04.021	journal	May 2007
Ultrafast excited state dynamics of monomeric bacteriochlorophyll a Kosumi, Daisuke; Maruta, Satoshi; Fujii, Ritsuko physica status solidi (c), Vol. 8, Issue 1 https://doi.org/10.1002/pssc.201000684	journal	December 2010
Ultrafast intramolecular relaxation dynamics of Mg- and Zn-bacteriochlorophyll a Kosumi, Daisuke; Nakagawa, Katsunori; Sakai, Shunsuke The Journal of Chemical Physics, Vol. 139, Issue 3 https://doi.org/10.1063/1.4813526	journal	July 2013
Ultrafast Photophysics and Photochemistry of [Ni]-Bacteriochlorophyll a Musewald, Christian; Hartwich, Gerhard; Lossau, Harald The Journal of Physical Chemistry B, Vol. 103, Issue 33 https://doi.org/10.1021/jp991388r	journal	August 1999
Excitation Energy Trapping and Dissipation by Ni-Substituted Bacteriochlorophyll a in Reconstituted LH1 Complexes from Rhodospirillum rubrum Lambrev, Petar H.; Miloslavina, Yuliya; van Stokkum, Ivo H. M. The Journal of Physical Chemistry B, Vol. 117, Issue 38 https://doi.org/10.1021/jp4020977	journal	April 2013
Solvent Dependence of the Ultrafast S ₂ −S ₁ Internal Conversion Rate of β-Carotene Macpherson, Alisdair N.; Gillbro, Tomas The Journal of Physical Chemistry A, Vol. 102, Issue 26 https://doi.org/10.1021/jp980979z	journal	June 1998
Photosynthetic Light Harvesting by Carotenoids: Detection of an Intermediate Excited State Cerullo, G. Science, Vol. 298, Issue 5602 https://doi.org/10.1126/science.1074685	journal	December 2002
Conjugation Length Dependence of Internal Conversion in Carotenoids: Role of the Intermediate State Polli, D.; Cerullo, G.; Lanzani, G. Physical Review Letters, Vol. 93, Issue 16 https://doi.org/10.1103/PhysRevLett.93.163002	journal	October 2004
Ultrafast Dynamics of All- trans - $β$ -Carotene Explored by Resonant and Nonresonant Photoexcitations Kosumi, D.; Komukai, M.; Hashimoto, H. Physical Review Letters, Vol. 95, Issue 21 https://doi.org/10.1103/PhysRevLett.95.213601	journal	November 2005
S2→S1 Internal Conversion in β-Carotene: Strong Vibronic Coupling from Amplitude Oscillations of Transient Absorption Bands Pérez Lustres, J. Luis; Dobryakov, Alexander L.; Holzwarth, Alfred Angewandte Chemie International Edition, Vol. 46, Issue 20 https://doi.org/10.1002/anie.200604762	journal	May 2007
DNA Excited-State Dynamics: Ultrafast Internal Conversion and Vibrational Cooling in a Series of Nucleosides Pecourt, Jean-Marc L.; Peon, Jorge; Kohler, Bern Journal of the American Chemical Society, Vol. 123, Issue 42 https://doi.org/10.1021/ja0161453	journal	October 2001
Ultrafast Internal Conversion of Electronically Excited RNA and DNA Nucleosides in Water Pecourt, Jean-Marc L.; Peon, Jorge; Kohler, Bern Journal of the American Chemical Society, Vol. 122, Issue 38 https://doi.org/10.1021/ja0021520	journal	September 2000
The Role of Large Conformational Changes in Efficient Ultrafast Internal Conversion: Deviations from the Energy Gap Law Fidder, Henk; Rini, Matteo; Nibbering, Erik T. J. Journal of the American Chemical Society, Vol. 126, Issue 12 https://doi.org/10.1021/ja038741y	journal	March 2004
Vibrational Energy Transfer and Heat Conduction in a Protein Yu, Xin; Leitner, David M. The Journal of Physical Chemistry B, Vol. 107, Issue 7 https://doi.org/10.1021/jp026462b	journal	February 2003
Vibrational energy relaxation in proteins Fujisaki, H.; Straub, J. E. Proceedings of the National Academy of Sciences, Vol. 102, Issue 19 https://doi.org/10.1073/pnas.0409083102	journal	March 2005
Classical Simulation of Quantum Energy Flow in Biomolecules Stock, Gerhard Physical Review Letters, Vol. 102, Issue 11 https://doi.org/10.1103/PhysRevLett.102.118301	journal	March 2009
Energy Flow in Proteins Leitner, David M. Annual Review of Physical Chemistry, Vol. 59, Issue 1 https://doi.org/10.1146/annurev.physchem.59.032607.093606	journal	May 2008
Internal conversion in highly excited benzene and benzene dimer: femtosecond time-resolved photoelectron spectroscopy Radloff, W.; Stert, V.; Freudenberg, Th Chemical Physics Letters, Vol. 281, Issue 1-3 https://doi.org/10.1016/S0009-2614(97)01142-1	journal	December 1997
Internal Conversion and Vibronic Relaxation from Higher Excited Electronic State of Porphyrins: Femtosecond Fluorescence Dynamics Studies Mataga, Noboru; Shibata, Yutaka; Chosrowjan, Haik The Journal of Physical Chemistry B, Vol. 104, Issue 17 https://doi.org/10.1021/jp9941256	journal	May 2000
Automatic generation of active coordinates for quantum dynamics calculations: Application to the dynamics of benzene photochemistry Lasorne, Benjamin; Sicilia, Fabrizio; Bearpark, Michael J. The Journal of Chemical Physics, Vol. 128, Issue 12 https://doi.org/10.1063/1.2839607	journal	March 2008
Analysis of State-Specific Vibrations Coupled to the Unidirectional Energy Transfer in Conjugated Dendrimers Soler, Miguel A.; Roitberg, Adrian E.; Nelson, Tammie The Journal of Physical Chemistry A, Vol. 116, Issue 40 https://doi.org/10.1021/jp301293e	journal	October 2012
Electronic Excited State Specific IR Spectra for Phenylene Ethynylene Dendrimer Building Blocks Galindo, Johan F.; Fernandez-Alberti, Sebastian; Roitberg, Adrian E. The Journal of Physical Chemistry C, Vol. 117, Issue 50 https://doi.org/10.1021/jp4102652	journal	December 2013
A quantum dynamics study of the benzopyran ring opening guided by laser pulses Saab, Mohamad; Doriol, Loïc Joubert; Lasorne, Benjamin Chemical Physics, Vol. 442 https://doi.org/10.1016/j.chemphys.2014.01.016	journal	October 2014
Excited-state dynamics: Wires Computational Molecular Science Excited-state Dynamics Lasorne, Benjamin; Worth, Graham A.; Robb, Michael A. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 3 https://doi.org/10.1002/wcms.26	journal	February 2011
Infrared spectroscopy of jet-cooled, electronically excited clusters of Coumarin 151: excited-state interactions and conformational relaxation Chen, Yu; Palmer, Phillip M.; Topp, Michael R. International Journal of Mass Spectrometry, Vol. 220, Issue 2 https://doi.org/10.1016/S1387-3806(02)00772-8	journal	October 2002
Infrared/ultraviolet quadruple resonance spectroscopy to investigate structures of electronically excited states Weiler, M.; Bartl, K.; Gerhards, M. The Journal of Chemical Physics, Vol. 136, Issue 11 https://doi.org/10.1063/1.3693508	journal	March 2012
Electronic and vibrational spectroscopy of jet-cooled m-cyanophenol and its dimer: laser-induced fluorescence and fluorescence-dip IR spectra in the S0 and S1 states Seurre, N.; Le Barbu-Debus, K.; Lahmani, F. Chemical Physics, Vol. 295, Issue 1 https://doi.org/10.1016/j.chemphys.2003.07.009	journal	November 2003
Ultrafast UV−Visible and Infrared Spectroscopic Observation of a Singlet Vinylcarbene and the Intramolecular Cyclopropenation Reaction Zhang, Yunlong; Kubicki, Jacek; Platz, Matthew S. Journal of the American Chemical Society, Vol. 131, Issue 38 https://doi.org/10.1021/ja905992p	journal	September 2009
Study of the S ₁ Excited State of para -Methoxy-3-phenyl-3-methyl Diazirine by Ultrafast Time Resolved UV−Vis and IR Spectroscopies and Theory Zhang, Yunlong; Burdzinski, Gotard; Kubicki, Jacek Journal of the American Chemical Society, Vol. 131, Issue 38 https://doi.org/10.1021/ja9046119	journal	September 2009
An ultrafast time-resolved infrared and UV-vis spectroscopic and computational study of the photochemistry of acyl azides: ULTRAFAST PHOTOCHEMISTRY OF ACYL AZIDES Vyas, Shubham; Kubicki, Jacek; Luk, Hoi Ling Journal of Physical Organic Chemistry, Vol. 25, Issue 8 https://doi.org/10.1002/poc.2903	journal	January 2012
Ultrafast transient infrared absorption studies of M(CO)6 (M  Cr, Mo or W) photoproducts in n-hexane solution Dougherty, T. P.; Heilweil, E. J. Chemical Physics Letters, Vol. 227, Issue 1-2 https://doi.org/10.1016/0009-2614(94)00812-4	journal	September 1994
Quasiperiodic and Stochastic Behavior in Molecules Noid, D. W.; Koszykowski, M. L.; Marcus, R. A. Annual Review of Physical Chemistry, Vol. 32, Issue 1 https://doi.org/10.1146/annurev.pc.32.100181.001411	journal	October 1981
Multiphoton Dissociation of Polyatomic Molecules Schulz, P. A.; Sudb¢, A. S.; Krajnovich, D. J. Annual Review of Physical Chemistry, Vol. 30, Issue 1 https://doi.org/10.1146/annurev.pc.30.100179.002115	journal	October 1979
Creation and Disposal of Vibration Energy in Polyatomic Molecules McDonald, J. D. Annual Review of Physical Chemistry, Vol. 30, Issue 1 https://doi.org/10.1146/annurev.pc.30.100179.000333	journal	October 1979
Tuning the Vibrational Relaxation of CO Bound to Heme and Metalloporphyrin Complexes Hill, Jeffrey R.; Ziegler, Christopher J.; Suslick, Kenneth S. The Journal of Physical Chemistry, Vol. 100, Issue 46 https://doi.org/10.1021/jp961418f	journal	January 1996
Structure of the Amide I Band of Peptides Measured by Femtosecond Nonlinear-Infrared Spectroscopy Hamm, Peter; Lim, Manho; Hochstrasser, Robin M. The Journal of Physical Chemistry B, Vol. 102, Issue 31 https://doi.org/10.1021/jp9813286	journal	July 1998
Ultrafast Vibrational Dynamics of the Myoglobin Amide I Band Peterson, Kristen A.; Rella, C. W.; Engholm, J. R. The Journal of Physical Chemistry B, Vol. 103, Issue 3 https://doi.org/10.1021/jp982398f	journal	January 1999
Vibrational energy redistribution in polyatomic liquids: 3D infrared–Raman spectroscopy Dlott, Dana D. Chemical Physics, Vol. 266, Issue 2-3 https://doi.org/10.1016/S0301-0104(01)00225-7	journal	May 2001
Vibrational energy transfer in condensed phases Iwaki, Lawrence K.; Dlott, Dana D. Encyclopedia of Chemical Physics and Physical Chemistry https://doi.org/10.1887/0750303131/b984v3c28	book
Vibrational relaxation of an amino acid in aqueous solution Shigeto, Shinsuke; Dlott, Dana D. Chemical Physics Letters, Vol. 447, Issue 1-3 https://doi.org/10.1016/j.cplett.2007.08.091	journal	October 2007
Ultrafast Flash Thermal Conductance of Molecular Chains Wang, Z.; Carter, J. A.; Lagutchev, A. Science, Vol. 317, Issue 5839 https://doi.org/10.1126/science.1145220	journal	August 2007
Vibrational Relaxation of Normal and Deuterated Liquid Nitromethane ^† Shigeto, Shinsuke; Pang, Yoonsoo; Fang, Ying The Journal of Physical Chemistry B, Vol. 112, Issue 2 https://doi.org/10.1021/jp074082q	journal	January 2008
Vibrational Energy Dynamics of Glycine, N -Methylacetamide, and Benzoate Anion in Aqueous (D ₂ O) Solution Fang, Ying; Shigeto, Shinsuke; Seong, Nak-Hyun The Journal of Physical Chemistry A, Vol. 113, Issue 1 https://doi.org/10.1021/jp8062228	journal	January 2009
Nonequilibrium molecular-dynamics study of the vibrational energy relaxation of peptides in water Nguyen, Phuong H.; Stock, Gerhard The Journal of Chemical Physics, Vol. 119, Issue 21 https://doi.org/10.1063/1.1622654	journal	December 2003
Advances in Chemical Physics: Proteins: A Theoretical Perspective of Dynamics, Structure, and Thermodynamics Brooks, Charles L.; Karplus, Martin; Pettitt, B. Montgomery Advances in Chemical Physics https://doi.org/10.1002/9780470141205	book	January 1988
Normal modes of vibration in bovine pancreatic trypsin inhibitor and its mechanical property Nishikawa, Tetsuo; Gō, Nobuhiro Proteins: Structure, Function, and Genetics, Vol. 2, Issue 4 https://doi.org/10.1002/prot.340020407	journal	January 1987
Harmonic dynamics of proteins: normal modes and fluctuations in bovine pancreatic trypsin inhibitor. Brooks, B.; Karplus, M. Proceedings of the National Academy of Sciences, Vol. 80, Issue 21 https://doi.org/10.1073/pnas.80.21.6571	journal	November 1983
Calculation of the Vibrational Properties of Chlorophyll a in Solution Parameswaran, Sreeja; Wang, Ruili; Hastings, Gary The Journal of Physical Chemistry B, Vol. 112, Issue 44 https://doi.org/10.1021/jp806115q	journal	November 2008
Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules Nelson, Tammie; Fernandez-Alberti, Sebastian; Chernyak, Vladimir The Journal of Physical Chemistry B, Vol. 115, Issue 18 https://doi.org/10.1021/jp109522g	journal	May 2011
Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials Nelson, Tammie; Fernandez-Alberti, Sebastian; Roitberg, Adrian E. Accounts of Chemical Research, Vol. 47, Issue 4 https://doi.org/10.1021/ar400263p	journal	February 2014
Molecular dynamics with electronic transitions Tully, John C. The Journal of Chemical Physics, Vol. 93, Issue 2 https://doi.org/10.1063/1.459170	journal	July 1990
Proton transfer in solution: Molecular dynamics with quantum transitions Hammes‐Schiffer, Sharon; Tully, John C. The Journal of Chemical Physics, Vol. 101, Issue 6 https://doi.org/10.1063/1.467455	journal	September 1994
Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules Tretiak, Sergei; Mukamel, Shaul Chemical Reviews, Vol. 102, Issue 9 https://doi.org/10.1021/cr0101252	journal	September 2002
Krylov-space algorithms for time-dependent Hartree–Fock and density functional computations Chernyak, Vladimir; Schulz, Michael F.; Mukamel, Shaul The Journal of Chemical Physics, Vol. 113, Issue 1 https://doi.org/10.1063/1.481770	journal	July 2000
Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories Tretiak, Sergei; Isborn, Christine M.; Niklasson, Anders M. N. The Journal of Chemical Physics, Vol. 130, Issue 5 https://doi.org/10.1063/1.3068658	journal	February 2009
Adiabatic time-dependent density functional methods for excited state properties Furche, Filipp; Ahlrichs, Reinhart The Journal of Chemical Physics, Vol. 117, Issue 16 https://doi.org/10.1063/1.1508368	journal	October 2002
Resonant nonlinear polarizabilities in the time-dependent density functional theory Tretiak, S.; Chernyak, V. The Journal of Chemical Physics, Vol. 119, Issue 17 https://doi.org/10.1063/1.1614240	journal	November 2003
Electronic density-matrix algorithm for nonadiabatic couplings in molecular dynamics simulations Tommasini, M.; Chernyak, V.; Mukamel, S. International Journal of Quantum Chemistry, Vol. 85, Issue 4-5 https://doi.org/10.1002/qua.1528	journal	January 2001
Density-matrix representation of nonadiabatic couplings in time-dependent density functional (TDDFT) theories Chernyak, Vladimir; Mukamel, Shaul The Journal of Chemical Physics, Vol. 112, Issue 8 https://doi.org/10.1063/1.480511	journal	February 2000
First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance Send, Robert; Furche, Filipp The Journal of Chemical Physics, Vol. 132, Issue 4 https://doi.org/10.1063/1.3292571	journal	January 2010
Trees to trap photons Mukamel, Shaul Nature, Vol. 388, Issue 6641 https://doi.org/10.1038/41219	journal	July 1997
Electronic Coherence and Collective Optical Excitations of Conjugated Molecules Mukamel, S. Science, Vol. 277, Issue 5327 https://doi.org/10.1126/science.277.5327.781	journal	August 1997
Recursive density‐matrix‐spectral‐moment algorithm for molecular nonlinear polarizabilities Tretiak, Sergei; Chernyak, Vladimir; Mukamel, Shaul The Journal of Chemical Physics, Vol. 105, Issue 19 https://doi.org/10.1063/1.472621	journal	November 1996
Excitonic couplings and electronic coherence in bridged naphthalene dimers Tretiak, S.; Zhang, W. M.; Chernyak, V. Proceedings of the National Academy of Sciences, Vol. 96, Issue 23 https://doi.org/10.1073/pnas.96.23.13003	journal	November 1999
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model Dewar, Michael J. S.; Zoebisch, Eve G.; Healy, Eamonn F. Journal of the American Chemical Society, Vol. 107, Issue 13 https://doi.org/10.1021/ja00299a024	journal	June 1985
Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elements Stewart, James J. P. Journal of Molecular Modeling, Vol. 10, Issue 2 https://doi.org/10.1007/s00894-004-0183-z	journal	April 2004
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications Szalay, Péter G.; Müller, Thomas; Gidofalvi, Gergely Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200137a	journal	December 2011
An AM1 theoretical study of the structure and electronic properties of porphyrin Reynolds, Charles H. The Journal of Organic Chemistry, Vol. 53, Issue 26 https://doi.org/10.1021/jo00261a014	journal	December 1988
Electronic and structural properties of the metalloporphyrin structural isomers: semiempirical AM1 and PM3 calculations Zandler, Melvin E.; D'Souza, Francis Journal of Molecular Structure: THEOCHEM, Vol. 401, Issue 3 https://doi.org/10.1016/S0166-1280(97)00022-5	journal	October 1997
Semi-empirical AM1 and PM3 calculations of five- and six-coordinate oxo iron (IV) porphyrin complexes Katagi, Toshiyuki Journal of Molecular Structure: THEOCHEM, Vol. 728, Issue 1-3 https://doi.org/10.1016/j.theochem.2005.04.034	journal	September 2005
Optimization of parameters for semiempirical methods I. Method Stewart, James J. P. Journal of Computational Chemistry, Vol. 10, Issue 2 https://doi.org/10.1002/jcc.540100208	journal	March 1989
Optimization of parameters for semiempirical methods II. Applications Stewart, James J. P. Journal of Computational Chemistry, Vol. 10, Issue 2 https://doi.org/10.1002/jcc.540100209	journal	March 1989
Optimization of parameters for semiempirical methods. III Extension of PM3 to Be, Mg, Zn, Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, Hg, Tl, Pb, and Bi Stewart, James J. P. Journal of Computational Chemistry, Vol. 12, Issue 3 https://doi.org/10.1002/jcc.540120306	journal	April 1991
Spectroscopic properties of Mg-chlorin, Mg-porphin and chlorophylls a, b, c1, c2, c3 and d studied by semi-empirical and ab initio MO/CI methods Linnanto, Juha; Korppi-Tommola, Jouko Physical Chemistry Chemical Physics, Vol. 2, Issue 21 https://doi.org/10.1039/b004998k	journal	January 2000
Spectroscopic Properties of Mg−Chlorin, Mg−Bacteriochlorin, and Bacteriochlorophylls a , b , c , d , e , f , g , and h Studied by Semiempirical and Ab Initio MO/CI Methods Linnanto, Juha; Korppi-Tommola, Jouko The Journal of Physical Chemistry A, Vol. 105, Issue 15 https://doi.org/10.1021/jp0021547	journal	April 2001
Quantum chemical simulation of excited states of chlorophylls, bacteriochlorophylls and their complexes Linnanto, Juha; Korppi-Tommola, Jouko Phys. Chem. Chem. Phys., Vol. 8, Issue 6 https://doi.org/10.1039/B513086G	journal	January 2006
Modeling the Bacterial Photosynthetic Reaction Center. 1. Magnesium Parameters for the Semiempirical AM1 Method Developed Using a Genetic Algorithm Hutter, Michael C.; Reimers, Jeffrey R.; Hush, Noel S. The Journal of Physical Chemistry B, Vol. 102, Issue 41 https://doi.org/10.1021/jp9805205	journal	October 1998
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules Verlet, Loup Physical Review, Vol. 159, Issue 1 https://doi.org/10.1103/PhysRev.159.98	journal	July 1967
Nonadiabatic excited-state molecular dynamics: Numerical tests of convergence and parameters Nelson, Tammie; Fernandez-Alberti, Sebastian; Chernyak, Vladimir The Journal of Chemical Physics, Vol. 136, Issue 5 https://doi.org/10.1063/1.3680565	journal	February 2012
Multiscale Modeling of Electronic Excitations in Branched Conjugated Molecules Using an Exciton Scattering Approach Wu, Chao; Malinin, Sergey V.; Tretiak, Sergei Physical Review Letters, Vol. 100, Issue 5 https://doi.org/10.1103/PhysRevLett.100.057405	journal	February 2008
Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules Ditchfield, R.; Hehre, W. J.; Pople, J. A. The Journal of Chemical Physics, Vol. 54, Issue 2 https://doi.org/10.1063/1.1674902	journal	January 1971
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules Hehre, W. J.; Ditchfield, R.; Pople, J. A. The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261 https://doi.org/10.1063/1.1677527	journal	March 1972
The influence of polarization functions on molecular orbital hydrogenation energies Hariharan, P. C.; Pople, J. A. Theoretica Chimica Acta, Vol. 28, Issue 3 https://doi.org/10.1007/BF00533485	journal	January 1973
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules Fernandez-Alberti, Sebastian; Roitberg, Adrian E.; Nelson, Tammie The Journal of Chemical Physics, Vol. 137, Issue 1 https://doi.org/10.1063/1.4732536	journal	July 2012
Nonadiabatic molecular dynamics Tully, John C. International Journal of Quantum Chemistry, Vol. 40, Issue S25 https://doi.org/10.1002/qua.560400830	journal	January 1991
Quantum Mechanical and Quasiclassical Trajectory Surface Hopping Studies of the Electronically Nonadiabatic Predissociation of the Ã State of NaH ₂ Hack, Michael D.; Jasper, Ahren W.; Volobuev, Yuri L. The Journal of Physical Chemistry A, Vol. 103, Issue 32 https://doi.org/10.1021/jp9912049	journal	August 1999

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