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

Author: Grafiati

Published: 4 June 2021

Last updated: 9 February 2022

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1

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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2

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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3

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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4

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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5

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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6

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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7

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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8

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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9

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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10

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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11

Zou, Xianshao, Guanzhao Wen, Rong Hu, et al. "An Insight into the Excitation States of Small Molecular Semiconductor Y6." Molecules 25, no. 18 (2020): 4118. http://dx.doi.org/10.3390/molecules25184118.

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Y6 is a new type of non-fullerene acceptor, which has led to power conversion efficiencies of single-junction polymer solar cells over 17% when combined with a careful choice of polymeric donors. However, the excited state characteristics of Y6, which is closely correlated with its opto-electronic applications, are not clear yet. In this work, we studied the excited state properties of the Y6 solution and Y6 film, by using steady-state and time-resolved spectroscopies as well as time-dependent density functional theory (TD-DFT) calculations. UV-Vis absorption and fluorescence simulation, natur

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12

Tatchen, J., M. Kleinschmidt, C. M. Marian, M. Parac, and S. Grimme. "Quantum Chemical Investigation of Spin-Forbidden Transitions in Dithiosuccinimide." Zeitschrift für Physikalische Chemie 217, no. 3 (2003): 205–30. http://dx.doi.org/10.1524/zpch.217.3.205.20464.

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AbstractThe vertical and adiabatic electronic spectra of dithiosuccinimide have been investigated by means of multi-reference Møller–Plesset perturbation theory and combined densitiy functional/multi-reference configuration interaction methods. Geometries of the electronic ground state and several low-lying excited states have been optimised at the level of time-dependent density functional theory. We have determined spin-orbit coupling for correlated wavefunctions utilising a non-empirical spin-orbit mean-field approach. Because of the two thiocarbonyl groups present in the molecule, dithiosu

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13

Kruk, Mikalai M., Dmitry V. Klenitsky, Lev L. Gladkov, and Wouter Maes. "Corrole basicity in the excited states: Insights on structure–property relationships." Journal of Porphyrins and Phthalocyanines 24, no. 05n07 (2020): 765–74. http://dx.doi.org/10.1142/s1088424619501797.

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Steady-state fluorescence measurements and quantum-chemical DFT geometry optimizations are applied to extend the structure–property relationships between the free-base corrole macrocycle conformation and its basicity to the lowest excited S[Formula: see text] and T[Formula: see text] states. Direct basicity estimation in the lowest excited S[Formula: see text] state is demonstrated by means of fluorescence quantum yield measurements. The long wavelength T1 tautomer is found to retain its basicity in the S[Formula: see text] state, whereas the short wavelength T2 tautomer shows a noticeable dec

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14

Xi-Ping, Li, and Tu Xue-Yan. "Studies on the Quantum Chemistry for the Low-lying Excited States of ZnNe." Acta Physico-Chimica Sinica 16, no. 03 (2000): 238–42. http://dx.doi.org/10.3866/pku.whxb20000309.

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15

Chakraborty, Romit, and David A. Mazziotti. "Role of the generalized pauli constraints in the quantum chemistry of excited states." International Journal of Quantum Chemistry 116, no. 10 (2016): 784–90. http://dx.doi.org/10.1002/qua.25120.

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16

EBINA, K., H. KAWARABAYASHI, and M. KABURAGI. "EFFECTS OF ELECTRON CORRELATIONS ON SMALL CLUSTERS OF HYDROGEN-LIKE ATOMS." Surface Review and Letters 03, no. 01 (1996): 223–27. http://dx.doi.org/10.1142/s0218625x96000449.

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We develop a simple procedure to calculate the electronic structure of a cluster of hydrogen atoms, taking into account the electron correlations analogously to the induced covalent-bond scheme. The results for H 3 are in fairly good agreement with the precise quantum-chemistry calculations. For H 4 we calculate the ground and excited states of the electron system for various spin states and for various nuclear configurations. We discuss our results by comparing with those for a more simplified Hamiltonian, where the electronic degrees of freedom are represented by the quantum spin operators.

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17

Neiss, Christian, Peter Saalfrank, Maja Parac, and Stefan Grimme. "Quantum Chemical Calculation of Excited States of Flavin-Related Molecules." Journal of Physical Chemistry A 107, no. 1 (2003): 140–47. http://dx.doi.org/10.1021/jp021671h.

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18

Freixas, V. M., S. Tretiak, D. V. Makhov, D. V. Shalashilin, and S. Fernandez-Alberti. "Vibronic Quantum Beating between Electronic Excited States in a Heterodimer." Journal of Physical Chemistry B 124, no. 19 (2020): 3992–4001. http://dx.doi.org/10.1021/acs.jpcb.0c01685.

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19

Ertl, Peter, and Jaroslav Leška. "A quantum-chemical study of structure of H3O+ in electronically excited states." Collection of Czechoslovak Chemical Communications 51, no. 4 (1986): 738–45. http://dx.doi.org/10.1135/cccc19860738.

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The CNDO/2-Cl method has been used for full optimization of geometry of the H3O+ ion in all its electronically excited singlet states and for calculation of electron distribution. The electronic structure shows that H3O+ in almost all states exhibits lower tendency to split off the proton than it does in the ground state. For the first excited state the geometries and electron distributions of the isoelectronic set H3O+, NH3, CH-3 have been calculated by the INDO-Cl method in the triplet state, too. The particles only have slightly different geometry and electronic distribution from those of t

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20

Giroux, L., M. H. Back, and R. A. Back. "The photolysis of ethylene at 193 nm." Canadian Journal of Chemistry 67, no. 7 (1989): 1166–73. http://dx.doi.org/10.1139/v89-176.

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The photolysis of ethylene has been studied at pressures from 50 to 3000 Torr using a pulsed ArF excimer laser at 193.3 nm. Major products were acetylene, n-butane, 1-butene, ethane, and 1,3-butadiene, with smaller amounts of propane, propene, methane, and allene. Quantum yields varied with pressure and reaction time; the latter dependence is ascribed to secondary photolysis of butene and butadiene. The reaction products are accounted for by three primary processes:[Formula: see text]followed by reactions of H, [Formula: see text] and C2H5 radicals. The vibrationally excited C2H3radical can de

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21

Needs, R. J., P. R. C. Kent, A. R. Porter, M. D. Towler, and G. Rajagopal. "Quantum Monte Carlo calculations for ground and excited states." International Journal of Quantum Chemistry 86, no. 2 (2001): 218–25. http://dx.doi.org/10.1002/qua.1602.

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22

Mandić, Leo, Iva Džeba, Dijana Jadreško, Branka Mihaljević, László Biczók, and Nikola Basarić. "Photophysical properties and electron transfer photochemical reactivity of substituted phthalimides." New Journal of Chemistry 44, no. 40 (2020): 17252–66. http://dx.doi.org/10.1039/d0nj03465g.

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Substituents on phthalimide affect its photophysics and photochemical reactivity. Electron donors generally result in low quantum yields of intersystem crossing and reactivity from singlet excited states.

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23

Scheidegger, Simon, and Frédéric Merkt. "Spectroscopy of Highly Excited States of the Hydrogen Atom." CHIMIA International Journal for Chemistry 74, no. 4 (2020): 285–88. http://dx.doi.org/10.2533/chimia.2020.285.

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In this contribution, we describe the status of the development of a precision-spectroscopic experiment aimed at measuring transitions to states of high principal quantum number n of the hydrogen atom (H). These states form series (called Rydberg series) which converge for n → ∞ to the ionization threshold of H. The ionization energy of H can thus be determined directly by measuring the frequencies of transitions to high-n states and extrapolating the Rydberg series to n → ∞.

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24

Spinlove, K. Eryn, Gareth W. Richings, Michael A. Robb, and Graham A. Worth. "Curve crossing in a manifold of coupled electronic states: direct quantum dynamics simulations of formamide." Faraday Discussions 212 (2018): 191–215. http://dx.doi.org/10.1039/c8fd00090e.

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25

Tanner, Daniel S. P., Miguel A. Caro, Eoin P. O'Reilly, and Stefan Schulz. "Random alloy fluctuations and structural inhomogeneities in c-plane InxGa1−xN quantum wells: theory of ground and excited electron and hole states." RSC Advances 6, no. 69 (2016): 64513–30. http://dx.doi.org/10.1039/c6ra07540a.

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26

Kovács, Ervin, Balázs Rózsa, Attila Csomos, Imre Csizmadia, and Zoltán Mucsi. "Amide Activation in Ground and Excited States." Molecules 23, no. 11 (2018): 2859. http://dx.doi.org/10.3390/molecules23112859.

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Not all amide bonds are created equally. The purpose of the present paper is the reinterpretation of the amide group by means of two concepts: amidicity and carbonylicity. These concepts are meant to provide a new viewpoint in defining the stability and reactivity of amides. With the help of simple quantum-chemical calculations, practicing chemists can easily predict the outcome of a desired process. The main benefit of the concepts is their simplicity. They provide intuitive, but quasi-thermodynamic data, making them a practical rule of thumb for routine use. In the current paper we demonstra

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27

Lin, Jinqiang, Chao Zou, Xiaobao Zhang, et al. "Highly phosphorescent organopalladium(ii) complexes with metal–metal-to-ligand charge-transfer excited states in fluid solutions." Dalton Transactions 48, no. 28 (2019): 10417–21. http://dx.doi.org/10.1039/c9dt02525a.

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28

Chan, Wai-Lun, John Tritsch, Andrei Dolocan, Manuel Ligges, Luis Miaja-Avila, and X. Y. Zhu. "Communication: Momentum-resolved quantum interference in optically excited surface states." Journal of Chemical Physics 135, no. 3 (2011): 031101. http://dx.doi.org/10.1063/1.3615541.

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29

Bauman, Nicholas P., Guang Hao Low, and Karol Kowalski. "Quantum simulations of excited states with active-space downfolded Hamiltonians." Journal of Chemical Physics 151, no. 23 (2019): 234114. http://dx.doi.org/10.1063/1.5128103.

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30

Ehara, Masahiro, and Hiroshi Nakatsuji. "Geometry Relaxations After Inner-Shell Excitations and Ionizations." Collection of Czechoslovak Chemical Communications 73, no. 6-7 (2008): 771–85. http://dx.doi.org/10.1135/cccc20080771.

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The geometry relaxations due to the inner-shell excitations and ionizations have been studied by the SAC-CI method. The characteristic molecular geometry changes were predicted for the core-hole states of CH4, NH3, H2O and HF: the calculated CH bond length change agrees well with the result simulated by the observed spectrum. The C1s excitation spectrum of CH4 was also investigated for the Rydberg states of the principal quantum numbers n = 3, 4 and 5. The potential energy curves of the dipole-allowed excited states were calculated for the totally symmetric stretching mode. The vibrational str

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31

Jouzdani, Pejman, and Stefan Bringuier. "Hybrid Quantum-Classical Eigensolver without Variation or Parametric Gates." Quantum Reports 3, no. 1 (2021): 137–52. http://dx.doi.org/10.3390/quantum3010008.

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The use of near-term quantum devices that lack quantum error correction, for addressing quantum chemistry and physics problems, requires hybrid quantum-classical algorithms and techniques. Here, we present a process for obtaining the eigenenergy spectrum of electronic quantum systems. This is achieved by projecting the Hamiltonian of a quantum system onto a limited effective Hilbert space specified by a set of computational bases. From this projection, an effective Hamiltonian is obtained. Furthermore, a process for preparing short depth quantum circuits to measure the corresponding diagonal a

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32

Turley, Andrew T., Andrew Danos, Antonio Prlj, et al. "Modulation of charge transfer by N-alkylation to control photoluminescence energy and quantum yield." Chemical Science 11, no. 27 (2020): 6990–95. http://dx.doi.org/10.1039/d0sc02460k.

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33

Ariyarathna, Isuru R., and Evangelos Miliordos. "Ab initio investigation of the ground and excited states of MoO+,2+,− and their catalytic strength on water activation." Physical Chemistry Chemical Physics 20, no. 17 (2018): 12278–87. http://dx.doi.org/10.1039/c8cp01676c.

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34

Shramko, O. V. "Quantum-chemical study of the excited electronic states of adenine and guanine." Theoretical and Experimental Chemistry 20, no. 6 (1985): 674–78. http://dx.doi.org/10.1007/bf00568924.

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35

Ulitskii, A. V., and A. I. Boldyrev. "Quantum-chemical investigation of autolocalization of excited states in even-membered polyynes." Bulletin of the Academy of Sciences of the USSR Division of Chemical Science 40, no. 1 (1991): 82–85. http://dx.doi.org/10.1007/bf00959635.

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36

Kowalski, Karol, and Marat Valiev. "Structure of Low-Lying Excited States of Guanine in DNA and Solution: Combined Molecular Mechanics and High-Level Coupled Cluster Studies." Research Letters in Physical Chemistry 2007 (November 13, 2007): 1–5. http://dx.doi.org/10.1155/2007/85978.

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High-level ab-initio equation-of-motion coupled-cluster methods with singles, doubles, and noniterative triples are used, in conjunction with the combined quantum mechanical molecular mechanics approach, to investigate the structure of low-lying excited states of the guanine base in DNA and solvated environments. Our results indicate that while the excitation energy of the first excited state is barely changed compared to its gas-phase counterpart, the excitation energy of the second excited state is blue-shifted by 0.24 eV.

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37

YANG, HUAN, KE-LI HAN, SHINKOH NANBU, et al. "INITIAL ROTATIONAL QUANTUM STATE EXCITATION AND ISOTOPIC EFFECTS FOR THE O(1D)+HCl → OH+Cl (OCl+H) REACTION." Journal of Theoretical and Computational Chemistry 08, supp01 (2009): 1003–24. http://dx.doi.org/10.1142/s0219633609005209.

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We present reaction probabilities, branching ratios and vibrational product quantum state distributions for the reaction O (1D)+ HCl → OH+Cl (OCl+H) , Boltzmann averaged over initial rotational quantum states at a temperature of 300 K and also for the deuterium isotopic variant. The quantum scattering dynamics are performed using the potential energy surfaces for all three contributing electronic states. Comparisons are presented with results computed using only the ground electronic state potential energy surface, with results computed using only the j = 0 initial rotational state and also wi

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38

Carnevali, Virginia, Ilaria Siloi, Rosa Di Felice, and Marco Fornari. "Vacancies in graphene: an application of adiabatic quantum optimization." Physical Chemistry Chemical Physics 22, no. 46 (2020): 27332–37. http://dx.doi.org/10.1039/d0cp04037a.

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Interactions that dominate carbon-vacancy interchange were modeled on a quantum annealer. The method exploits the ground state and the excited states to extract the possible arrangements of vacancies in graphene and their relative formation energies.

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39

Deng, Gang-Hua, Yuqin Qian, Tong Zhang, Jian Han, Hanning Chen, and Yi Rao. "Two-dimensional electronic–vibrational sum frequency spectroscopy for interactions of electronic and nuclear motions at interfaces." Proceedings of the National Academy of Sciences 118, no. 34 (2021): e2100608118. http://dx.doi.org/10.1073/pnas.2100608118.

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Interactions of electronic and vibrational degrees of freedom are essential for understanding excited-states relaxation pathways of molecular systems at interfaces and surfaces. Here, we present the development of interface-specific two-dimensional electronic–vibrational sum frequency generation (2D-EVSFG) spectroscopy for electronic–vibrational couplings for excited states at interfaces and surfaces. We demonstrate this 2D-EVSFG technique by investigating photoexcited interface-active (E)-4-((4-(dihexylamino) phenyl)diazinyl)-1-methylpyridin-1- lum (AP3) molecules at the air–water interface a

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40

Sneha, Mahima, Luke Lewis-Borrell, Darya Shchepanovska, Aditi Bhattacherjee, Jasper Tyler, and Andrew J. Orr-Ewing. "Solvent-dependent photochemical dynamics of a phenoxazine-based photoredox catalyst." Zeitschrift für Physikalische Chemie 234, no. 7-9 (2020): 1475–94. http://dx.doi.org/10.1515/zpch-2020-1624.

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AbstractOrganic substitutes for ruthenium and iridium complexes are increasingly finding applications in chemical syntheses involving photoredox catalysis. However, the performance of these organic compounds as electron-transfer photocatalysts depends on their accessible photochemical pathways and excited state lifetimes. Here, the UV-induced dynamics of N-phenyl phenoxazine, chosen as a prototypical N-aryl phenoxazine organic photoredox catalyst, are explored in three solvents, N,N-dimethyl formamide, dichloromethane and toluene, using ultrafast transient absorption spectroscopy. Quantum chem

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41

Tuna, Deniz, You Lu, Axel Koslowski, and Walter Thiel. "Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States." Journal of Chemical Theory and Computation 12, no. 9 (2016): 4400–4422. http://dx.doi.org/10.1021/acs.jctc.6b00403.

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42

Sharma, Sandeep, Takeshi Yanai, George H. Booth, C. J. Umrigar, and Garnet Kin-Lic Chan. "Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer." Journal of Chemical Physics 140, no. 10 (2014): 104112. http://dx.doi.org/10.1063/1.4867383.

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43

Capano, G., T. J. Penfold, M. Chergui, and I. Tavernelli. "Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach." Physical Chemistry Chemical Physics 19, no. 30 (2017): 19590–600. http://dx.doi.org/10.1039/c7cp00436b.

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On-the-fly excited state molecular dynamics is a valuable method for studying non-equilibrium processes in excited states and is beginning to emerge as a mature approach much like its ground state counterparts.

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44

Majerníková, Eva, and Serge Shpyrko. "Quantum chaos, localized states and clustering in excited spectra of Jahn–Teller models." Journal of Molecular Structure 838, no. 1-3 (2007): 32–38. http://dx.doi.org/10.1016/j.molstruc.2007.01.029.

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45

Marian, Christel M. "The Guanine Tautomer Puzzle: Quantum Chemical Investigation of Ground and Excited States." Journal of Physical Chemistry A 111, no. 8 (2007): 1545–53. http://dx.doi.org/10.1021/jp068620v.

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46

Das, Saunak, Johannes Fiedler, Oliver Stauffert, Michael Walter, Stefan Yoshi Buhmann, and Martin Presselt. "Macroscopic quantum electrodynamics and density functional theory approaches to dispersion interactions between fullerenes." Physical Chemistry Chemical Physics 22, no. 40 (2020): 23295–306. http://dx.doi.org/10.1039/d0cp02863k.

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Van der Waals potentials determine supramolecular structures of molecules in ground and long-lived electronically excited states. We investigate how macroscopic quantum electrodynamics can be used to efficiently describe such potentials based on (TD)DFT-derived polarizabilities.

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47

SHALABI, A. S., and Kh M. EID. "THE ROLE OF OXIDATION STATES IN LASER LIGHT GENERATION AND COLOR IMAGE FORMATION (II) AN AB INITIO STUDY OF FA: Hg+ AND FA: Hg++ COLOR CENTERS AT THE LOW COORDINATION (100) AND (110) SURFACES OF AgBr CRYSTAL." Journal of Theoretical and Computational Chemistry 04, no. 03 (2005): 883–905. http://dx.doi.org/10.1142/s0219633605001842.

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The oxidation states of mercury in F A : Hg+ and F A : Hg++ color centers at the low coordination (100) and (110) surfaces of AgBr play important roles in laser light generation and color image formation. Two simultaneous potentials at these surfaces were investigated by using quantum mechanical ab initio methods. Quantum clusters of variable sizes were embedded in the simulated Coulomb fields that closely approximate the Madelung fields of the host surfaces, and ions that were the nearest neighbors to the F A – defect site were allowed to relax to equilibrium. The calculated Stokes shifts sug

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48

Ariyarathna, Isuru R., and Evangelos Miliordos. "Geometric and electronic structure analysis of calcium water complexes with one and two solvation shells." Physical Chemistry Chemical Physics 22, no. 39 (2020): 22426–35. http://dx.doi.org/10.1039/d0cp04309e.

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The stability of calcium water complexes is investigated quantum mechanically. Ground and excited electronic states are studied for hexa-, octa-, and octakaideca-coordinated complexes, where calcium valence electrons move to outer diffuse orbitals.

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49

Northey, T., J. Norell, A. E. A. Fouda, N. A. Besley, M. Odelius, and T. J. Penfold. "Ultrafast nonadiabatic dynamics probed by nitrogen K-edge absorption spectroscopy." Physical Chemistry Chemical Physics 22, no. 5 (2020): 2667–76. http://dx.doi.org/10.1039/c9cp03019k.

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Quantum dynamics simulations are used to simulate the ultrafast X-ray Absorption Near-Edge Structure (XANES) spectra of photoexcited pyrazine including two strongly coupled electronically excited states and four normal mode degrees of freedom.

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50

ZHANG, HONG, and SEAN C. SMITH. "MODEL REAL-TIME QUANTUM DYNAMICAL SIMULATIONS OF PROTON TRANSFER IN THE GREEN FLUORESCENT PROTEIN (GFP)." Journal of Theoretical and Computational Chemistry 06, no. 04 (2007): 789–802. http://dx.doi.org/10.1142/s0219633607003301.

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In this paper, we present the results from model real-time quantum dynamical calculations of the proton transfer in green fluorescent protein (GFP) regarding four electronic states (labeled A, A*, I, I*). A coupled-states quantum wavepacket method has been used, which involves split-operator and fast FFT algorithms. The model potential energy surfaces are based upon data derived from experimental results with some modifications. Several important processes in GFP have been simulated, which include the photo-absorption and proton transfer in the excited state, the isotope effect and the recurre

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