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Posts by Collection
portfolio
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publications
1) Molecular interpretation of Trouton’s and Hildebrand’s rules for the entropy of vaporization of a liquid
J. A. Green, S. J. Irudayam, & R. H. Henchman, "Molecular interpretation of Trouton’s and Hildebrand’s rules for the entropy of vaporization of a liquid", J. Chem. Therm., 2011, 43, 868
2) Molecular binding in post Kohn–Sham orbital free DFT
A. Borgoo, J. A. Green, & D. J. Tozer, "Molecular Binding in Post-Kohn–Sham Orbital-Free DFT ", J. Chem. Theory Comput., 2014, 10, 5338
3) Benchmark calculation for tunnelling through a multidimensional asymmetric double well potential
J. A. Green & D. V. Shalashilin, "Benchmark calculation for tunnelling through a multidimensional asymmetric double well potential", Chem. Phys. Lett., 2015, 641, 173
4) A two-layer approach to the coupled coherent states method
J. A. Green, A. Grigolo, M. Ronto, & D. V. Shalashilin, "A two-layer approach to the coupled coherent states method", J. Chem. Phys., 2016, 144, 024111
5) Ultrafast photodissociation dynamics of 2-ethylpyrrole: adding insight to experiment with ab initio multiple cloning
J. A. Green, D. V. Makhov, N. C. Cole-Filipiak, C. Symonds, V. G. Stavros, & D. V. Shalashilin, "Ultrafast photodissociation dynamics of 2-ethylpyrrole: adding insight to experiment with ab initio multiple cloning", Phys. Chem. Chem. Phys., 2019, 21, 3832
6) Ultrafast photodissociation dynamics of pyrazole, imidazole and their deuterated derivatives using ab initio multiple cloning
C. Symonds, D. V. Makhov, N. C. Cole-Filipiak, J. A. Green, V. G. Stavros, & D. V. Shalashilin, "Ultrafast photodissociation dynamics of pyrazole, imidazole and their deuterated derivatives using ab initio multiple cloning", Phys. Chem. Chem. Phys., 2019, 21, 9987
7) Simulation of the quantum dynamics of indistinguishable bosons with the method of coupled coherent states
J. A. Green & D. V. Shalashilin, "Simulation of the quantum dynamics of indistinguishable bosons with the method of coupled coherent states", Phys. Rev. A, 2019, 100, 013607
8) Vibrations of the guanine–cytosine pair in chloroform: an anharmonic computational study
J. A. Green & R. Improta, "Vibrations of the guanine–cytosine pair in chloroform: an anharmonic computational study", Phys. Chem. Chem. Phys., 2020, 22, 5509
9) Excitonic model for strongly coupled multichromophoric systems: the electronic circular dichroism spectra of guanine quadruplexes as test cases
J. A. Green, H. Asha, F. Santoro, & R. Improta, "Excitonic model for strongly coupled multichromophoric systems: the electronic circular dichroism spectra of guanine quadruplexes as test cases", J. Chem. Theory. Comput., 2021, 17, 405
10) Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives
F. Santoro, J. A. Green, L. Martinez-Fernandez, J. Cerezo, & R. Improta, "Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives", Phys. Chem. Chem. Phys., 2021, 23, 8181
11) Nonadiabatic absorption spectra and ultrafast dynamics of DNA and RNA photoexcited nucleobases
J. A. Green, M. Yaghoubi Jouybari, D. Aranda, R. Improta, & F. Santoro, "Nonadiabatic absorption spectra and ultrafast dynamics of DNA and RNA photoexcited nucleobases", Molecules, 2021, 26, 1743
12) Fragment diabatization linear vibronic coupling model for quantum dynamics of multichromophoric systems: population of the charge-transfer state in the photoexcited guanine–cytosine pair
J. A. Green, M. Yaghoubi Jouybari, H. Asha, F. Santoro, & R. Improta, "Fragment diabatization linear vibronic coupling model for quantum dynamics of multichromophoric systems: population of the charge-transfer state in the photoexcited guanine–cytosine pair", J. Chem. Theory. Comput., 2021, 17, 4660
13) Electronic circular dichroism spectra of DNA quadruple helices studied by molecular dynamics simulations and excitonic calculations including charge transfer states
H. Asha, J. A. Green, L. Martinez-Fernandez, L. Esposito, & R. Improta, "Electronic circular dichroism spectra of DNA quadruple helices studied by molecular dynamics simulations and excitonic calculations including charge transfer states", Molecules, 2021, 26, 4789
14) The ultrafast quantum dynamics of photoexcited adenine-thymine basepair investigated with a fragment-based diabatisation and a linear vibronic coupling model
M. Yaghoubi Jouybari, J. A. Green, R. Improta, & F. Santoro, "The ultrafast quantum dynamics of photoexcited adenine-thymine basepair investigated with a fragment-based diabatisation and a linear vibronic coupling model", J. Phys. Chem. A, 2021, 125, 8912
15) How the interplay among conformational disorder, solvation, local, and charge-transfer excitations affects the absorption spectrum and photoinduced dynamics of perylene diimide dimers: A molecular dynamics/quantum vibronic approach.
A. Segalina, D. Aranda, J. A. Green, V. Cristino, S. Caramori, G. Prampolini, M. Pastore, & F. Santoro, "How the interplay among conformational disorder, solvation, local, and charge-transfer excitations affects the absorption spectrum and photoinduced dynamics of perylene diimide dimers: A molecular dynamics/quantum vibronic approach.", J. Chem. Theory Comput., 2022, 18, 3718
16) Solvent effects on ultrafast charge transfer population: insights from the quantum dynamics of guanine-cytosine in chloroform
J. A. Green, S. Gomez, G. A. Worth, F. Santoro, & R. Improta, "Solvent effects on ultrafast charge transfer population: insights from the quantum dynamics of guanine-cytosine in chloroform", Chem. Eur. J., 2022, 57, e202201731
17) Effect of the thermal fluctuations of the photophysics of GC and CG DNA steps: A computational dynamical study
H. Asha, J. A. Green, L. Esposito, L. Martinez-Fernandez, F. Santoro, & R. Improta, "Effect of the thermal fluctuations of the photophysics of GC and CG DNA steps: A computational dynamical study", J. Phys. Chem. B, 2022, 126, 10608
18) Computing the electronic circular dichroism spectrum of DNA quadruple helices of different topology: A critical test for a generalized excitonic model based on a fragment diabatization
H. Asha, J. A. Green, L. Esposito, F. Santoro, \& R. Improta, "Computing the electronic circular dichroism spectrum of DNA quadruple helices of different topology: A critical test for a generalized excitonic model based on a fragment diabatization", Chirality, 2023, 35, 298
talks
Talk 1 on Relevant Topic in Your Field
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Conference Proceeding talk 3 on Relevant Topic in Your Field
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teaching
Teaching experience 1
Undergraduate course, University 1, Department, 2014
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Teaching experience 2
Workshop, University 1, Department, 2015
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