report.bib

% these are not in cite order! (sorry.)

@article{femtochemistry,
author = {A. H. Zewail},
title = {{Laser Femtochemistry}},
journal = {Science},
volume = {242},
number = {4886},
pages = {1645--1653},
year = {1988},
doi = {10.1126/science.242.4886.1645}
}

% would use misc but publisher/address don't appear
@book{quantics,
author = {G. A. Worth and H.-D. Meyer and K. Giri and G. W. Richings and M. H. Beck and A. J{\"a}ckle and others},
title = {{The Quantics Package}},
year = {2023},
publisher = {University College London},
address = {London},
url = {https://gitlab.com/quantics/quantics/},
}

@article{risegui,
author = {Edwards, A. D. N.},
title = {The rise of the graphical user interface},
journal = {Information Technology and Disabilities E-Journal},
volume = {2},
number = {4},
pages = {3},
year = {1995},
url = {http://itd.athenpro.org/volume2/number4/article3.html}
}

@book{pyqt,
title = {{Create GUI Applications with Python \& Qt5}},
publisher = {Independently published},
edition = {5th},
author = {Fitzpatrick, M.},
url = {https://www.pythonguis.com/pyqt5-book/},
year = {2022},
isbn = {9798831846126}
}


@book{git,
author = {Chacon, S. and Straub, B.},
title = {{Pro Git}},
edition = {2nd},
year = {2014},
publisher = {Apress},
address = {New York},
url = {https://git-scm.com/book/en/v2},
isbn = {9781484200773}
}

@article{molquandym,
title = {{Quantum molecular dynamics: propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree method}},
journal = {Theoretical Chemistry Accounts},
volume = {109},
number = {5},
pages = {251--267},
year = {2003},
doi = {10.1007/s00214-003-0439-1},
author = {H.-D. Meyer and G. A. Worth}
}

@article{quanticsreview,
title = {{Quantics: A general purpose package for quantum molecular dynamics simulations}},
journal = {Computer Physics Communications},
volume = {248},
pages = {107040},
year = {2020},
doi = {10.1016/j.cpc.2019.107040},
author = {G. A. Worth}
}

@article{mctdh,
title = {{The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets}},
journal = {Physics Reports},
volume = {324},
number = {1},
pages = {1--105},
year = {2000},
doi = {10.1016/S0370-1573(99)00047-2},
author = {M. H. Beck and A. J{\"a}ckle and G. A. Worth and H.-D. Meyer}
}

@article{butatrienesim,
author = {Cattarius, Chr. and Worth, G. A. and Meyer, H.-D. and Cederbaum, L. S.},
title = {{All mode dynamics at the conical intersection of an octa-atomic molecule: Multi-configuration time-dependent Hartree (MCTDH) investigation on the butatriene cation}},
journal = {The Journal of Chemical Physics},
volume = {115},
number = {5},
pages = {2088--2100},
year = {2001},
doi = {10.1063/1.1384872}
}

@article{butatrieneexp,
title = {{The photoelectron spectrum of butatriene}},
journal = {Chemical Physics},
volume = {4},
number = {1},
pages = {107--119},
year = {1974},
doi = {10.1016/0301-0104(74)80051-0},
author = {F. Brogli and E. Heilbronner and E. Kloster-Jensen and A. Schmelzer and A. S. Manocha and J. A. Pople and L. Radom}
}

@article{diracfrenkel,
title = {{On the Dirac–Frenkel/McLachlan variational principle}},
journal = {Chemical Physics Letters},
volume = {319},
number = {5},
pages = {674--678},
year = {2000},
doi = {10.1016/S0009-2614(00)00200-1},
author = {A. Raab}
}

@book{introquantum,
title = {{Physical chemistry: A molecular approach}},
author = {D. A. McQuarrie and J. D. Simon},
year = {1997},
publisher = {University Science Books},
address = {New York},
isbn = {9780935702996},
url = {https://uscibooks.aip.org/books/physical-chemistry-a-molecular-approach/}
}

@article{wavepacket,
title = {{Time-dependent approach to semiclassical dynamics}},
author = {E. J. Heller},
journal = {The Journal of Chemical Physics},
volume = {62},
number = {4},
pages = {1544--1555},
year = {1975},
doi = {10.1063/1.430620}
}

@book{multiquantdyn,
author = {H.-D. Meyer and F. Gatti and G. A. Worth},
publisher = {John Wiley \& Sons},
address = {Weinheim},
isbn = {9783527627400},
title = {{Multidimensional Quantum Dynamics}},
doi = {10.1002/9783527627400},
year = {2009}
}

@book{quandymchem,
title = {{Applications of Quantum Dynamics in Chemistry}},
author = {F. Gatti and B. Lasorne and H.-D. Meyer and A. Nauts},
volume = {98},
series = {Lecture Notes in Chemistry},
year = {2017},
publisher = {Springer},
address = {Cham},
isbn = {9783319539218},
doi = {10.1007/978-3-319-53923-2}
}

@article{studying,
author = {H.-D. Meyer},
title = {{Studying molecular quantum dynamics with the multiconfiguration time-dependent Hartree method}},
journal = {WIREs Computational Molecular Science},
volume = {2},
number = {2},
pages = {351--374},
doi = {10.1002/wcms.87},
year = {2012}
}

@article{mysteryband,
title = {{Strong vibronic coupling effects in ionization spectra: The ``mystery band'' of butatriene}},
journal = {Chemical Physics},
volume = {26},
number = {2},
pages = {169-177},
year = {1977},
issn = {0301-0104},
doi = {10.1016/0301-0104(77)87041-9},
author = {L.S. Cederbaum and W. Domcke and H. K{\"o}ppel and W. {Von Niessen}}
}

@article{tdh,
author = {A. D. McLachlan},
title = {{A variational solution of the time-dependent Schr{\"o}dinger equation}},
journal = {Molecular Physics},
volume = {8},
number = {1},
pages = {39--44},
year = {1964},
publisher = {Taylor & Francis},
doi = {10.1080/00268976400100041}
}

@article{tdh2,
title = {{Simplified time-dependent self-consistent field approximation for intramolecular dynamics}},
journal = {Chemical Physics Letters},
volume = {91},
number = {3},
pages = {173--177},
year = {1982},
doi = {10.1016/0009-2614(82)83635-X},
author = {R. B. Gerber and M. A. Ratner and V. Buch},
}

@article{tdhapp,
title = {{Quantum dynamics of large polyatomic systems using a classically based separable potential method}},
author = {P. Jungwirth and R. B. Gerber},
journal = {The Journal of Chemical Physics},
volume = {102},
number = {15},
pages = {6046--6056},
year = {1995},
publisher = {American Institute of Physics},
doi = {10.1063/1.469339}
}

@article{tdhapp2,
title = {{Multiconfiguration time-dependent self-consistent field approximation for curve crossing in presence of a bath. A fast fourier transform study}},
journal = {Chemical Physics Letters},
volume = {153},
number = {6},
pages = {483--489},
year = {1988},
doi = {10.1016/0009-2614(88)85247-3},
author = {Z. Kotler and A. Nitzan and R. Kosloff}
}

@article{mctdh1990,
title = {{The multi-configurational time-dependent Hartree approach}},
journal = {Chemical Physics Letters},
volume = {165},
number = {1},
pages = {73--78},
year = {1990},
doi = {10.1016/0009-2614(90)87014-I},
author = {H.-D. Meyer and U. Manthe and L. S. Cederbaum}
}

@article{densmat,
title = {{A multiconfiguration time-dependent Hartree approximation based on natural single-particle states}},
author = {Jansen, A. P. J.},
journal = {The Journal of chemical physics},
volume = {99},
number = {5},
pages = {4055-4063},
year = {1993},
doi = {10.1063/1.466101}
}

@article{cmf,
title = {{An efficient and robust integration scheme for the equations of motion of the multiconfiguration time-dependent Hartree (MCTDH) method}},
author = {M. H. Beck and H.-D. Meyer},
journal = {Zeitschrift f{\"u}r Physik D Atoms, Molecules and Clusters},
volume = {42},
pages = {113--129},
year = {1997},
doi = {10.1007/s004600050342}
}

@article{nocl,
title = {{Wave-packet dynamics within the multiconfiguration Hartree framework: General aspects and application to NOCl}},
author = {U. Manthe and H.-D. Meyer and L. S. Cederbaum},
journal = {The Journal of chemical physics},
volume = {97},
number = {5},
pages = {3199--3213},
year = {1992},
doi = {10.1063/1.463007}
}

@article{no2,
title = {{Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO${}_2$}},
author = {U. Manthe and H.-D. Meyer and L. S. Cederbaum},
journal = {The Journal of chemical physics},
volume = {97},
number = {12},
pages = {9062--9071},
year = {1992},
doi = {10.1063/1.463332}
}

@article{h2lif,
title = {{Convergence study of multi-configuration time-dependent Hartree simulations: H${}_2$ scattering from LiF (001)}},
author = {A. Capellini and A. P. J. Jansen},
journal = {The Journal of chemical physics},
volume = {104},
number = {9},
pages = {3366--3372},
year = {1996},
doi = {10.1063/1.471040}
}

@article{hh2,
title = {{Reactive scattering using the multiconfiguration time-dependent Hartree approximation: General aspects and application to the collinear $\mathrm{H}+\mathrm{H}_2 \longrightarrow \mathrm{H}_2 + \mathrm{H}$ reaction}},
author = {A. J{\"a}ckle and H.-D. Meyer},
journal = {The Journal of chemical physics},
volume = {102},
number = {14},
pages = {5605--5615},
year = {1995},
doi = {10.1063/1.469292}
}

@article{pyrazine,
title = {{The effect of a model environment on the S${}_2$ absorption spectrum of pyrazine: A wave packet study treating all 24 vibrational modes}},
author = {G. A. Worth and H.-D. Meyer and L. S. Cederbaum},
journal = {The Journal of chemical physics},
volume = {105},
number = {11},
pages = {4412--4426},
year = {1996},
doi = {10.1063/1.472327}
}

@article{ml1,
author = {H. Wang and M. Thoss},
title = {{Multilayer formulation of the multiconfiguration time-dependent Hartree theory}},
journal = {The Journal of Chemical Physics},
volume = {119},
number = {3},
pages = {1289--1299},
year = {2003},
doi = {10.1063/1.1580111},
}

@article{ml2,
author = {O. Vendrell and H.-D. Meyer},
title = {{Multilayer multiconfiguration time-dependent Hartree method: Implementation and applications to a Henon–Heiles Hamiltonian and to pyrazine}},
journal = {The Journal of Chemical Physics},
volume = {134},
number = {4},
pages = {044135},
year = {2011},
doi = {10.1063/1.3535541},
}

@article{mleom,
author = {U. Manthe},
title = {{A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces}},
journal = {The Journal of Chemical Physics},
volume = {128},
number = {16},
pages = {164116},
year = {2008},
doi = {10.1063/1.2902982},
}

@article{spinboson1,
author = {H. Wang and M. Thoss},
title = {{From coherent motion to localization: dynamics of the spin-boson model at zero temperature}},
journal = {New Journal of Physics},
year = {2008},
volume = {10},
number = {11},
pages = {115005},
doi = {10.1088/1367-2630/10/11/115005}
}

@article{spinboson2,
author = {H. Wang and M. Thoss},
title = {{From coherent motion to localization: II. Dynamics of the spin-boson model with sub-Ohmic spectral density at zero temperature}},
journal = {Chemical Physics},
volume = {370},
number = {1},
pages = {78--86},
year = {2010},
doi = {10.1016/j.chemphys.2010.02.027},
}

@article{electrontransfer,
author = {R. Borrelli and M. Thoss and H. Wang and W. Domcke},
title = {{Quantum dynamics of electron-transfer reactions: photoinduced intermolecular electron transfer in a porphyrin–quinone complex}},
journal = {Molecular Physics},
volume = {110},
number = {9--10},
pages = {751--763},
year = {2012},
doi = {10.1080/00268976.2012.676211}
}

@article{semiconductors,
author = {I. Kondov and M. {\v C}{\'i}{\v z}ek and C. Benesch and H. Wang and M. Thoss},
title = {{Quantum Dynamics of Photoinduced Electron-Transfer Reactions in Dye−Semiconductor Systems: First-Principles Description and Application to Coumarin 343−TiO${}_2$}},
journal = {The Journal of Physical Chemistry C},
volume = {111},
number = {32},
pages = {11970--11981},
year = {2007},
doi = {10.1021/jp072217m},
}

@article{ddvmcgimproved,
author = {G. Christopoulou and A. Freibert and G. A. Worth},
title = {{Improved algorithm for the direct dynamics variational multi-configurational Gaussian method}},
journal = {The Journal of Chemical Physics},
volume = {154},
number = {12},
pages = {124127},
year = {2021},
doi = {10.1063/5.0043720},
}

@Article{directdynamics,
author = {Worth, G. A. and Robb, M. A. and Burghardt, I.},
title = {{A novel algorithm for non-adiabatic direct dynamics using variational Gaussian wavepackets}},
journal = {Faraday Discussions},
year = {2004},
volume = {127},
issue = {0},
pages = {307--323},
publisher = {The Royal Society of Chemistry},
doi = {10.1039/B314253A},
}


@article{gmctdh,
author = {Burghardt, I. and Meyer, H.-D. and Cederbaum, L. S.},
title = {{Approaches to the approximate treatment of complex molecular systems by the multiconfiguration time-dependent Hartree method}},
journal = {The Journal of Chemical Physics},
volume = {111},
number = {7},
pages = {2927--2939},
year = {1999},
doi = {10.1063/1.479574}
}

@article{vmcgeom,
author = {G. W. Richings and I. Polyak and K. E. Spinlove and G. A. Worth and I. Burghardt and B. Lasorne},
title = {{Quantum dynamics simulations using Gaussian wavepackets: the vMCG method}},
journal = {International Reviews in Physical Chemistry},
volume = {34},
number = {2},
pages = {269--308},
year = {2015},
doi = {10.1080/0144235X.2015.1051354}
}

@article{diabat,
author = {Richings, G. W. and Worth, G. A.},
title = {{A Practical Diabatisation Scheme for Use with the Direct-Dynamics Variational Multi-Configuration Gaussian Method}},
journal = {The Journal of Physical Chemistry A},
volume = {119},
number = {50},
pages = {12457--12470},
year = {2015},
doi = {10.1021/acs.jpca.5b07921}
}

@article{diabat2,
title = {{Multi-state non-adiabatic direct-dynamics on propagated diabatic potential energy surfaces}},
journal = {Chemical Physics Letters},
volume = {683},
pages = {606--612},
year = {2017},
doi = {10.1016/j.cplett.2017.03.032},
author = {Richings, G. W. and Worth, G. A.}
}

@book{beyond,
title = {{Beyond Born-Oppenheimer: Electronic Nonadiabatic Coupling Terms and Conical Intersections}},
author = {Baer, M.},
isbn = {9780471780076},
year = {2006},
publisher = {John Wiley \& Sons},
address = {Hoboken},
doi = {10.1002/0471780081}
}

@inproceedings{api,
author = {I. W. Cotton and F. S. Greatorex},
title = {{Data Structures and Techniques for Remote Computer Graphics}},
year = {1968},
isbn = {9781450378994},
publisher = {Association for Computing Machinery},
address = {New York},
doi = {10.1145/1476589.1476661},
booktitle = {Proceedings of the December 9-11, 1968, Fall Joint Computer Conference, Part I},
pages = {533–544},
numpages = {12},
location = {San Francisco, California},
series = {AFIPS '68 (Fall, part I)}
}

@book{uid,
title = {User Interface Design and Evaluation},
author = {Stone, D. and Jarrett, C. and Woodroffe, M. and Minocha, S.},
isbn = {9780080520322},
year = {2005},
publisher = {Elsevier Science},
address = {Amsterdam},
url = {https://oro.open.ac.uk/21270/}
}

@book{iso,
author = {{ISO 9241-11:2018}},
year = {2018},
title = {Ergonomics of human-system interaction},
address = {Vernier},
publisher = {International Organization for Standardization},
url = {https://www.iso.org/standard/63500.html},
}

@inproceedings{heuristics,
author = {Nielsen, J.},
title = {Enhancing the Explanatory Power of Usability Heuristics},
year = {1994},
isbn = {0897916506},
publisher = {Association for Computing Machinery},
address = {New York},
doi = {10.1145/191666.191729},
booktitle = {Proceedings of the SIGCHI Conference on Human Factors in Computing Systems},
pages = {152--158},
location = {Boston, Massachusetts, USA},
series = {CHI '94}
}

@article{oop,
author = {Wegner, P.},
title = {{Concepts and Paradigms of Object-Oriented Programming}},
year = {1990},
address = {New York},
volume = {1},
number = {1},
doi = {10.1145/382192.383004},
journal = {Association for Computing Machinery SIGPLAN OOPS Messenger},
pages = {7--87},
}

@book{srp,
title = {{Agile Software Development: Principles, Patterns, and Practices}},
edition = {{Pearson} New International},
author = {Martin, R. C.},
isbn = {9781292025940},
year = {2014},
publisher = {Pearson Education},
address = {Harlow}
}

@misc{pep8,
title = {{PEP8 -- Style Guide for Python Code}},
author = {G. van Rossum and B. Warsaw and N. Coghlan},
year = {2013},
url = {https://peps.python.org/pep-0008}
}

@article{numpy,
author = {Harris, C. R. and Millman, K. J. and van der Walt, S. J. and Gommers, R. and Virtanen, P. and Cournapeau, D. and others},
title = {{Array programming with NumPy}},
journal = {Nature},
year = {2020},
volume = {585},
pages = {357--362},
doi = {10.1038/s41586-020-2649-2}
}

@misc{eafp,
title = {{Idiomatic Python: EAFP versus LBYL}},
author = {B. Cannon},
year = {2016},
url = {https://devblogs.microsoft.com/python/idiomatic-python-eafp-versus-lbyl/}
}

@article{auto,
title = {{The calculation of autocorrelation functions for spectroscopy}},
journal = {Chemical Physics Letters},
volume = {189},
number = {1},
pages = {76--78},
year = {1992},
doi = {10.1016/0009-2614(92)85155-4},
author = {V. Engel},
}

@book{autospec,
title = {{Photodissociation dynamics: Spectroscopy and Fragmentation of Small Polyatomic Molecules}},
author = {Schinke, R.},
year = {1993},
publisher = {Cambridge University Press},
address = {Cambridge},
isbn = {9780511586453},
doi = {10.1017/CBO9780511586453}
}

@book{testing,
title = {{Introduction to software testing}},
author = {Ammann, P. and Offutt, J.},
year = {2016},
publisher={Cambridge University Press},
address = {Cambridge},
edition = {2nd},
isbn = {9781107172012},
doi = {10.1017/9781316771273}
}

@book{usability,
title = {A Practical Guide to Usability Testing},
author = {Dumas, J. S. and Redish, J.},
isbn = {9781841500201},
url = {https://books.google.co.uk/books?id=4lge5k_F9EwC},
year = {1999},
publisher = {Intellect Books},
address = {Exeter}
}

@article{likert,
title = {{A technique for the measurement of attitudes}},
author = {Likert, R.},
journal = {Archives of Psychology},
year = {1932},
volume = {22},
number = {140},
pages = {55},
url = {https://psycnet.apa.org/record/1933-01885-001}
}

@incollection{sus,
author = {Brooke, J.},
year = {1996},
pages = {189--194},
title = {{SUS: A quick and dirty usability scale}},
chapter = {21},
booktitle = {Usability Evaluation in Industry},
publisher = {Taylor \& Francis},
address = {London},
url = {https://www.researchgate.net/publication/228593520}
}