Challenges for large scale simulation: General discussion

Jan Gerit Brandenburg; Kieron Burke; Bartolomeo Civalleri; Daniel J. Cole; Gábor Csányi; Grégoire David; Nikitas I. Gidopoulos; Duncan Gowland; Trygve Helgaker; Michael F. Herbst; Ben Hourahine; Tom J.P. Irons; Christoph R. Jacob; Pierre François Loos; Nisha Mehta; Manasi R. Mulay; Johannes Neugebauer; Katarzyna Pernal; Aurora Pribram-Jones; Pina Romaniello; Matthew R. Ryder; Andreas Savin; Dumitru Sirbu; Chris Kriton Skylaris; Donald G. Truhlar; Jack Wetherell; Weitao Yang

doi:10.1039/D0FD90024A

Challenges for large scale simulation: General discussion

Jan Gerit Brandenburg
, Kieron Burke
, Bartolomeo Civalleri
, Daniel J. Cole
, Gábor Csányi
, Grégoire David
, Nikitas I. Gidopoulos
, Duncan Gowland
, Trygve Helgaker
, Michael F. Herbst
, Ben Hourahine
, Tom J.P. Irons
, Christoph R. Jacob
, Pierre François Loos
, Nisha Mehta
, Manasi R. Mulay
, Johannes Neugebauer
, Katarzyna Pernal
, Aurora Pribram-Jones
, Pina Romaniello

Matthew R. Ryder, Andreas Savin, Dumitru Sirbu, Chris Kriton Skylaris, Donald G. Truhlar, Jack Wetherell, Weitao Yang

Chemical Spectroscopy

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Original language	English
Pages (from-to)	309-332
Number of pages	24
Journal	Faraday Discussions
Volume	224
DOIs	https://doi.org/10.1039/D0FD90024A
State	Published - Dec 1 2020

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Brandenburg, J. G., Burke, K., Civalleri, B., Cole, D. J., Csányi, G., David, G., Gidopoulos, N. I., Gowland, D., Helgaker, T., Herbst, M. F., Hourahine, B., Irons, T. J. P., Jacob, C. R., Loos, P. F., Mehta, N., Mulay, M. R., Neugebauer, J., Pernal, K., Pribram-Jones, A., ... Yang, W. (2020). Challenges for large scale simulation: General discussion. Faraday Discussions, 224, 309-332. https://doi.org/10.1039/D0FD90024A

@article{293449d4f7c1427b913640bcae212b81,

title = "Challenges for large scale simulation: General discussion",

author = "Brandenburg, \{Jan Gerit\} and Kieron Burke and Bartolomeo Civalleri and Cole, \{Daniel J.\} and G{\'a}bor Cs{\'a}nyi and Gr{\'e}goire David and Gidopoulos, \{Nikitas I.\} and Duncan Gowland and Trygve Helgaker and Herbst, \{Michael F.\} and Ben Hourahine and Irons, \{Tom J.P.\} and Jacob, \{Christoph R.\} and Loos, \{Pierre Fran{\c c}ois\} and Nisha Mehta and Mulay, \{Manasi R.\} and Johannes Neugebauer and Katarzyna Pernal and Aurora Pribram-Jones and Pina Romaniello and Ryder, \{Matthew R.\} and Andreas Savin and Dumitru Sirbu and Skylaris, \{Chris Kriton\} and Truhlar, \{Donald G.\} and Jack Wetherell and Weitao Yang",

year = "2020",

month = dec,

day = "1",

doi = "10.1039/D0FD90024A",

language = "English",

volume = "224",

pages = "309--332",

journal = "Faraday Discussions",

issn = "1359-6640",

publisher = "Royal Society of Chemistry",

}

Brandenburg, JG, Burke, K, Civalleri, B, Cole, DJ, Csányi, G, David, G, Gidopoulos, NI, Gowland, D, Helgaker, T, Herbst, MF, Hourahine, B, Irons, TJP, Jacob, CR, Loos, PF, Mehta, N, Mulay, MR, Neugebauer, J, Pernal, K, Pribram-Jones, A, Romaniello, P, Ryder, MR, Savin, A, Sirbu, D, Skylaris, CK, Truhlar, DG, Wetherell, J & Yang, W 2020, 'Challenges for large scale simulation: General discussion', Faraday Discussions, vol. 224, pp. 309-332. https://doi.org/10.1039/D0FD90024A

TY - JOUR

T1 - Challenges for large scale simulation

T2 - General discussion

AU - Brandenburg, Jan Gerit

AU - Burke, Kieron

AU - Civalleri, Bartolomeo

AU - Cole, Daniel J.

AU - Csányi, Gábor

AU - David, Grégoire

AU - Gidopoulos, Nikitas I.

AU - Gowland, Duncan

AU - Helgaker, Trygve

AU - Herbst, Michael F.

AU - Hourahine, Ben

AU - Irons, Tom J.P.

AU - Jacob, Christoph R.

AU - Loos, Pierre François

AU - Mehta, Nisha

AU - Mulay, Manasi R.

AU - Neugebauer, Johannes

AU - Pernal, Katarzyna

AU - Pribram-Jones, Aurora

AU - Romaniello, Pina

AU - Ryder, Matthew R.

AU - Savin, Andreas

AU - Sirbu, Dumitru

AU - Skylaris, Chris Kriton

AU - Truhlar, Donald G.

AU - Wetherell, Jack

AU - Yang, Weitao

PY - 2020/12/1

Y1 - 2020/12/1

UR - https://www.scopus.com/pages/publications/85097956012

U2 - 10.1039/D0FD90024A

DO - 10.1039/D0FD90024A

M3 - Article

C2 - 33227116

AN - SCOPUS:85097956012

SN - 1359-6640

VL - 224

SP - 309

EP - 332

JO - Faraday Discussions

JF - Faraday Discussions

ER -

Challenges for large scale simulation: General discussion

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