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Citations to this article as recorded by CrossRef and RSC Journals (387 citations).

Chandler Greenwell, Jessica L. McKinley, Peiyu Zhang, Qun Zeng, Guangxu Sun, Bochen Li, Shuhao Wen and Gregory J. O. Beran
Chem. Sci., 2020, 11, 2200
DOI: 10.1039/C9SC05689K

Martin Kaltenegger, Sebastian Hofer, Roland Resel, Oliver Werzer, Hans Riegler, Josef Simbrunner, Christian Winkler, Yves Geerts and Jie Liu
CrystEngComm, 2022, 24, 4921
DOI: 10.1039/D2CE00479H

Hannah E. Kerr, Helen E. Mason, Hazel A. Sparkes and Paul Hodgkinson
CrystEngComm, 2016, 18, 6700
DOI: 10.1039/C6CE01453D

Alessandro Landi and Daniele Padula
J. Mater. Chem. A, 2021, 9, 24849
DOI: 10.1039/D1TA05664F

R. Alex Mayo, David J. Sullivan, Travis A. P. Fillion, Stefan W. Kycia, Dmitriy V. Soldatov and Kathryn E. Preuss
Chem. Commun., 2017, 53, 3964
DOI: 10.1039/C7CC00907K

Gregory J. O. Beran
CrystEngComm, 2019, 21, 758
DOI: 10.1039/C8CE01985A

Keith T. Butler, Aron Walsh, Anthony K. Cheetham and Gregor Kieslich
Chem. Sci., 2016, 7, 6316
DOI: 10.1039/C6SC02199A

Stanzin Chuskit, Sunil Kumar and Dinabandhu Das
CrystEngComm, 2025, 27, 3247
DOI: 10.1039/D5CE00242G

Boris A. Zakharov, Adam A. L. Michalchuk, Carole A. Morrison and Elena V. Boldyreva
Phys. Chem. Chem. Phys., 2018, 20, 8523
DOI: 10.1039/C7CP08609A

Tomas Kamencek and Egbert Zojer
J. Mater. Chem. C, 2022, 10, 2532
DOI: 10.1039/D1TC04708F

Melissa Tan, Alexander G. Shtukenberg, Shengcai Zhu, Wenqian Xu, Eric Dooryhee, Shane M. Nichols, Michael D. Ward, Bart Kahr and Qiang Zhu
Faraday Discuss., 2018, 211, 477
DOI: 10.1039/C8FD00039E

Aurora J. Cruz-Cabeza, Sarah E. Wright and Alessia Bacchi
Chem. Commun., 2020, 56, 5127
DOI: 10.1039/D0CC01050B

Tatiana V. Timofeeva, Victoria Sena, Boris B. Averkiev, Shabari N. Bejagam, Muhammad Usman and Arcadius V. Krivoshein
CrystEngComm, 2019, 21, 6819
DOI: 10.1039/C9CE01100E

Doris E. Braun, Martin Lampl, Klaus Wurst, Volker Kahlenberg, Ulrich J. Griesser and Herwig Schottenberger
CrystEngComm, 2018, 20, 7826
DOI: 10.1039/C8CE01565A

Aurora J. Cruz-Cabeza, Susan M. Reutzel-Edens and Joel Bernstein
Chem. Soc. Rev., 2015, 44, 8619
DOI: 10.1039/C5CS00227C

Mauro Causà and Roberto Centore
CrystEngComm, 2017, 19, 1320
DOI: 10.1039/C7CE00075H

Chandler Greenwell and Gregory J. O. Beran
J. Mater. Chem. C, 2021, 9, 2848
DOI: 10.1039/D0TC05463A

Marta K. Dudek, Piotr Paluch, Justyna Śniechowska, Karol P. Nartowski, Graeme M. Day and Marek J. Potrzebowski
CrystEngComm, 2020, 22, 4969
DOI: 10.1039/D0CE00452A

Carl H. Fleischer, Sean T. Holmes, Kirill Levin, Stanislav L. Veinberg and Robert W. Schurko
Faraday Discuss., 2025, 255, 88
DOI: 10.1039/D4FD00089G

Dong A. Kang, Navaporn Suphavilai, Amro M. O. Mohamed, Ioannis G. Economou, Manish Shetty, Jinsoo Kim and Hae-Kwon Jeong
J. Mater. Chem. A, 2025, 13, 18892
DOI: 10.1039/D5TA01729G

Isaac J. Sugden, Nicholas F. Francia, Torsten Jensen, Claire S. Adjiman and Matteo Salvalaglio
CrystEngComm, 2022, 24, 6830
DOI: 10.1039/D2CE00942K

Josh E. Campbell, Jack Yang and Graeme M. Day
J. Mater. Chem. C, 2017, 5, 7574
DOI: 10.1039/C7TC02553J

Gregory J. O. Beran
Chem. Sci., 2023, 14, 13290
DOI: 10.1039/D3SC03903J

Jonas Nyman, Orla Sheehan Pundyke and Graeme M. Day
Phys. Chem. Chem. Phys., 2016, 18, 15828
DOI: 10.1039/C6CP02261H

Kevin Linberg, Philipp C. Sander, Franziska Emmerling and Adam A. L. Michalchuk
RSC Mechanochem., 2024, 1, 43
DOI: 10.1039/D3MR00019B

Peng Cui, David P. McMahon, Peter R. Spackman, Ben M. Alston, Marc A. Little, Graeme M. Day and Andrew I. Cooper
Chem. Sci., 2019, 10, 9988
DOI: 10.1039/C9SC02832C

Beth Rice, Luc M. LeBlanc, Alberto Otero-de-la-Roza, Matthew J. Fuchter, Erin R. Johnson, Jenny Nelson and Kim E. Jelfs
Nanoscale, 2018, 10, 1865
DOI: 10.1039/C7NR08890F

Farren Curtis, Timothy Rose and Noa Marom
Faraday Discuss., 2018, 211, 61
DOI: 10.1039/C8FD00067K

Jonas Nyman and Graeme M. Day
Phys. Chem. Chem. Phys., 2016, 18, 31132
DOI: 10.1039/C6CP05447A

Keegan McGehee, Koichiro Saito, Dennis Kwaria, Hiroyuki Minamikawa and Yasuo Norikane
Phys. Chem. Chem. Phys., 2024, 26, 6834
DOI: 10.1039/D3CP04691E

Cory M. Widdifield, James D. Farrell, Jason C. Cole, Judith A. K. Howard and Paul Hodgkinson
Chem. Sci., 2020, 11, 2987
DOI: 10.1039/C9SC04964A

Gregory J. O. Beran
Chem. Sci., 2025, 16, 23026
DOI: 10.1039/D5SC06271C

Jack Yang, Nathan Li and Sean Li
CrystEngComm, 2019, 21, 6173
DOI: 10.1039/C9CE01190K

Alessandro Landi, Alessandro Troisi and Andrea Peluso
J. Mater. Chem. C, 2019, 7, 9665
DOI: 10.1039/C9TC03174J

Sang Loon Tan, Yee Seng Tan, Muhammad Syafiq Bin Shahari, Ahmad Junaid, Anton V. Dolzhenko and Edward R. T. Tiekink
CrystEngComm, 2023, 25, 798
DOI: 10.1039/D2CE01548J

Sona M. Melikova, Alexander P. Voronin, Jaroslaw Panek, Nikita E. Frolov, Anastasia V. Shishkina, Alexey A. Rykounov, Peter Yu. Tretyakov and Mikhail V. Vener
RSC Adv., 2020, 10, 27899
DOI: 10.1039/D0RA04799F

Aisha N. Bismillah, Jiri Sturala, Brette M. Chapin, Dmitry S. Yufit, Paul Hodgkinson and Paul R. McGonigal
Chem. Sci., 2018, 9, 8631
DOI: 10.1039/C8SC04303E

Alastair J. A. Price, Alberto Otero-de-la-Roza and Erin R. Johnson
Chem. Sci., 2023, 14, 1252
DOI: 10.1039/D2SC05997E

Jonas Nyman and Susan M. Reutzel-Edens
Faraday Discuss., 2018, 211, 459
DOI: 10.1039/C8FD00033F

Moritz Thürlemann and Sereina Riniker
Chem. Sci., 2023, 14, 12661
DOI: 10.1039/D3SC04317G

Thomas A. Niehaus, Emilien Prost, Vincent Loriot, Franck Lépine, Luc Bergé and Stefan Skupin
Phys. Chem. Chem. Phys., 2024, 26, 7329
DOI: 10.1039/D3CP05805K

Oliver T. Hofmann, Egbert Zojer, Lukas Hörmann, Andreas Jeindl and Reinhard J. Maurer
Phys. Chem. Chem. Phys., 2021, 23, 8132
DOI: 10.1039/D0CP06605B

Mérina K. Corpinot, Samuel A. Stratford, Mihails Arhangelskis, Jodie Anka-Lufford, Ivan Halasz, Nenad Judaš, William Jones and Dejan-Krešimir Bučar
CrystEngComm, 2016, 18, 5434
DOI: 10.1039/C6CE00293E

Pietro Sacchi, Susan M. Reutzel-Edens and Aurora J. Cruz-Cabeza
CrystEngComm, 2021, 23, 3636
DOI: 10.1039/D1CE00343G

A. A. Hoser, I. Sovago, A. Lanza and A. Ø. Madsen
Chem. Commun., 2017, 53, 925
DOI: 10.1039/C6CC06799A

Amy Woods-Ryan, Cheryl L. Doherty and Aurora J. Cruz-Cabeza
CrystEngComm, 2023, 25, 2845
DOI: 10.1039/D3CE00216K

Austin A. Peach, Carl H. Fleischer, Kirill Levin, Sean T. Holmes, Jazmine E. Sanchez and Robert W. Schurko
CrystEngComm, 2024, 26, 4782
DOI: 10.1039/D3CE01306E

Ctirad Červinka and Gregory J. O. Beran
Chem. Sci., 2018, 9, 4622
DOI: 10.1039/C8SC01237G

Miri Zilka, Dmytro V. Dudenko, Colan E. Hughes, P. Andrew Williams, Simone Sturniolo, W. Trent Franks, Chris J. Pickard, Jonathan R. Yates, Kenneth D. M. Harris and Steven P. Brown
Phys. Chem. Chem. Phys., 2017, 19, 25949
DOI: 10.1039/C7CP04186A

Francesca P. A. Fabbiani, Stefano Bergantin, Angelo Gavezzotti, Silvia Rizzato and Massimo Moret
CrystEngComm, 2016, 18, 2173
DOI: 10.1039/C6CE00055J

Cameron J. Cook, Wangxiang Li, Brandon F. Lui, Thomas J. Gately, Rabih O. Al-Kaysi, Leonard J. Mueller, Christopher J. Bardeen and Gregory J. O. Beran
Chem. Sci., 2023, 14, 937
DOI: 10.1039/D2SC05549J

Junhee Kim, Junmyeong Park, Dongwon Kim, Martino Di Serio and Ok-Sang Jung
Inorg. Chem. Front., 2021, 8, 3292
DOI: 10.1039/D1QI00540E

Hugo Cercel, Clément Brandel, Romain Rac, Clément Pinètre, Charline J. J. Gerard, Stéphane Veesler, Nadine Candoni, Romain Grossier and Valérie Dupray
CrystEngComm, 2025, 27, 4668
DOI: 10.1039/D4CE01289E

Jack D. Evans, Kim E. Jelfs, Graeme M. Day and Christian J. Doonan
Chem. Soc. Rev., 2017, 46, 3286
DOI: 10.1039/C7CS00084G

Anna Hoser, Aleksandra Zwolenik and Anna Makal
Phys. Chem. Chem. Phys., 2024, 26, 20745
DOI: 10.1039/D4CP02368D

Vivek Verma and Benjamin K. Hodnett
CrystEngComm, 2018, 20, 5551
DOI: 10.1039/C8CE00843D

Grace M. Sparrow, R. Alex Mayo and Erin R. Johnson
CrystEngComm, 2024, 26, 5716
DOI: 10.1039/D4CE00700J

Lavanya Kumar, Katarina Leko, Vinko Nemec, Damian Trzybiński, Nikola Bregović, Dominik Cinčić and Mihails Arhangelskis
Chem. Sci., 2023, 14, 3140
DOI: 10.1039/D2SC06770F

Mateusz Mojsak, Tahlia M. Palmer and Adam A. L. Michalchuk
CrystEngComm, 2026, 28, 547
DOI: 10.1039/D5CE01090J

A. Yu. Fedorov, D. A. Rychkov, E. A. Losev, B. A. Zakharov, J. Stare and E. V. Boldyreva
CrystEngComm, 2017, 19, 2243
DOI: 10.1039/C6CE02527G

Christopher J. H. Smalley, Harriet E. Hoskyns, Colan E. Hughes, Duncan N. Johnstone, Tom Willhammar, Mark T. Young, Christopher J. Pickard, Andrew J. Logsdail, Paul A. Midgley and Kenneth D. M. Harris
Chem. Sci., 2022, 13, 5277
DOI: 10.1039/D1SC06467C

Marco Bernabei, Raúl Pérez-Soto, Ismael Gómez García and Maciej Haranczyk
Mol. Syst. Des. Eng., 2018, 3, 942
DOI: 10.1039/C8ME00055G

Joseph C. Bear, Jeremy K. Cockcroft, Alexander Rosu-Finsen and Jeffrey H. Williams
CrystEngComm, 2026, 28, 101
DOI: 10.1039/D5CE00989H

Luc M. LeBlanc and Erin R. Johnson
CrystEngComm, 2019, 21, 5995
DOI: 10.1039/C9CE00895K

Luca Iuzzolino, Patrick McCabe, Sarah L. Price and Jan Gerit Brandenburg
Faraday Discuss., 2018, 211, 275
DOI: 10.1039/C8FD00010G

Francesca Piana, David H. Case, Susana M. Ramalhete, Giuseppe Pileio, Marco Facciotti, Graeme M. Day, Yaroslav Z. Khimyak, Jesús Angulo, Richard C. D. Brown and Philip A. Gale
Soft Matter, 2016, 12, 4034
DOI: 10.1039/C6SM00607H

Mariani A. Ciciliati, M. Ermelinda S. Eusébio, Manuela Ramos Silva, Éder T. G. Cavalheiro and Ricardo A. E. Castro
CrystEngComm, 2019, 21, 4319
DOI: 10.1039/C9CE00700H

Chao Guo, Shiwei Yin and Yun Wang
CrystEngComm, 2022, 24, 8477
DOI: 10.1039/D2CE01402E

Ellie Louvain Smith, Joe Ridout, Jonathan David Sellars and Michael Richard Probert
CrystEngComm, 2019, 21, 4422
DOI: 10.1039/C9CE00870E

Nicholas F. Francia, Louise S. Price and Matteo Salvalaglio
CrystEngComm, 2021, 23, 5575
DOI: 10.1039/D1CE00616A

Cameron J. Nickerson and Erin R. Johnson
Phys. Chem. Chem. Phys., 2025, 27, 11930
DOI: 10.1039/D5CP00593K

Marta K. Dudek and Kacper Drużbicki
CrystEngComm, 2022, 24, 1665
DOI: 10.1039/D1CE01564H

Burhan A. Hussein, William Maturi, Mary Kate Rylands, Aisha N. Bismillah, Yuzhen Wen, Juan A. Aguilar, Rabia Ayub, Conor D. Rankine and Paul R. McGonigal
Chem. Sci., 2024, 15, 14618
DOI: 10.1039/D4SC03699A

Chi Y. Cheng, Josh E. Campbell and Graeme M. Day
Chem. Sci., 2020, 11, 4922
DOI: 10.1039/D0SC00554A

Kevin Linberg, Bettina Röder, Dominik Al-Sabbagh, Franziska Emmerling and Adam A. L. Michalchuk
Faraday Discuss., 2023, 241, 178
DOI: 10.1039/D2FD00115B

Marta K. Dudek and Graeme M. Day
CrystEngComm, 2019, 21, 2067
DOI: 10.1039/C8CE01783B

David P. McMahon, Andrew Stephenson, Samantha Y. Chong, Marc A. Little, James T. A. Jones, Andrew I. Cooper and Graeme M. Day
Faraday Discuss., 2018, 211, 383
DOI: 10.1039/C8FD00031J

Marco Bernabei, Raul Pérez Soto, Ismael Gómez García and Maciej Haranczyk
Mol. Syst. Des. Eng., 2019, 4, 912
DOI: 10.1039/C9ME00018F

Sergey V. Bondarchuk
Mol. Syst. Des. Eng., 2020, 5, 1003
DOI: 10.1039/D0ME00007H

C. E. Shields, A. M. Scholes and A. G. Slater
Chem. Sci., 2025, 16, 20124
DOI: 10.1039/D5SC03960F

Stefan Burger, Shivani Grover, Keith T. Butler, Hanna L. B. Boström, Ricardo Grau-Crespo and Gregor Kieslich
Mater. Horiz., 2021, 8, 2444
DOI: 10.1039/D1MH00578B

Arturo Sauza-de la Vega, Leonardo J. Duarte, Arnaldo F. Silva, Jonathan M. Skelton, Tomás Rocha-Rinza and Paul L. A. Popelier
Phys. Chem. Chem. Phys., 2022, 24, 11278
DOI: 10.1039/D2CP00457G

Faezeh Bahrami, Alireza Salimi, Zahrasadat Momenzadeh Abardeh and Artem R Oganov
CrystEngComm, 2026, 28, 697
DOI: 10.1039/D5CE00849B

Cory M. Widdifield, Harry Robson and Paul Hodgkinson
Chem. Commun., 2016, 52, 6685
DOI: 10.1039/C6CC02171A

Konrad Dyk, Vasyl Kinzhybalo, Grzegorz Czernel, Wojciech Grudziński, Yuriy Horak, Serhii Butenko and Daniel M. Kamiński
CrystEngComm, 2023, 25, 971
DOI: 10.1039/D2CE01681H

Anders S. Larsen, Mark A. Olsen, Hadeel Moustafa, Flemming H. Larsen, Stephan P. A. Sauer, Jukka Rantanen and Anders Ø. Madsen
CrystEngComm, 2019, 21, 4020
DOI: 10.1039/C9CE00460B

Alexander G. Shtukenberg, Qiang Zhu, Damien J. Carter, Leslie Vogt, Johannes Hoja, Elia Schneider, Hongxing Song, Boaz Pokroy, Iryna Polishchuk, Alexandre Tkatchenko, Artem R. Oganov, Andrew L. Rohl, Mark E. Tuckerman and Bart Kahr
Chem. Sci., 2017, 8, 4926
DOI: 10.1039/C7SC00168A

Simon Wengert, Gábor Csányi, Karsten Reuter and Johannes T. Margraf
Chem. Sci., 2021, 12, 4536
DOI: 10.1039/D0SC05765G

Christopher R. Taylor, Patrick W. V. Butler and Graeme M. Day
Faraday Discuss., 2025, 256, 434
DOI: 10.1039/D4FD00105B

Jessica L. McKinley and Gregory J. O. Beran
Faraday Discuss., 2018, 211, 181
DOI: 10.1039/C8FD00048D

Paul G. Waddell
CrystEngComm, 2025, 27, 578
DOI: 10.1039/D4CE01186D

Delbert S. Botes, Sanaz Khorasani, Demetrius C. Levendis and Manuel A. Fernandes
CrystEngComm, 2022, 24, 7563
DOI: 10.1039/D2CE01094A

Luzia S. Germann, Mihails Arhangelskis, Martin Etter, Robert E. Dinnebier and Tomislav Friščić
Chem. Sci., 2020, 11, 10092
DOI: 10.1039/D0SC03629C

Takuya Taniguchi
Faraday Discuss., 2025, 256, 139
DOI: 10.1039/D4FD00090K

Imanuel Bier, Dana O'Connor, Yun-Ting Hsieh, Wen Wen, Anna M. Hiszpanski, T. Yong-Jin Han and Noa Marom
CrystEngComm, 2021, 23, 6023
DOI: 10.1039/D1CE00745A

Przemysław Nowak, Anna Pietrzak and Marta K. Dudek
CrystEngComm, 2025, 27, 1927
DOI: 10.1039/D4CE01257G

Vivek Verma and Benjamin K. Hodnett
CrystEngComm, 2022, 24, 3088
DOI: 10.1039/D2CE00212D

Francesco Silvio Gentile, Emmanuele Parisi and Roberto Centore
CrystEngComm, 2023, 25, 859
DOI: 10.1039/D2CE01619B

R. Alex Mayo and Erin R. Johnson
CrystEngComm, 2021, 23, 7118
DOI: 10.1039/D1CE01058A

Félix Musil, Sandip De, Jack Yang, Joshua E. Campbell, Graeme M. Day and Michele Ceriotti
Chem. Sci., 2018, 9, 1289
DOI: 10.1039/C7SC04665K

Anna M. Hiszpanski, Carmeline J. Dsilva, Ioannis G. Kevrekidis and Yueh-Lin Loo
Chem. Mater., 2018, 30, 3330
DOI: 10.1021/acs.chemmater.8b00679

Paroma Chakravarty, Antonio G. DiPasquale, Andreas Stumpf, Joseph W. Lubach and Karthik Nagapudi
Mol. Pharmaceutics, 2018, 15, 5072
DOI: 10.1021/acs.molpharmaceut.8b00658

Alexander P. Voronin, Artem O. Surov, Andrei V. Churakov, Olga D. Parashchuk, Alexey A. Rykounov and Mikhail V. Vener
Molecules, 2020, 25, 2386
DOI: 10.3390/molecules25102386

Trevor Jenkins, Kristian Berland and Timo Thonhauser
Phys. Rev. B, 2025, 112
DOI: 10.1103/hp9d-4kpf

Francisco Sánchez-Férez, Xavier Solans-Monfort, Teresa Calvet, Mercè Font-Bardia and Josefina Pons
Inorg. Chem., 2022, 61, 4965
DOI: 10.1021/acs.inorgchem.1c03762

Sergey V. Bondarchuk
Journal of Physics and Chemistry of Solids, 2020, 142, 109458
DOI: 10.1016/j.jpcs.2020.109458

Gabriela B. Correa, Stefanos Konstantinopoulos, Benjamin I. Tan, Yong Zhang, Frederico W. Tavares, Claire S. Adjiman and Edward J. Maginn
J. Chem. Theory Comput., 2025, 21, 12197
DOI: 10.1021/acs.jctc.5c01387

David H. Bowskill, Isaac J. Sugden, Stefanos Konstantinopoulos, Claire S. Adjiman and Constantinos C. Pantelides
Annu. Rev. Chem. Biomol. Eng., 2021, 12, 593
DOI: 10.1146/annurev-chembioeng-060718-030256

Julia A. Schmidt, Joseph A. Weatherby, Isaac J. Sugden, Alejandro Santana-Bonilla, Francesco Salerno, Matthew J. Fuchter, Erin R. Johnson, Jenny Nelson and Kim E. Jelfs
Crystal Growth & Design, 2021, 21, 5036
DOI: 10.1021/acs.cgd.1c00473

Joo Ho Lee, Ki Hyun Kim, Se Ah Ryu, Jason Kim, Kiwon Jung, Ki Sung Kang and Tokutaro Yamaguchi
Pharmaceutics, 2025, 17, 928
DOI: 10.3390/pharmaceutics17070928

Xiaozhou Li, Marcus A. Neumann and Jacco van de Streek
IUCrJ, 2017, 4, 175
DOI: 10.1107/S2052252517001415

Satyasree Rajendrakumar, Anuja Surampudi Venkata Sai Durga, Jagadeesh Babu Nanubolu and Sridhar Balasubramanian
Acta Crystallogr C Struct Chem, 2020, 76, 193
DOI: 10.1107/S2053229620000959

Anastasia Gorobet, Elena Melnic, Yurii M. Chumakov, Olga Danilescu, Olga V. Kulikova, Oleg Petuhov, Victor Ch. Kravtsov and Lilia Croitor
Crystal Growth & Design, 2026
DOI: 10.1021/acs.cgd.5c01742

Eric C. Dybeck, David P. McMahon, Graeme M. Day and Michael R. Shirts
Crystal Growth & Design, 2019, 19, 5568
DOI: 10.1021/acs.cgd.9b00476

Louise S. Price, Matteo Paloni, Matteo Salvalaglio and Sarah L. Price
Crystal Growth & Design, 2025, 25, 3186
DOI: 10.1021/acs.cgd.5c00255

Federica Bravetti, Raffaele E. Russo, Simone Bordignon, Angelo Gallo, Federica Rossi, Carlo Nervi, Roberto Gobetto and Michele R. Chierotti
Molecules, 2023, 28, 1876
DOI: 10.3390/molecules28041876

Kang Zheng, Danping Li, Liu Jiang, Xiaowei Li, Changjian Xie, Ling Feng, Jie Qin, Shaosong Qian and Qiuxiang Pang
Acta Crystallogr B Struct Sci Cryst Eng Mater, 2021, 77, 311
DOI: 10.1107/S2052520621003085

Tesia D. Janicki, Mary J. Van Vleet and J. R. Schmidt
J. Phys. Chem. A, 2023, 127, 1736
DOI: 10.1021/acs.jpca.2c07244

Patrick W. V. Butler and Graeme M. Day
Proc. Natl. Acad. Sci. U.S.A., 2023, 120
DOI: 10.1073/pnas.2300516120

Martins Balodis, Manuel Cordova, Albert Hofstetter, Graeme M. Day and Lyndon Emsley
J. Am. Chem. Soc., 2022, 144, 7215
DOI: 10.1021/jacs.1c13733

Burak Gurlek, Shubham Sharma, Paolo Lazzaroni, Angel Rubio and Mariana Rossi
npj Comput Mater, 2025, 11
DOI: 10.1038/s41524-025-01825-w

Chien Ing Yeo, Yee Seng Tan, Wai Kit Tang and Edward R.T. Tiekink
Zeitschrift für Kristallographie - Crystalline Materials, 2025, 240, 113
DOI: 10.1515/zkri-2024-0124

Yuriy A. Abramov, Guangxu Sun and Qun Zeng
J. Chem. Inf. Model., 2022, 62, 1160
DOI: 10.1021/acs.jcim.1c01580

Meijin Lu, Silin Rao, Hong Yue, Junjie Han and Jingtao Wang
Crystal Growth & Design, 2024, 24, 5374
DOI: 10.1021/acs.cgd.3c01251

Petr Touš, Graeme M. Day and Ctirad Červinka
Crystal Growth & Design, 2026, 26, 1445
DOI: 10.1021/acs.cgd.5c01674

Joseph Kioseoglou, Elena Boldyreva and Kyriakos Kachrimanis
Struct Chem, 2026
DOI: 10.1007/s11224-026-02731-7

Qi Zhang, Ang Li, Yizhen Yan, Yanyang Wu and Xiangyang Zhang
European Journal of Pharmaceutical Sciences, 2021, 165, 105958
DOI: 10.1016/j.ejps.2021.105958

Marcin Selent, Jonas Nyman, Juho Roukala, Marek Ilczyszyn, Raija Oilunkaniemi, Peter J. Bygrave, Risto Laitinen, Jukka Jokisaari, Graeme M. Day and Perttu Lantto
Chemistry A European J, 2017, 23, 5258
DOI: 10.1002/chem.201604797

Watit Sontising and Gregory J. O. Beran
Phys. Rev. Materials, 2020, 4
DOI: 10.1103/PhysRevMaterials.4.063601

Tomasz Pawlak, Isaac Sudgen, Grzegorz Bujacz, Dinu Iuga, Steven P. Brown and Marek J. Potrzebowski
Crystal Growth & Design, 2021, 21, 3328
DOI: 10.1021/acs.cgd.1c00123

José G. Hernández, Karen J. Ardila‐Fierro, Sara Gómez, Tomislav Stolar, Mirta Rubčić, Edi Topić, Cacier Z. Hadad and Albeiro Restrepo
Chemistry A European J, 2023, 29
DOI: 10.1002/chem.202301290

David McDonagh, Chris-Kriton Skylaris and Graeme M. Day
J. Chem. Theory Comput., 2019, 15, 2743
DOI: 10.1021/acs.jctc.9b00038

Cameron J. G. Wilson, Jan Plesniar, Heike Kuhn, Jeff Armstrong, Peter A. Wood and Simon Parsons
Crystal Growth & Design, 2024, 24, 2217
DOI: 10.1021/acs.cgd.4c00042

Shinnosuke Hattori and Qiang Zhu
ACS Omega, 2024
DOI: 10.1021/acsomega.4c04782

Mihails Arhangelskis, Mark D. Eddleston, David G. Reid, Graeme M. Day, Dejan‐Krešimir Bučar, Andrew J. Morris and William Jones
Chemistry A European J, 2016, 22, 10065
DOI: 10.1002/chem.201601340

Rebecca J. Clements, Joshua Dickman, Jay Johal, Jennie Martin, Joseph Glover and Graeme M. Day
MRS Bulletin, 2022, 47, 1054
DOI: 10.1557/s43577-022-00434-y

Thomas Gelbrich, Doris E. Braun and Ulrich J. Griesser
Chemistry Central Journal, 2016, 10
DOI: 10.1186/s13065-016-0152-5

Lei Liu, Jan Gerit Brandenburg and Stefan Grimme
Phil. Trans. R. Soc. A., 2017, 375, 20170006
DOI: 10.1098/rsta.2017.0006

Jan Gerit Brandenburg and Stefan Grimme
Acta Crystallogr B Struct Sci Cryst Eng Mater, 2016, 72, 502
DOI: 10.1107/S2052520616007885

Ismael Gomez Garcia, Marco Bernabei, Raúl Pérez Soto and Maciej Haranczyk
Crystal Growth & Design, 2017, 17, 5614
DOI: 10.1021/acs.cgd.7b01095

Tamador Alkhidir, Zeinab M. Saeed, Abeer F. Shunnar, Eman Abujami, Runyararo M. Nyadzayo, Bhausaheb Dhokale and Sharmarke Mohamed
Crystal Growth & Design, 2022, 22, 485
DOI: 10.1021/acs.cgd.1c01107

Khanh Ngoc Pham, Marcin Modrzejewski and Jiří Klimeš
The Journal of Chemical Physics, 2023, 158
DOI: 10.1063/5.0142348

Sajesh P. Thomas and Mark A. Spackman
Australian Journal of Chemistry, 2018, 71, 279
DOI: 10.1071/CH17620

Ovidiu -Ilie Covaci, Dumitru Samohvalov, Corina -Mihaela Manta, Lucian Buhalteanu, Adrian Barbatu, Mihaela Baibarac, Monica Daescu, Adelina Matea and Daniel Gherca
Journal of Molecular Structure, 2019, 1178, 702
DOI: 10.1016/j.molstruc.2018.10.065

Sergey V. Bondarchuk
Polymer, 2020, 186, 122048
DOI: 10.1016/j.polymer.2019.122048

Jay Johal and Graeme M. Day
Nat Commun, 2025, 16
DOI: 10.1038/s41467-025-65564-8

Huaxiang Zhu, Bei Zhang, Di Wu, Xiaowei Cheng, Guiping Li, Jun Xu, Lina Zhou and Wei Chen
Crystals, 2020, 10, 157
DOI: 10.3390/cryst10030157

Yuriy A. Abramov, Bochen Li, Chao Chang, Qun Zeng, Guangxu Sun and Gianpaolo Gobbo
Crystal Growth & Design, 2021, 21, 5496
DOI: 10.1021/acs.cgd.1c00527

Anup Pandey, Ada Sedova, Luke L. Daemen, Yongqiang Cheng and Anibal J. Ramirez-Cuesta
Crystal Growth & Design, 2018, 18, 4815
DOI: 10.1021/acs.cgd.8b00648

Xiayue Li, Farren S. Curtis, Timothy Rose, Christoph Schober, Alvaro Vazquez-Mayagoitia, Karsten Reuter, Harald Oberhofer and Noa Marom
The Journal of Chemical Physics, 2018, 148
DOI: 10.1063/1.5014038

Alexander T. Egger, Lukas Hörmann, Andreas Jeindl, Michael Scherbela, Veronika Obersteiner, Milica Todorović, Patrick Rinke and Oliver T. Hofmann
Advanced Science, 2020, 7
DOI: 10.1002/advs.202000992

Julia A. Schmidt, Emma H. Wolpert, Grace M. Sparrow, Erin R. Johnson and Kim E. Jelfs
Crystal Growth & Design, 2023, 23, 8909
DOI: 10.1021/acs.cgd.3c00964

Charlotte M. Fischer, Irina A. Edu, Tomas Šneideris, Ieva Baronaite, Zenon Toprakcioglu, Leif-Thore Deck, Daoyuan Qian, Rob Scrutton, Lasse Dreyer, Jitao Wen, Daniel E. Otzen, Si Wu, Sarah Perrett and Tuomas P. J. Knowles
Proc. Natl. Acad. Sci. U.S.A., 2026, 123
DOI: 10.1073/pnas.2522993123

Dejan-Krešimir Bučar
Crystal Growth & Design, 2017, 17, 2913
DOI: 10.1021/acs.cgd.7b00210

Edward O. Pyzer-Knapp, Hugh P. G. Thompson and Graeme M. Day
Acta Crystallogr B Struct Sci Cryst Eng Mater, 2016, 72, 477
DOI: 10.1107/S2052520616007708

Jennie Martin, Michele Ceriotti and Graeme M. Day
Crystal Growth & Design, 2025, 25, 9461
DOI: 10.1021/acs.cgd.5c01220

Hong Sun, Sang Kyu Park, Ying Diao, Eric P. Kvam and Kejie Zhao
Chem. Mater., 2021, 33, 1883
DOI: 10.1021/acs.chemmater.1c00080

Phillip Miguel Kofoed, Anna A. Hoser, Frederik Diness, Silvia C. Capelli and Anders Østergaard Madsen
IUCrJ, 2019, 6, 558
DOI: 10.1107/S2052252519003014

Bhaskar Rana, Gregory J. O. Beran and John M. Herbert
Molecular Physics, 2023, 121
DOI: 10.1080/00268976.2022.2138789

Peter A. Banks, Elyse M. Kleist and Michael T. Ruggiero
Nat Rev Chem, 2023, 7, 480
DOI: 10.1038/s41570-023-00487-w

Ricardo G. Simões, Cátia S. D. Lopes, M. Fátima M. Piedade, Carlos E. S. Bernardes, Hermínio P. Diogo and Manuel E. Minas da Piedade
Crystal Growth & Design, 2020, 20, 2321
DOI: 10.1021/acs.cgd.9b01481

Tomas Kamencek, Sandro Wieser, Hirotaka Kojima, Natalia Bedoya-Martínez, Johannes P. Dürholt, Rochus Schmid and Egbert Zojer
J. Chem. Theory Comput., 2020, 16, 2716
DOI: 10.1021/acs.jctc.0c00119

Alexander S. Goloveshkin, Alexander A. Korlyukov and Anna V. Vologzhanina
Pharmaceutics, 2021, 13, 139
DOI: 10.3390/pharmaceutics13020139

Dawn Geatches, Ian Rosbottom, Richard L. Marchese Robinson, Peter Byrne, Phil Hasnip, Matt I. J. Probert, Dominik Jochym, Andrew Maloney and Kevin J. Roberts
The Journal of Chemical Physics, 2019, 151
DOI: 10.1063/1.5108829

Kevin Linberg, Paulina Szymoniak, Andreas Schönhals, Franziska Emmerling and Adam A. L. Michalchuk
Chemistry A European J, 2023, 29
DOI: 10.1002/chem.202302150

Qiang Zhu, Lei Wei, Chengxi Zhao, Hang Qu, Bowen Liu, Thomas Fellowes, Siyuan Yang, Alexandra Longcake, Michael J. Hall, Michael R. Probert, Yingbo Zhao, Andrew I. Cooper and Marc A. Little
J. Am. Chem. Soc., 2023, 145, 23352
DOI: 10.1021/jacs.3c09246

Yasmine S. Al-Hamdani and Alexandre Tkatchenko
The Journal of Chemical Physics, 2019, 150
DOI: 10.1063/1.5075487

Michael Scherbela, Lukas Hörmann, Andreas Jeindl, Veronika Obersteiner and Oliver T. Hofmann
Phys. Rev. Materials, 2018, 2
DOI: 10.1103/PhysRevMaterials.2.043803

Marcin Krynski and Mariana Rossi
npj Comput Mater, 2021, 7
DOI: 10.1038/s41524-021-00638-x

Fleur Legrain, Ambroise van Roekeghem, Stefano Curtarolo, Jesús Carrete, Georg K. H. Madsen and Natalio Mingo
J. Chem. Inf. Model., 2018, 58, 2460
DOI: 10.1021/acs.jcim.8b00279

Jack Yang, Sandip De, Josh E. Campbell, Sean Li, Michele Ceriotti and Graeme M. Day
Chem. Mater., 2018, 30, 4361
DOI: 10.1021/acs.chemmater.8b01621

Benjamin K. Hodnett and Vivek Verma
Processes, 2019, 7, 272
DOI: 10.3390/pr7050272

Paul Hodgkinson
Progress in Nuclear Magnetic Resonance Spectroscopy, 2020, 118-119, 10
DOI: 10.1016/j.pnmrs.2020.03.001

Ling-Kang Liu, Yi-Jing Lu, Norman Lu, Ting-You Li, Jia-Yu Huang, Chia-Her Lin, Yuh-Sheng Wen, Colin D. McMillen and Joseph S. Thrasher
Journal of Fluorine Chemistry, 2018, 206, 29
DOI: 10.1016/j.jfluchem.2017.12.002

Anantha Rajmohan Muthusamy, Diwakar Chauhan, Arvind Kumar Jain, Meenakshi Sundaram Somasundaram and Amit Singh
J. Res. Appl. Sci. Biotechnol., 2025, 4, 156
DOI: 10.55544/jrasb.4.2.16

Alexandre Lévesque, Thierry Maris and James D. Wuest
J. Am. Chem. Soc., 2020, 142, 11873
DOI: 10.1021/jacs.0c04434

Chang Wang, Ian Rosbottom, Thomas D. Turner, Sydney Laing, Andrew G. P. Maloney, Ahmad Y. Sheikh, Robert Docherty, Qiuxiang Yin and Kevin J. Roberts
Pharm Res, 2021, 38, 971
DOI: 10.1007/s11095-021-03048-2

Tommaso Salzillo, Raffaele Guido Della Valle, Elisabetta Venuti, Aldo Brillante, Theo Siegrist, Matteo Masino, Francesco Mezzadri and Alberto Girlando
J. Phys. Chem. C, 2016, 120, 1831
DOI: 10.1021/acs.jpcc.5b11115

Yulia Pimonova, John E. Carpenter and Michael Gruenwald
J. Am. Chem. Soc., 2024, 146, 2805
DOI: 10.1021/jacs.3c13030

Zamirbek Akimbekov, Athanassios D. Katsenis, G. P. Nagabhushana, Ghada Ayoub, Mihails Arhangelskis, Andrew J. Morris, Tomislav Friščić and Alexandra Navrotsky
J. Am. Chem. Soc., 2017, 139, 7952
DOI: 10.1021/jacs.7b03144

Yassine Beldjoudi, Ana Arauzo, Javier Campo, Emma L. Gavey, Melanie Pilkington, Mitchell A. Nascimento and Jeremy M. Rawson
J. Am. Chem. Soc., 2019, 141, 6875
DOI: 10.1021/jacs.8b11528

Scott M. Woodley, Graeme M. Day and R. Catlow
Phil. Trans. R. Soc. A., 2020, 378, 20190600
DOI: 10.1098/rsta.2019.0600

Richard L. Marchese Robinson, Dawn Geatches, Chris Morris, Rebecca Mackenzie, Andrew G. P. Maloney, Kevin J. Roberts, Alexandru Moldovan, Ernest Chow, Klimentina Pencheva and Dinesh Ramesh Mirpuri Vatvani
J. Chem. Inf. Model., 2019, 59, 4778
DOI: 10.1021/acs.jcim.9b00601

Matthew L. Brown, Jonathan M. Skelton and Paul L. A. Popelier
J. Chem. Theory Comput., 2023, 19, 7946
DOI: 10.1021/acs.jctc.3c00578

Shanti G. Patra, Nirmal K. Shee, Partha Mitra, Michael G.B. Drew and Dipankar Datta
Journal of Molecular Structure, 2018, 1155, 469
DOI: 10.1016/j.molstruc.2017.11.039

Simon Black, Toby J. Blundell, Marta Brocca, Amrita Chattopadhyay, Roger J. Davey, Amy V. Hall, Henry A. Holleb, Judith A. K. Howard, Zhao Jiang, Louis O. Jones, Jennifer J. Maunder, Natalie E. Pridmore, Jan G. Rzepa, Pietro Sacchi, Luca Sironi, Fragkoulis Theodosiou, Amy Woods-Ryan, Ross Young and Aurora J. Cruz-Cabeza
Struct Chem, 2026
DOI: 10.1007/s11224-025-02683-4

Asif A. Malik, Zeinab M. Saeed, Ishtiyaq Ahmad, Tamador Alkhidir, Praveen B. Managutti, Sharmarke Mohamed and Aijaz A. Dar
ACS Appl. Opt. Mater., 2024, 2, 1709
DOI: 10.1021/acsaom.4c00260

Michael Faran and Gili Bisker
J. Chem. Theory Comput., 2025, 21, 10719
DOI: 10.1021/acs.jctc.5c01241

Luca Iuzzolino, Andrew W. Kelly, Mohammad T. Chaudhry, Cristian Jandl, Danny Stam and Alfred Y. Lee
Commun Chem, 2025, 8
DOI: 10.1038/s42004-025-01814-6

A. D. Volodin, A. V. Vologzhanina, E. V. Peresypkina and A. A. Korlyukov
J Struct Chem, 2024, 65, 412
DOI: 10.1134/S0022476624020185

Veronika Obersteiner, Michael Scherbela, Lukas Hörmann, Daniel Wegner and Oliver T. Hofmann
Nano Lett., 2017, 17, 4453
DOI: 10.1021/acs.nanolett.7b01637

Masaki Donoshita, Yukihiro Yoshida, Mikihiro Hayashi, Ryuichi Ikeda, Susumu Tanaka, Yasuhisa Yamamura, Kazuya Saito, Shogo Kawaguchi, Kunihisa Sugimoto and Hiroshi Kitagawa
Angew Chem Int Ed, 2021, 60, 22839
DOI: 10.1002/anie.202107784

Tiffany Lai, Klimentina Pencheva, Ernest Chow and Robert Docherty
Journal of Pharmaceutical Sciences, 2019, 108, 3176
DOI: 10.1016/j.xphs.2019.06.010

Philip M. Nelson and C. David Sherrill
The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0234883

Dana O’Connor, Imanuel Bier, Rithwik Tom, Anna M. Hiszpanski, Brad A. Steele and Noa Marom
Crystal Growth & Design, 2023, 23, 6275
DOI: 10.1021/acs.cgd.3c00027

Lily M. Hunnisett, Jonas Nyman, Nicholas Francia, Nathan S. Abraham, Claire S. Adjiman, Srinivasulu Aitipamula, Tamador Alkhidir, Mubarak Almehairbi, Andrea Anelli, Dylan M. Anstine, John E. Anthony, Joseph E. Arnold, Faezeh Bahrami, Michael A. Bellucci, Rajni M. Bhardwaj, Imanuel Bier, Joanna A. Bis, A. Daniel Boese, David H. Bowskill, James Bramley, Jan Gerit Brandenburg, Doris E. Braun, Patrick W. V. Butler, Joseph Cadden, Stephen Carino, Eric J. Chan, Chao Chang, Bingqing Cheng, Sarah M. Clarke, Simon J. Coles, Richard I. Cooper, Ricky Couch, Ramon Cuadrado, Tom Darden, Graeme M. Day, Hanno Dietrich, Yiming Ding, Antonio DiPasquale, Bhausaheb Dhokale, Bouke P. van Eijck, Mark R. J. Elsegood, Dzmitry Firaha, Wenbo Fu, Kaori Fukuzawa, Joseph Glover, Hitoshi Goto, Chandler Greenwell, Rui Guo, Jürgen Harter, Julian Helfferich, Detlef W. M. Hofmann, Johannes Hoja, John Hone, Richard Hong, Geoffrey Hutchison, Yasuhiro Ikabata, Olexandr Isayev, Ommair Ishaque, Varsha Jain, Yingdi Jin, Aling Jing, Erin R. Johnson, Ian Jones, K. V. Jovan Jose, Elena A. Kabova, Adam Keates, Paul F. Kelly, Dmitry Khakimov, Stefanos Konstantinopoulos, Liudmila N. Kuleshova, He Li, Xiaolu Lin, Alexander List, Congcong Liu, Yifei Michelle Liu, Zenghui Liu, Zhi-Pan Liu, Joseph W. Lubach, Noa Marom, Alexander A. Maryewski, Hiroyuki Matsui, Alessandra Mattei, R. Alex Mayo, John W. Melkumov, Sharmarke Mohamed, Zahrasadat Momenzadeh Abardeh, Hari S. Muddana, Naofumi Nakayama, Kamal Singh Nayal, Marcus A. Neumann, Rahul Nikhar, Shigeaki Obata, Dana O'Connor, Artem R. Oganov, Koji Okuwaki, Alberto Otero-de-la-Roza, Constantinos C. Pantelides, Sean Parkin, Chris J. Pickard, Luca Pilia, Tatyana Pivina, Rafał Podeszwa, Alastair J. A. Price, Louise S. Price, Sarah L. Price, Michael R. Probert, Angeles Pulido, Gunjan Rajendra Ramteke, Atta Ur Rehman, Susan M. Reutzel-Edens, Jutta Rogal, Marta J. Ross, Adrian F. Rumson, Ghazala Sadiq, Zeinab M. Saeed, Alireza Salimi, Matteo Salvalaglio, Leticia Sanders de Almada, Kiran Sasikumar, Sivakumar Sekharan, Cheng Shang, Kenneth Shankland, Kotaro Shinohara, Baimei Shi, Xuekun Shi, A. Geoffrey Skillman, Hongxing Song, Nina Strasser, Jacco van de Streek, Isaac J. Sugden, Guangxu Sun, Krzysztof Szalewicz, Benjamin I. Tan, Lu Tan, Frank Tarczynski, Christopher R. Taylor, Alexandre Tkatchenko, Rithwik Tom, Mark E. Tuckerman, Yohei Utsumi, Leslie Vogt-Maranto, Jake Weatherston, Luke J. Wilkinson, Robert D. Willacy, Lukasz Wojtas, Grahame R. Woollam, Zhuocen Yang, Etsuo Yonemochi, Xin Yue, Qun Zeng, Yizu Zhang, Tian Zhou, Yunfei Zhou, Roman Zubatyuk and Jason C. Cole
Acta Crystallogr B Struct Sci Cryst Eng Mater, 2024, 80, 517
DOI: 10.1107/S2052520624007492

Michelle B. Mills, Harrison K. S. Young, Gabriele Wehrle, Willem R. Verduyn, Xibo Feng, Paul D. Boyle, Pierre Dechambenoit, Erin R. Johnson and Kathryn E. Preuss
Crystal Growth & Design, 2021, 21, 5669
DOI: 10.1021/acs.cgd.1c00520

Pietro Sacchi, Sarah E. Wright, Petros Neoptolemou, Giulio I. Lampronti, Ashwin Kumar Rajagopalan, Weronika Kras, Caitlin L. Evans, Paul Hodgkinson and Aurora J. Cruz-Cabeza
Proc. Natl. Acad. Sci. U.S.A., 2024, 121
DOI: 10.1073/pnas.2319127121

Xiaolong Zhu, Andrew W. Kelly, Tuyen Cao, Luca Iuzzolino, Fabia Gozzo, Mathilde Reinle-Schmitt, Lee Robison, Anisha Patel and Alfred Y. Lee
Crystal Growth & Design, 2024
DOI: 10.1021/acs.cgd.4c01078

Mariana Rossi, Piero Gasparotto and Michele Ceriotti
Phys. Rev. Lett., 2016, 117
DOI: 10.1103/PhysRevLett.117.115702

Aleksandr S. Dubok and Denis A. Rychkov
Crystals, 2025, 15, 274
DOI: 10.3390/cryst15030274

Eric C. Dybeck, Nathan S. Abraham, Natalie P. Schieber and Michael R. Shirts
Crystal Growth & Design, 2017, 17, 1775
DOI: 10.1021/acs.cgd.6b01762

Liliana Mazur, Katarzyna N. Jarzembska, Radosław Kamiński, Anna A. Hoser, Anders Ø. Madsen, Edyta Pindelska and Monika Zielińska-Pisklak
Crystal Growth & Design, 2016, 16, 3101
DOI: 10.1021/acs.cgd.5b01673

Christopher R. Taylor and Graeme M. Day
Crystal Growth & Design, 2018, 18, 892
DOI: 10.1021/acs.cgd.7b01375

Martin R. Ward, Christopher R. Taylor, Matthew T. Mulvee, Giulio I. Lampronti, Ana M. Belenguer, Jonathan W. Steed, Graeme M. Day and Iain D. H. Oswald
Crystal Growth & Design, 2023, 23, 7217
DOI: 10.1021/acs.cgd.3c00641

Johannes Hoja, Anthony M. Reilly and Alexandre Tkatchenko
WIREs Comput Mol Sci, 2017, 7
DOI: 10.1002/wcms.1294

Zheng-Hao Li, Zheng Cheng, Jianglei Zhang, Xue-Yuan Guo, Yang Li, Shu-Chao Gong, Guangdong Chen, Ning-Ning Zhang, Junhu Zhang, Chuipeng Kong, Irshad Hussain, Kun Liu and Yang Yang
Crystal Growth & Design, 2025, 25, 10188
DOI: 10.1021/acs.cgd.5c01206

Le-Ping Miao, Bei-Dou Liang, Tong Jin, Xiang-Bin Han and Wen Zhang
Crystal Growth & Design, 2021, 21, 2589
DOI: 10.1021/acs.cgd.0c01708

David H. Case, Josh E. Campbell, Peter J. Bygrave and Graeme M. Day
J. Chem. Theory Comput., 2016, 12, 910
DOI: 10.1021/acs.jctc.5b01112

Amit Kadan, Kevin Ryczko, Andrew Wildman, Rodrigo Wang, Adrian Roitberg and Takeshi Yamazaki
J. Chem. Theory Comput., 2023, 19, 9388
DOI: 10.1021/acs.jctc.3c00853

Jahid Kabir Rony, Md Saiduzzaman, Ayman A. Aly, Alsharef Mohammad, Ankur Chowdhury, Omar Alsalmi, Mohd Taukeer Khan, Dongjin Choi and Noureddine Elboughdiri
Chinese Journal of Physics, 2026
DOI: 10.1016/j.cjph.2026.03.011

Cameron Cook and Gregory J. O. Beran
The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0032649

Matthew L. Brown, Bienfait K. Isamura, Jonathan M. Skelton and Paul L. A. Popelier
J. Chem. Theory Comput., 2024, 20, 5994
DOI: 10.1021/acs.jctc.4c00402

Atreyee Banerjee, Dipti Jasrasaria, Samuel P. Niblett and David J. Wales
J. Phys. Chem. A, 2021, 125, 3776
DOI: 10.1021/acs.jpca.1c00903

Sangseok Lee, Seo Young Hwang, Haeri Lee and Ok-Sang Jung
Crystal Growth & Design, 2018, 18, 1278
DOI: 10.1021/acs.cgd.7b01718

Turza Alexandru, Miclaus O. Maria, Zarbo Liviu, David Maria, Kacso Irina and Borodi Gheorghe
Journal of Molecular Structure, 2021, 1241, 130682
DOI: 10.1016/j.molstruc.2021.130682

Emily J. Wu, Andrew W. Kelly, Luca Iuzzolino, Alfred Y. Lee and Xiaolong Zhu
Angew Chem Int Ed, 2024, 63
DOI: 10.1002/anie.202406214

Wenhao Sun, Stephen T. Dacek, Shyue Ping Ong, Geoffroy Hautier, Anubhav Jain, William D. Richards, Anthony C. Gamst, Kristin A. Persson and Gerbrand Ceder
Sci. Adv., 2016, 2
DOI: 10.1126/sciadv.1600225

Mark D. Eddleston, Katarzyna E. Hejczyk, Andrew M. C. Cassidy, Hugh P. G. Thompson, Graeme M. Day and William Jones
Crystal Growth & Design, 2015, 15, 2514
DOI: 10.1021/acs.cgd.5b00295

Manjeet Singh and Deepak Chopra
Crystal Growth & Design, 2018, 18, 6670
DOI: 10.1021/acs.cgd.8b00918

Rebecca L. Greenaway, Valentina Santolini, Angeles Pulido, Marc A. Little, Ben M. Alston, Michael E. Briggs, Graeme M. Day, Andrew I. Cooper and Kim E. Jelfs
Angew Chem Int Ed, 2019, 58, 16275
DOI: 10.1002/anie.201909237

Gregory J. O. Beran
Chem. Rev., 2016, 116, 5567
DOI: 10.1021/acs.chemrev.5b00648

Caroline T. Sargent, Derek P. Metcalf, Zachary L. Glick, Carlos H. Borca and C. David Sherrill
The Journal of Chemical Physics, 2023, 158
DOI: 10.1063/5.0141872

Peiyu Zhang, Geoffrey P. F. Wood, Jian Ma, Mingjun Yang, Yang Liu, Guangxu Sun, Yide A. Jiang, Bruno C. Hancock and Shuhao Wen
Crystal Growth & Design, 2018, 18, 6891
DOI: 10.1021/acs.cgd.8b01098

Rithwik Tom, Timothy Rose, Imanuel Bier, Harriet O’Brien, Álvaro Vázquez-Mayagoitia and Noa Marom
Computer Physics Communications, 2020, 250, 107170
DOI: 10.1016/j.cpc.2020.107170

Johannes Hoja, Alexander List and A. Daniel Boese
J. Chem. Theory Comput., 2024, 20, 357
DOI: 10.1021/acs.jctc.3c01082

Gregory J. O. Beran, Sarah E. Wright, Chandler Greenwell and Aurora J. Cruz-Cabeza
The Journal of Chemical Physics, 2022, 156
DOI: 10.1063/5.0088027

Cody Kunka, Amnaya Awasthi and Ghatu Subhash
Scripta Materialia, 2017, 138, 32
DOI: 10.1016/j.scriptamat.2017.05.030

Norbert M. Villeneuve, Joshua Dickman, Thierry Maris, Graeme M. Day and James D. Wuest
Crystal Growth & Design, 2023, 23, 273
DOI: 10.1021/acs.cgd.2c00992

Avital Wagner, Adam Hill, Tali Lemcoff, Eynav Livne, Noam Avtalion, Nicola Casati, Benson M. Kariuki, Ellen R. Graber, Kenneth D. M. Harris, Aurora J. Cruz-Cabeza and Benjamin A. Palmer
Chem. Mater., 2024
DOI: 10.1021/acs.chemmater.4c01771

Nathan S. Abraham and Michael R. Shirts
J. Chem. Theory Comput., 2020, 16, 6503
DOI: 10.1021/acs.jctc.0c00570

A. A. Anisimov and I. V. Ananyev
Russ Chem Bull, 2021, 70, 1429
DOI: 10.1007/s11172-021-3236-x

Anus Manzoor and Dilpuneet S. Aidhy
Materialia, 2020, 12, 100804
DOI: 10.1016/j.mtla.2020.100804

Alessandro Landi
J. Phys. Chem. C, 2019, 123, 18804
DOI: 10.1021/acs.jpcc.9b04252

Caitlin E. Shields, Xue Wang, Thomas Fellowes, Rob Clowes, Linjiang Chen, Graeme M. Day, Anna G. Slater, John W. Ward, Marc A. Little and Andrew I. Cooper
Angewandte Chemie, 2023, 135
DOI: 10.1002/ange.202303167

Sofiane Saouane and Francesca Fabbiani
Crystals, 2015, 6, 2
DOI: 10.3390/cryst6010002

B. Dittrich, L. E. Connor, F. P. A. Fabbiani and P. Piechon
IUCrJ, 2024, 11, 347
DOI: 10.1107/S2052252524002641

Nathan S. Abraham and Michael R. Shirts
J. Chem. Theory Comput., 2018, 14, 5904
DOI: 10.1021/acs.jctc.8b00460

Hannes K. Buchholz, Rebecca K. Hylton, Jan Gerit Brandenburg, Andreas Seidel-Morgenstern, Heike Lorenz, Matthias Stein and Sarah L. Price
Crystal Growth & Design, 2017, 17, 4676
DOI: 10.1021/acs.cgd.7b00582

Christopher Golz and Anna Krawczuk
Crystal Growth & Design, 2023, 23, 7504
DOI: 10.1021/acs.cgd.3c00981

Matthew L. Brown, Jonathan M. Skelton and Paul L. A. Popelier
J. Phys. Chem. A, 2023, 127, 1702
DOI: 10.1021/acs.jpca.2c06566

Tomislav Stolar, Stipe Lukin, Josip Požar, Mirta Rubčić, Graeme M. Day, Ivana Biljan, Dubravka Šišak Jung, Gordan Horvat, Krunoslav Užarević, Ernest Meštrović and Ivan Halasz
Crystal Growth & Design, 2016, 16, 3262
DOI: 10.1021/acs.cgd.6b00243

Thomas J. Gately, Cameron Cook, Raghad Almuzarie, Imadul Islam, Zachary Gardner, Robbie J. Iuliucci, Rabih O. Al-Kaysi, Gregory J. O. Beran and Christopher J. Bardeen
Crystal Growth & Design, 2022, 22, 7298
DOI: 10.1021/acs.cgd.2c00930

Christopher J. H. Smalley, Colan E. Hughes, Mariana Hildebrand, Ruth Aizen, Melanie Bauer, Akihito Yamano, Davide Levy, Simcha K. Mirsky, Natan T. Shaked, Mark T. Young, Ute Kolb, Ehud Gazit, Leeor Kronik and Kenneth D. M. Harris
Crystal Growth & Design, 2024, 24, 6256
DOI: 10.1021/acs.cgd.4c00480

Abdel Rahman Al Ahmad, Thierry Maris, Christian Pellerin and James D. Wuest
Crystal Growth & Design, 2023, 23, 7472
DOI: 10.1021/acs.cgd.3c00884

Mingjun Yang, Eric Dybeck, Guangxu Sun, Chunwang Peng, Brian Samas, Virginia M. Burger, Qun Zeng, Yingdi Jin, Michael A. Bellucci, Yang Liu, Peiyu Zhang, Jian Ma, Yide Alan Jiang, Bruno C. Hancock, Shuhao Wen and Geoffrey P. F. Wood
Crystal Growth & Design, 2020, 20, 5211
DOI: 10.1021/acs.cgd.0c00422

Pierre Thureau, Simone Sturniolo, Miri Zilka, Fabio Ziarelli, Stéphane Viel, Jonathan R. Yates and Giulia Mollica
Magnetic Reson in Chemistry, 2019, 57, 256
DOI: 10.1002/mrc.4848

David H. Case, Vijay K. Srirambhatla, Rui Guo, Rona E. Watson, Louise S. Price, Hector Polyzois, Jeremy K. Cockcroft, Alastair J. Florence, Derek A. Tocher and Sarah L. Price
Crystal Growth & Design, 2018, 18, 5322
DOI: 10.1021/acs.cgd.8b00765

Gregory J. O. Beran, Joshua D. Hartman and Yonaton N. Heit
Acc. Chem. Res., 2016, 49, 2501
DOI: 10.1021/acs.accounts.6b00404

Doris E. Braun, Jennifer A. McMahon, Rajni M. Bhardwaj, Jonas Nyman, Marcus A. Neumann, Jacco van de Streek and Susan M. Reutzel-Edens
Crystal Growth & Design, 2019, 19, 2947
DOI: 10.1021/acs.cgd.9b00162

Kamal Singh Nayal, Dana O’Connor, Roman Zubatyuk, Dylan M. Anstine, Yi Yang, Rithwik Tom, Wenda Deng, Kehan Tang, Noa Marom and Olexandr Isayev
Crystal Growth & Design, 2025, 25, 9092
DOI: 10.1021/acs.cgd.5c01001

Rithwik Tom, Siyu Gao, Yi Yang, Kaiji Zhao, Imanuel Bier, Eric A. Buchanan, Alexandr Zaykov, Zdeněk Havlas, Josef Michl and Noa Marom
Chem. Mater., 2023, 35, 1373
DOI: 10.1021/acs.chemmater.2c03444

Bryan A. Rosales, Kelly Schutt, Joseph J. Berry and Lance M. Wheeler
ACS Energy Lett., 2023, 8, 1705
DOI: 10.1021/acsenergylett.2c02698

Kartik Kamat, Rui Guo, Susan M. Reutzel-Edens, Sarah L. Price and Baron Peters
The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0024727

Olga Egorova, Roohollah Hafizi, David C. Woods and Graeme M. Day
J. Phys. Chem. A, 2020, 124, 8065
DOI: 10.1021/acs.jpca.0c05006

Pralok K. Samanta, Christian J. Burnham and Niall J. English
Crystals, 2020, 10, 40
DOI: 10.3390/cryst10010040

Boris Averkiev, Rohan Isaac, Evgheni V. Jucov, Victor N. Khrustalev, Christian Kloc, Laurie E. McNeil and Tatiana V. Timofeeva
Crystal Growth & Design, 2018, 18, 4095
DOI: 10.1021/acs.cgd.8b00501

Adam Hill, Weronika Kras, Fragkoulis Theodosiou, Monika Wanat, Daniel Lee and Aurora J. Cruz-Cabeza
J. Am. Chem. Soc., 2023, 145, 20562
DOI: 10.1021/jacs.3c07105

Ryther Anderson and Diego A. Gómez-Gualdrón
Chem. Mater., 2020, 32, 8106
DOI: 10.1021/acs.chemmater.0c00744

Tingting Meng, Fangxia Qiao, Shijie Ma, Ting Gao, Li Li, Yanhui Hou and Jianhong Yang
Drug Development and Industrial Pharmacy, 2021, 47, 1867
DOI: 10.1080/03639045.2022.2061988

Sevval Efe, Carsten Schauerte and Klaus Merz
Crystal Growth & Design, 2022, 22, 2272
DOI: 10.1021/acs.cgd.1c01356

Cody J. Perry, Sebastian A. Ramos, Maria C. Phelps, Leonard J. Mueller and Gregory J. O. Beran
J. Am. Chem. Soc., 2025, 147, 26865
DOI: 10.1021/jacs.5c08442

A. Ben Fredj and G. M. Day
J Mol Model, 2015, 21
DOI: 10.1007/s00894-015-2756-4

Yuriy Abramov, Guangxu Sun, Yunfei Zhou, Mingjun Yang, Qiao Zeng and Zhe Shen
Crystal Growth & Design, 2019, 19, 7132
DOI: 10.1021/acs.cgd.9b00989

Barbara M. T. C. Peluzo, Rahul Meena, Luca Catalano, Guillaume Schweicher and Michael T. Ruggiero
Angew Chem Int Ed, 2025, 64
DOI: 10.1002/anie.202507566

Katarzyna Trzeciak, Marta K. Dudek and Marek J. Potrzebowski
Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202402683

S. Hutsch and F. Ortmann
npj Comput Mater, 2024, 10
DOI: 10.1038/s41524-024-01397-1

Farren Curtis, Xiaopeng Wang and Noa Marom
Acta Crystallogr B Struct Sci Cryst Eng Mater, 2016, 72, 562
DOI: 10.1107/S2052520616009227

Yansong Hao, Gangamallaiah Velpula, Martin Kaltenegger, Wolfgang Rao Bodlos, François Vibert, Kunal S. Mali, Steven De Feyter, Roland Resel, Yves Henri Geerts, Sandra Van Aert, David Beljonne and Roberto Lazzaroni
Chem. Mater., 2022, 34, 2238
DOI: 10.1021/acs.chemmater.1c04038

Jessica L. McKinley and Gregory J. O. Beran
J. Chem. Theory Comput., 2019, 15, 5259
DOI: 10.1021/acs.jctc.9b00481

Liliana Mazur, Anna E. Koziol, Katarzyna N. Jarzembska, Renata Paprocka and Bożena Modzelewska-Banachiewicz
Crystal Growth & Design, 2017, 17, 2104
DOI: 10.1021/acs.cgd.7b00080

Norman Lu, Chih-Chieh Kung, Jia-Yu Huang, Yu-Xuan Li, Chung-Kuang Yang, Yuh-Sheng Wen and Ling-Kang Liu
Acta Crystallogr C Struct Chem, 2018, 74, 760
DOI: 10.1107/S2053229618005715

Andrea Lorenzoni, Michele Muccini and Francesco Mercuri
Advcd Theory and Sims, 2019, 2
DOI: 10.1002/adts.201900156

Li Zhao, Chengxi Zhao, Congyan Liu, Zhilin Xiang, Chiran Wang, Songlin Cui, Linjiang Chen and Bo Liu
Nat Commun, 2026
DOI: 10.1038/s41467-026-69433-w

Mateusz Mojsak, Filippo Bodo, Alessandro Erba, Adam A. L. Michalchuk and Elfi Kraka
J. Chem. Theory Comput., 2026
DOI: 10.1021/acs.jctc.6c00097

Albert Hofstetter, Martins Balodis, Federico M. Paruzzo, Cory M. Widdifield, Gabriele Stevanato, Arthur C. Pinon, Peter J. Bygrave, Graeme M. Day and Lyndon Emsley
J. Am. Chem. Soc., 2019, 141, 16624
DOI: 10.1021/jacs.9b03908

Matthias Stein and Madalen Heimsaat
Crystals, 2019, 9, 665
DOI: 10.3390/cryst9120665

Chengwei Li, Jialiang Zhong, Baohu Liu, Tao Yang, Binhua Lv and Youfu Luo
ACS Omega, 2021, 6, 5532
DOI: 10.1021/acsomega.0c05908

Reinhard J. Maurer, Christoph Freysoldt, Anthony M. Reilly, Jan Gerit Brandenburg, Oliver T. Hofmann, Torbjörn Björkman, Sébastien Lebègue and Alexandre Tkatchenko
Annu. Rev. Mater. Res., 2019, 49, 1
DOI: 10.1146/annurev-matsci-070218-010143

GuangXu Sun, Xuetao Liu, Yuriy A. Abramov, Sten O. Nilsson Lill, Chao Chang, Virginia Burger and Anders Broo
Crystal Growth & Design, 2021, 21, 1972
DOI: 10.1021/acs.cgd.0c01266

Joseph C. Bear, Ronen E. Ghosh and Jeremy K. Cockcroft
Crystal Growth & Design, 2024, 24, 3021
DOI: 10.1021/acs.cgd.4c00134

Jacco van de Streek, Hanno Dietrich, Dzmitry Firaha, Martin Ludwig, Alexander Ovchinnikov, Kiran Sasikumar, Antonio G. DiPasquale, Luca Iuzzolino, Andrew W. Kelly, Pierre Lafarguette, Alfred Y. Lee, Benoît Robert, Grahame R. Woollam and Marcus A. Neumann
J. Am. Chem. Soc., 2025, 147, 46886
DOI: 10.1021/jacs.5c08933

Imogen L. Christopher, Adam A. L. Michalchuk, Colin R. Pulham and Carole A. Morrison
Front. Chem., 2021, 9
DOI: 10.3389/fchem.2021.726357

Marcin Modrzejewski, Sirous Yourdkhani and Jiří Klimeš
J. Chem. Theory Comput., 2020, 16, 427
DOI: 10.1021/acs.jctc.9b00979

Anthony E Phillips and Helen C Walker
J. Phys. Energy, 2024, 6, 011001
DOI: 10.1088/2515-7655/ad0d00

Mohammed Rahman, Hugh R. W. Dannatt, Charles D. Blundell, Leslie P. Hughes, Helen Blade, Jake Carson, Ben P. Tatman, Steven T. Johnston and Steven P. Brown
J. Phys. Chem. A, 2024, 128, 1793
DOI: 10.1021/acs.jpca.3c07732

Aaron J. Nessler, Okimasa Okada, Yuya Kinoshita, Koki Nishimura, Hiroomi Nagata, Kaori Fukuzawa, Etsuo Yonemochi and Michael J. Schnieders
Crystal Growth & Design, 2024, 24, 3205
DOI: 10.1021/acs.cgd.3c01358

Yonaton N. Heit and Gregory J. O. Beran
Acta Crystallogr B Struct Sci Cryst Eng Mater, 2016, 72, 514
DOI: 10.1107/S2052520616005382

Chengxi Zhao and Linjiang Chen
Sci. Sin.-Chim, 2025, 55, 1769
DOI: 10.1360/SSC-2025-0096

Miri Zilka, Jonathan R. Yates and Steven P. Brown
Magnetic Reson in Chemistry, 2019, 57, 191
DOI: 10.1002/mrc.4789

Isaac J. Sugden, Doris E. Braun, David H. Bowskill, Claire S. Adjiman and Constantinos C. Pantelides
Crystal Growth & Design, 2022, 22, 4513
DOI: 10.1021/acs.cgd.2c00433

Sarah R. Whittleton, A. Otero-de-la-Roza and Erin R. Johnson
J. Chem. Theory Comput., 2017, 13, 441
DOI: 10.1021/acs.jctc.6b00679

Mirjana M. Radanović, Ljiljana S. Vojinović-Ješić, Niko S. Radulović, Vidak N. Raičević, Vukadin M. Leovac and Marko V. Rodić
Organics, 2024, 5, 623
DOI: 10.3390/org5040033

Mackenzie Labine-Romain, Sabrina Beckmann, Mohan Bhadbhade, Saroj Bhattacharyya, Michael Manefield, Christopher E. Marjo and Anne M. Rich
Australian Journal of Chemistry, 2017, 70, 1032
DOI: 10.1071/CH17141

Federica Bravetti, Simone Bordignon, Edith Alig, Daniel Eisenbeil, Lothar Fink, Carlo Nervi, Roberto Gobetto, Martin U. Schmidt and Michele R. Chierotti
Chemistry A European J, 2022, 28
DOI: 10.1002/chem.202103589

Michele Cutini, Bartolomeo Civalleri, Marta Corno, Roberto Orlando, Jan Gerit Brandenburg, Lorenzo Maschio and Piero Ugliengo
J. Chem. Theory Comput., 2016, 12, 3340
DOI: 10.1021/acs.jctc.6b00304

Farren Curtis, Xiayue Li, Timothy Rose, Álvaro Vázquez-Mayagoitia, Saswata Bhattacharya, Luca M. Ghiringhelli and Noa Marom
J. Chem. Theory Comput., 2018, 14, 2246
DOI: 10.1021/acs.jctc.7b01152

Sean T. Holmes, Cameron S. Vojvodin and Robert W. Schurko
J. Phys. Chem. A, 2020, 124, 10312
DOI: 10.1021/acs.jpca.0c06372

Eric C. Dybeck, Natalie P. Schieber and Michael R. Shirts
J. Chem. Theory Comput., 2016, 12, 3491
DOI: 10.1021/acs.jctc.6b00397

Jacqueline Falk, Detlef Hofmann and Klaus Merz
IUCrJ, 2018, 5, 569
DOI: 10.1107/S2052252518009995

Anthony M. Reilly, Richard I. Cooper, Claire S. Adjiman, Saswata Bhattacharya, A. Daniel Boese, Jan Gerit Brandenburg, Peter J. Bygrave, Rita Bylsma, Josh E. Campbell, Roberto Car, David H. Case, Renu Chadha, Jason C. Cole, Katherine Cosburn, Herma M. Cuppen, Farren Curtis, Graeme M. Day, Robert A. DiStasio Jr, Alexander Dzyabchenko, Bouke P. van Eijck, Dennis M. Elking, Joost A. van den Ende, Julio C. Facelli, Marta B. Ferraro, Laszlo Fusti-Molnar, Christina-Anna Gatsiou, Thomas S. Gee, René de Gelder, Luca M. Ghiringhelli, Hitoshi Goto, Stefan Grimme, Rui Guo, Detlef W. M. Hofmann, Johannes Hoja, Rebecca K. Hylton, Luca Iuzzolino, Wojciech Jankiewicz, Daniël T. de Jong, John Kendrick, Niek J. J. de Klerk, Hsin-Yu Ko, Liudmila N. Kuleshova, Xiayue Li, Sanjaya Lohani, Frank J. J. Leusen, Albert M. Lund, Jian Lv, Yanming Ma, Noa Marom, Artëm E. Masunov, Patrick McCabe, David P. McMahon, Hugo Meekes, Michael P. Metz, Alston J. Misquitta, Sharmarke Mohamed, Bartomeu Monserrat, Richard J. Needs, Marcus A. Neumann, Jonas Nyman, Shigeaki Obata, Harald Oberhofer, Artem R. Oganov, Anita M. Orendt, Gabriel I. Pagola, Constantinos C. Pantelides, Chris J. Pickard, Rafal Podeszwa, Louise S. Price, Sarah L. Price, Angeles Pulido, Murray G. Read, Karsten Reuter, Elia Schneider, Christoph Schober, Gregory P. Shields, Pawanpreet Singh, Isaac J. Sugden, Krzysztof Szalewicz, Christopher R. Taylor, Alexandre Tkatchenko, Mark E. Tuckerman, Francesca Vacarro, Manolis Vasileiadis, Alvaro Vazquez-Mayagoitia, Leslie Vogt, Yanchao Wang, Rona E. Watson, Gilles A. de Wijs, Jack Yang, Qiang Zhu and Colin R. Groom
Acta Crystallogr B Struct Sci Cryst Eng Mater, 2016, 72, 439
DOI: 10.1107/S2052520616007447

Lukas Hörmann, Andreas Jeindl, Alexander T. Egger, Michael Scherbela and Oliver T. Hofmann
Computer Physics Communications, 2019, 244, 143
DOI: 10.1016/j.cpc.2019.06.010

Eric C. Dybeck, Andrew Thiel, Michael J. Schnieders, Frank C. Pickard, Geoffrey P.F. Wood, Joseph F. Krzyzaniak and Bruno C. Hancock
Crystal Growth & Design, 2023, 23, 142
DOI: 10.1021/acs.cgd.2c00832

Mathieu Guerain, Hubert Chevreau, Erik Elkaim, Yannick Guinet, Laurent Paccou, Florence Danède, Alain Hedoux and Frederic Affouard
Acta Crystallogr C Struct Chem, 2025, 81, 658
DOI: 10.1107/S2053229625008952

Caitlin E. Shields, Xue Wang, Thomas Fellowes, Rob Clowes, Linjiang Chen, Graeme M. Day, Anna G. Slater, John W. Ward, Marc A. Little and Andrew I. Cooper
Angew Chem Int Ed, 2023, 62
DOI: 10.1002/anie.202303167

Jetnipat Songkerdthong, Phimphaka Harding and David J. Harding
Acta Crystallogr C Struct Chem, 2020, 76, 921
DOI: 10.1107/S205322962001164X

Khanh Ngoc Pham, Marcin Modrzejewski and Jiří Klimeš
The Journal of Chemical Physics, 2025, 163
DOI: 10.1063/5.0292113

Aina Semjonova and Agris Bērziņš
Crystals, 2022, 12, 1738
DOI: 10.3390/cryst12121738

Jessica L. Andrews, Sten O. Nilsson Lill, Stefanie Freitag-Pohl, David C. Apperley, Dmitry S. Yufit, Andrei S. Batsanov, Matthew T. Mulvee, Katharina Edkins, James F. McCabe, David J. Berry, Michael R. Probert and Jonathan W. Steed
Crystal Growth & Design, 2021, 21, 7150
DOI: 10.1021/acs.cgd.1c01009

Rebecca K. Hylton, Graham J. Tizzard, Terence L. Threlfall, Amy L. Ellis, Simon J. Coles, Colin C. Seaton, Eric Schulze, Heike Lorenz, Andreas Seidel-Morgenstern, Matthias Stein and Sarah L. Price
J. Am. Chem. Soc., 2015, 137, 11095
DOI: 10.1021/jacs.5b05938

R. Alex Mayo, Alastair J. A. Price, Alberto Otero-de-la-Roza and Erin R. Johnson
Acta Crystallogr B Struct Sci Cryst Eng Mater, 2024, 80, 595
DOI: 10.1107/S2052520624002774

Andrew O. F. Jones, Basab Chattopadhyay, Yves H. Geerts and Roland Resel
Adv Funct Materials, 2016, 26, 2233
DOI: 10.1002/adfm.201503169

Kartik Kamat and Baron Peters
J. Phys. Chem. Lett., 2017, 8, 655
DOI: 10.1021/acs.jpclett.6b02795

Jiri Brus, Jiri Czernek, Libor Kobera, Martina Urbanova, Sabina Abbrent and Michal Husak
Crystal Growth & Design, 2016, 16, 7102
DOI: 10.1021/acs.cgd.6b01341

Jie Chen, Weiyu Xie, Kaihang Li and Yi-Yang Sun
Journal of Energetic Materials, 2022, 40, 326
DOI: 10.1080/07370652.2021.1877851

Luc M. LeBlanc, Alberto Otero-de-la-Roza and Erin R. Johnson
J. Chem. Theory Comput., 2018, 14, 2265
DOI: 10.1021/acs.jctc.7b01179

Svetlana Blokhina, Marina Ol’khovich and Angelica Sharapova
The Journal of Chemical Thermodynamics, 2025, 201, 107400
DOI: 10.1016/j.jct.2024.107400

Watit Sontising and Gregory J. O. Beran
Phys. Rev. Materials, 2019, 3
DOI: 10.1103/PhysRevMaterials.3.095002

Sulay Saha, Prashant Kumar Gupta and Raj Ganesh S. Pala
WIREs Energy & Environment, 2021, 10
DOI: 10.1002/wene.389

Adam Lahouari, Jutta Rogal and Mark E. Tuckerman
J. Chem. Theory Comput., 2026, 22, 305
DOI: 10.1021/acs.jctc.5c01610

Cameron J. Cook, Cody J. Perry and Gregory J. O. Beran
J. Phys. Chem. Lett., 2023, 14, 6823
DOI: 10.1021/acs.jpclett.3c01676

Cai Y. Ma, Dawn Geatches, Ya-Wen Hsiao, Ana Kwokal and Kevin J. Roberts
Crystal Growth & Design, 2023, 23, 4522
DOI: 10.1021/acs.cgd.3c00294

Alexandra Pák, Matthew L. Brown and Paul L. A. Popelier
Acta Crystallogr A Found Adv, 2025, 81, 36
DOI: 10.1107/S2053273324010921

Lídia Bofill, Dafne de Sande, Rafael Barbas and Rafel Prohens
Crystal Growth & Design, 2019, 19, 2552
DOI: 10.1021/acs.cgd.9b00374

Daniel Komisarek, Fulya Demirbas, Takin Haj Hassani Sohi, Klaus Merz, Carsten Schauerte and Vera Vasylyeva
Pharmaceutics, 2023, 15, 2299
DOI: 10.3390/pharmaceutics15092299

Sergey V. Bondarchuk
FirePhysChem, 2021, 1, 97
DOI: 10.1016/j.fpc.2021.05.001

Andreas Jeindl, Lukas Hörmann and Oliver T. Hofmann
Applied Surface Science, 2022, 575, 151687
DOI: 10.1016/j.apsusc.2021.151687

Bozhu Chen and Xin Xu
J. Chem. Theory Comput., 2020, 16, 4271
DOI: 10.1021/acs.jctc.0c00232

Doris E. Braun, Katharina Raabe, Anna Schneeberger, Volker Kahlenberg and Ulrich J. Griesser
Molecules, 2017, 22, 2238
DOI: 10.3390/molecules22122238

Qiang Zhu and Shinnosuke Hattori
Journal of Materials Research, 2023, 38, 19
DOI: 10.1557/s43578-022-00698-9

Sajesh P. Thomas, Peter R. Spackman, Dylan Jayatilaka and Mark A. Spackman
J. Chem. Theory Comput., 2018, 14, 1614
DOI: 10.1021/acs.jctc.7b01200

Cory M. Widdifield, Navjot Kaur and Khoa Minh Nghi Nguyen
J. Phys. Chem. A, 2025, 129, 3722
DOI: 10.1021/acs.jpca.5c00025

Bruno F. E. Matarèse
BioChem, 2026, 6, 2
DOI: 10.3390/biochem6010002

Rebecca L. Greenaway, Valentina Santolini, Angeles Pulido, Marc A. Little, Ben M. Alston, Michael E. Briggs, Graeme M. Day, Andrew I. Cooper and Kim E. Jelfs
Angewandte Chemie, 2019, 131, 16421
DOI: 10.1002/ange.201909237

Carl H. Fleischer, Sean T. Holmes, Xinsong Lin and Robert W. Schurko
Solid State Nuclear Magnetic Resonance, 2025, 140, 102034
DOI: 10.1016/j.ssnmr.2025.102034

Lily M. Hunnisett, Nicholas Francia, Jonas Nyman, Nathan S. Abraham, Srinivasulu Aitipamula, Tamador Alkhidir, Mubarak Almehairbi, Andrea Anelli, Dylan M. Anstine, John E. Anthony, Joseph E. Arnold, Faezeh Bahrami, Michael A. Bellucci, Gregory J. O. Beran, Rajni M. Bhardwaj, Raffaello Bianco, Joanna A. Bis, A. Daniel Boese, James Bramley, Doris E. Braun, Patrick W. V. Butler, Joseph Cadden, Stephen Carino, Ctirad Červinka, Eric J. Chan, Chao Chang, Sarah M. Clarke, Simon J. Coles, Cameron J. Cook, Richard I. Cooper, Tom Darden, Graeme M. Day, Wenda Deng, Hanno Dietrich, Antonio DiPasquale, Bhausaheb Dhokale, Bouke P. van Eijck, Mark R. J. Elsegood, Dzmitry Firaha, Wenbo Fu, Kaori Fukuzawa, Nikolaos Galanakis, Hitoshi Goto, Chandler Greenwell, Rui Guo, Jürgen Harter, Julian Helfferich, Johannes Hoja, John Hone, Richard Hong, Michal Hušák, Yasuhiro Ikabata, Olexandr Isayev, Ommair Ishaque, Varsha Jain, Yingdi Jin, Aling Jing, Erin R. Johnson, Ian Jones, K. V. Jovan Jose, Elena A. Kabova, Adam Keates, Paul F. Kelly, Jiří Klimeš, Veronika Kostková, He Li, Xiaolu Lin, Alexander List, Congcong Liu, Yifei Michelle Liu, Zenghui Liu, Ivor Lončarić, Joseph W. Lubach, Jan Ludík, Noa Marom, Hiroyuki Matsui, Alessandra Mattei, R. Alex Mayo, John W. Melkumov, Bruno Mladineo, Sharmarke Mohamed, Zahrasadat Momenzadeh Abardeh, Hari S. Muddana, Naofumi Nakayama, Kamal Singh Nayal, Marcus A. Neumann, Rahul Nikhar, Shigeaki Obata, Dana O'Connor, Artem R. Oganov, Koji Okuwaki, Alberto Otero-de-la-Roza, Sean Parkin, Antonio Parunov, Rafał Podeszwa, Alastair J. A. Price, Louise S. Price, Sarah L. Price, Michael R. Probert, Angeles Pulido, Gunjan Rajendra Ramteke, Atta Ur Rehman, Susan M. Reutzel-Edens, Jutta Rogal, Marta J. Ross, Adrian F. Rumson, Ghazala Sadiq, Zeinab M. Saeed, Alireza Salimi, Kiran Sasikumar, Sivakumar Sekharan, Kenneth Shankland, Baimei Shi, Xuekun Shi, Kotaro Shinohara, A. Geoffrey Skillman, Hongxing Song, Nina Strasser, Jacco van de Streek, Isaac J. Sugden, Guangxu Sun, Krzysztof Szalewicz, Lu Tan, Kehan Tang, Frank Tarczynski, Christopher R. Taylor, Alexandre Tkatchenko, Rithwik Tom, Petr Touš, Mark E. Tuckerman, Pablo A. Unzueta, Yohei Utsumi, Leslie Vogt-Maranto, Jake Weatherston, Luke J. Wilkinson, Robert D. Willacy, Lukasz Wojtas, Grahame R. Woollam, Yi Yang, Zhuocen Yang, Etsuo Yonemochi, Xin Yue, Qun Zeng, Tian Zhou, Yunfei Zhou, Roman Zubatyuk and Jason C. Cole
Acta Crystallogr B Struct Sci Cryst Eng Mater, 2024, 80, 548
DOI: 10.1107/S2052520624008679

Sarah R. Whittleton, A. Otero-de-la-Roza and Erin R. Johnson
J. Chem. Theory Comput., 2017, 13, 5332
DOI: 10.1021/acs.jctc.7b00715

Eric J. Chan and Mark E. Tuckerman
Acta Crystallogr B Struct Sci Cryst Eng Mater, 2024, 80, 575
DOI: 10.1107/S205252062400132X

Matthew R. Ryder, Jefferson Maul, Bartolomeo Civalleri and Alessandro Erba
Advcd Theory and Sims, 2019, 2
DOI: 10.1002/adts.201900093

Campbell F. Mackenzie, Peter R. Spackman, Dylan Jayatilaka and Mark A. Spackman
IUCrJ, 2017, 4, 575
DOI: 10.1107/S205225251700848X

Amrita Chattopadhyay, Adam R. Hill, Sarah E. Wright, Gregory J. O. Beran and Aurora J. Cruz-Cabeza
J. Am. Chem. Soc., 2025, 147, 39192
DOI: 10.1021/jacs.5c09997

Alexander A. Aina, Alston J. Misquitta and Sarah L. Price
The Journal of Chemical Physics, 2017, 147
DOI: 10.1063/1.4999789

Gregory J. O. Beran, Cameron J. Cook and Pablo A. Unzueta
Acta Crystallogr B Struct Sci Cryst Eng Mater, 2024, 80, 606
DOI: 10.1107/S2052520624005043

Jiri Brus, Jiri Czernek, Martin Hruby, Pavel Svec, Libor Kobera, Sabina Abbrent and Martina Urbanova
Macromolecules, 2018, 51, 5364
DOI: 10.1021/acs.macromol.8b00392

Yee Seng Tan, Alberto Otero-de-la-Roza, Mukesh M. Jotani and Edward R. T. Tiekink
Crystal Growth & Design, 2020, 20, 3272
DOI: 10.1021/acs.cgd.0c00082

Johannes Hoja, Hsin-Yu Ko, Marcus A. Neumann, Roberto Car, Robert A. DiStasio and Alexandre Tkatchenko
Sci. Adv., 2019, 5
DOI: 10.1126/sciadv.aau3338

Abeer F. Shunnar, Bhausaheb Dhokale, Durga Prasad Karothu, David H. Bowskill, Isaac J. Sugden, Hector H. Hernandez, Panče Naumov and Sharmarke Mohamed
Chemistry A European J, 2020, 26, 4752
DOI: 10.1002/chem.201904672

Qinglin Wang, Chunyang Guo, Ming-Hui Qi, Bin Zhu, Guo-Bin Ren and Minghuang Hong
Crystal Growth & Design, 2024, 24, 977
DOI: 10.1021/acs.cgd.3c00948

Yi Yang, Rithwik Tom, Jose A. G. L. Wui, Jonathan E. Moussa and Noa Marom
J. Chem. Theory Comput., 2025, 21, 11318
DOI: 10.1021/acs.jctc.5c01080

Qiang Zhu, Alexander G. Shtukenberg, Damien J. Carter, Tang-Qing Yu, Jingxiang Yang, Ming Chen, Paolo Raiteri, Artem R. Oganov, Boaz Pokroy, Iryna Polishchuk, Peter J. Bygrave, Graeme M. Day, Andrew L. Rohl, Mark E. Tuckerman and Bart Kahr
J. Am. Chem. Soc., 2016, 138, 4881
DOI: 10.1021/jacs.6b01120

Masaki Donoshita, Yukihiro Yoshida, Mikihiro Hayashi, Ryuichi Ikeda, Susumu Tanaka, Yasuhisa Yamamura, Kazuya Saito, Shogo Kawaguchi, Kunihisa Sugimoto and Hiroshi Kitagawa
Angewandte Chemie, 2021, 133, 23021
DOI: 10.1002/ange.202107784

Yuriy A. Abramov, Peiyu Zhang, Qiao Zeng, Mingjun Yang, Yang Liu and Sivakumar Sekharan
Crystal Growth & Design, 2020, 20, 1512
DOI: 10.1021/acs.cgd.9b01153

Rahul Nikhar and Krzysztof Szalewicz
Nat Commun, 2022, 13
DOI: 10.1038/s41467-022-30692-y

Marcin Sztylko, Maura Malinska, Vaclav Petricek, Matthias J. Gutmann and Anna A. Hoser
Crystal Growth & Design, 2019, 19, 5132
DOI: 10.1021/acs.cgd.9b00518

Richard L. Marchese Robinson, Kevin J. Roberts and Elaine B. Martin
J Cheminform, 2018, 10
DOI: 10.1186/s13321-018-0298-3

Jamshed Anwar and Dirk Zahn
Advanced Drug Delivery Reviews, 2017, 117, 47
DOI: 10.1016/j.addr.2017.09.017

A. Kerboub, H. Louafi, B. Zaidi and E. Belbacha
JOR, 2025, 21, 263
DOI: 10.15251/JOR.2025.212.263

Eric J. Chan and Marcus A. Neumann
J. Chem. Theory Comput., 2018, 14, 2165
DOI: 10.1021/acs.jctc.7b01073

Li Xu, Yin Li, Peixin Jing, Guohao Xu, Qi Zhou, Yingxiang Cai and Xiaohua Deng
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021, 249, 119309
DOI: 10.1016/j.saa.2020.119309

Husain Adamji, Margaret Stevens, Kevin Grossklaus, Thomas E. Vandervelde and Prashant Deshlahra
Computational Materials Science, 2020, 173, 109401
DOI: 10.1016/j.commatsci.2019.109401

Alberto Otero-de-la-Roza
J Appl Crystallogr, 2024, 57, 1401
DOI: 10.1107/S1600576724007489

Chandler Greenwell and Gregory J. O. Beran
Crystal Growth & Design, 2020, 20, 4875
DOI: 10.1021/acs.cgd.0c00676

Xizhen Li, Xiao Ou, Haowei Rong, Siyong Huang, Jonas Nyman, Lian Yu and Ming Lu
Crystal Growth & Design, 2020, 20, 7093
DOI: 10.1021/acs.cgd.0c01017

Noalle Fellah, Lamia Tahsin, Carolyn Jin Zhang, Bart Kahr, Michael D. Ward and Alexander G. Shtukenberg
Crystal Growth & Design, 2022, 22, 7527
DOI: 10.1021/acs.cgd.2c01065

Joseph E. Arnold and Graeme M. Day
Crystal Growth & Design, 2023, 23, 6149
DOI: 10.1021/acs.cgd.3c00706

Daniel Bischof, Matthias W. Tripp, Sergei I. Ivlev, Ulrich Koert and Gregor Witte
Crystal Growth & Design, 2022, 22, 6857
DOI: 10.1021/acs.cgd.2c01069

Clément Pinetre, Sjoerd W. van Dongen, Clément Brandel, Anne-Sophie Léonard, Maxime D. Charpentier, Valérie Dupray, Kasper Oosterling, Bernard Kaptein, Michel Leeman, Richard M. Kellogg, Joop H. ter Horst and Willem L. Noorduin
J. Am. Chem. Soc., 2025, 147, 8864
DOI: 10.1021/jacs.5c00569

Krystyna Syty, Grzegorz Czekało, Khanh Ngoc Pham and Marcin Modrzejewski
J. Chem. Theory Comput., 2025, 21, 5533
DOI: 10.1021/acs.jctc.5c00428

Christopher R. Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme M. Day and Jonathan W. Steed
J. Am. Chem. Soc., 2020, 142, 16668
DOI: 10.1021/jacs.0c06749

Ahmed M. Aboelenen, Javad Shokraiyan, Simeon Sunday Pama, Jeffrey L. Petersen and Michael P. Jensen
Journal of Organometallic Chemistry, 2024, 1009, 123075
DOI: 10.1016/j.jorganchem.2024.123075

Hannes Kulla, Christian Becker, Adam A. L. Michalchuk, Kevin Linberg, Beate Paulus and Franziska Emmerling
Crystal Growth & Design, 2019, 19, 7271
DOI: 10.1021/acs.cgd.9b01158

Shiyue Yang and Graeme M. Day
Commun Chem, 2022, 5
DOI: 10.1038/s42004-022-00705-4

A. Otero-de-la-Roza, Jason E. Hein and Erin R. Johnson
Crystal Growth & Design, 2016, 16, 6055
DOI: 10.1021/acs.cgd.6b01088

Destiny E. Charlie, Hitler Louis, Goodness J. Ogunwale, Ismail O. Amodu, Providence B. Ashishie, Ernest C. Agwamba and Adedapo S. Adeyinka
Computational Condensed Matter, 2023, 35, e00798
DOI: 10.1016/j.cocom.2023.e00798

Nikolaos Galanakis and Mark E. Tuckerman
Nat Commun, 2024, 15
DOI: 10.1038/s41467-024-53596-5

Nicholas F. Francia, Louise S. Price, Jonas Nyman, Sarah L. Price and Matteo Salvalaglio
Crystal Growth & Design, 2020, 20, 6847
DOI: 10.1021/acs.cgd.0c00918

Shiyue Yang and Graeme M. Day
J. Chem. Theory Comput., 2021, 17, 1988
DOI: 10.1021/acs.jctc.0c01101

Patrick W. V. Butler, Roohollah Hafizi and Graeme M. Day
J. Phys. Chem. A, 2024, 128, 945
DOI: 10.1021/acs.jpca.3c07129

Ethan P. Shapera, Dejan-Krešimir Bučar, Rohit P. Prasankumar and Christoph Heil
npj Comput Mater, 2024, 10
DOI: 10.1038/s41524-024-01355-x

Joseph A. Weatherby, Adrian F. Rumson, Alastair J. A. Price, Alberto Otero de la Roza and Erin R. Johnson
The Journal of Chemical Physics, 2022, 156
DOI: 10.1063/5.0083082

Barbara M. T. C. Peluzo, Rahul Meena, Luca Catalano, Guillaume Schweicher and Michael T. Ruggiero
Angewandte Chemie, 2025, 137
DOI: 10.1002/ange.202507566

Nathan S. Abraham and Michael R. Shirts
Crystal Growth & Design, 2019, 19, 6911
DOI: 10.1021/acs.cgd.9b00547

Emily J. Wu, Andrew W. Kelly, Luca Iuzzolino, Alfred Y. Lee and Xiaolong Zhu
Angewandte Chemie, 2024, 136
DOI: 10.1002/ange.202406214

Aaron Gabriel Nunez Avila, Benoît Deschênes-Simard, Joseph E. Arnold, Mathieu Morency, Daniel Chartrand, Thierry Maris, Gilles Berger, Graeme M. Day, Stephen Hanessian and James D. Wuest
J. Org. Chem., 2022, 87, 6680
DOI: 10.1021/acs.joc.2c00369

Ondřej Socha, Paul Hodgkinson, Cory M. Widdifield, Jonathan R. Yates and Martin Dračínský
J. Phys. Chem. A, 2017, 121, 4103
DOI: 10.1021/acs.jpca.7b02810

Nanna Wahlberg, Anders Ø. Madsen and Kurt V. Mikkelsen
J Mol Model, 2018, 24
DOI: 10.1007/s00894-018-3657-0

Sergey V. Bondarchuk
J. Phys. Chem. C, 2021, 125, 7368
DOI: 10.1021/acs.jpcc.0c11425