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Conor Cleeton, Felipe Lopes de Oliveira, Rodrigo F. Neumann, Amir H. Farmahini, Binquan Luan, Mathias Steiner and Lev Sarkisov
Energy Environ. Sci., 2023, 16, 3899
DOI: 10.1039/D3EE00858D

Jing Wang and Shi-Jie Xie
Phys. Chem. Chem. Phys., 2023, 25, 23100
DOI: 10.1039/D3CP02075D

G. R. Berdiyorov, M. Neek-Amal, I. A. Hussein, M. E. Madjet and F. M. Peeters
J. Mater. Chem. A, 2017, 5, 2110
DOI: 10.1039/C6TA08810D

Taoyi Chen and Thomas A. Manz
RSC Adv., 2019, 9, 36492
DOI: 10.1039/C9RA07327B

Turbasu Sengupta, Thanh Truong Dang, Jin Suk Chung and Sung Gu Kang
New J. Chem., 2019, 43, 16176
DOI: 10.1039/C9NJ02130B

Fuzhen Bi, ChiYung Yam, Chengjie Zhao, Le Liu, Min Zhao, Xiao Zheng and Tonggang Jiu
Phys. Chem. Chem. Phys., 2020, 22, 6239
DOI: 10.1039/D0CP00170H

Gabriele Boschetto and Aida Todri-Sanial
Phys. Chem. Chem. Phys., 2022, 24, 1048
DOI: 10.1039/D1CP04116A

Chaofeng Zhao, Xinjie Ma, Xin Wei, Weiwei Liu, Lu Sun and Yuejie Ai
Environ. Sci.: Nano, 2023, 10, 611
DOI: 10.1039/D2EN01049F

Thomas A. Manz
RSC Adv., 2017, 7, 45552
DOI: 10.1039/C7RA07400J

Nickolas Gantzler, Jackson Geary, Jacob Harvey, R. Eric Sikma, Raphael A. Reyes, Caith E. McKeown, N. Scott Bobbitt, Jason P. Sammon and Dorina F. Sava Gallis
J. Mater. Chem. A, 2026, 14, 3253
DOI: 10.1039/D5TA06940H

Toby J. Blundell, Laurence J. Taylor, Andrew J. Valentine, William Lewis, Alexander J. Blake, Jonathan McMaster and Deborah L. Kays
Chem. Commun., 2020, 56, 8139
DOI: 10.1039/D0CC03559A

Taoyi Chen and Thomas A. Manz
RSC Adv., 2019, 9, 17072
DOI: 10.1039/C9RA00974D

V. Verdinelli, A. Juan, J. M. Marchetti and E. Germán
RSC Adv., 2016, 6, 73566
DOI: 10.1039/C6RA12964A

Robert Shepard, Scott Brennan, Taylor R Juran, Joshua Young and Manuel Smeu
J. Mater. Chem. A, 2022, 10, 18916
DOI: 10.1039/D2TA03938A

Satish Kumar Iyemperumal and N. Aaron Deskins
Phys. Chem. Chem. Phys., 2017, 19, 28788
DOI: 10.1039/C7CP05718K

Do Ngoc Son, Viorel Chihaia and Nguyen Thi Xuan Huynh
RSC Adv., 2025, 15, 1425
DOI: 10.1039/D4RA07861F

Eunji Kim and Yongseon Kim
Dalton Trans., 2022, 51, 18159
DOI: 10.1039/D2DT02943J

Sizhe Liu and Binquan Luan
Nanoscale, 2022, 14, 9466
DOI: 10.1039/D2NR00354F

Guilherme K. Inui, Rafael Besse, José E. González and Juarez L. F. Da Silva
Phys. Chem. Chem. Phys., 2024, 26, 16719
DOI: 10.1039/D4CP00924J

Swetarekha Ram, Seung-Cheol Lee and Satadeep Bhattacharjee
Phys. Chem. Chem. Phys., 2020, 22, 17960
DOI: 10.1039/D0CP01382J

Hakan Demir, Christopher J. Cramer and J. Ilja Siepmann
Mol. Syst. Des. Eng., 2019, 4, 1125
DOI: 10.1039/C9ME00095J

Joshua J. Brown, Youxiang Shao, Zhuofeng Ke and Alister J. Page
Mater. Adv., 2021, 2, 2398
DOI: 10.1039/D1MA00122A

Thomas A. Manz, Taoyi Chen, Daniel J. Cole, Nidia Gabaldon Limas and Benjamin Fiszbein
RSC Adv., 2019, 9, 19297
DOI: 10.1039/C9RA03003D

Andrew S. Rosen, Sudarshan Vijay and Kristin A. Persson
Chem. Sci., 2023, 14, 1503
DOI: 10.1039/D2SC05772G

Junke Jiang, Feng Liu, Qing Shen and Shuxia Tao
J. Mater. Chem. A, 2021, 9, 12087
DOI: 10.1039/D1TA00955A

Ruihan Wang, Shiqi Wang and Qianji Han
RSC Adv., 2025, 15, 36778
DOI: 10.1039/D5RA06266G

Guiru Wang, Ling Huang, Wei Chen, Jian Zhou and Anmin Zheng
Phys. Chem. Chem. Phys., 2018, 20, 26522
DOI: 10.1039/C8CP04872J

Abdulmujeeb T. Onawole, Ibnelwaleed A. Hussein, Giuliano Carchini, A. Sakhaee-Pour and Golibjon R. Berdiyorov
RSC Adv., 2020, 10, 16669
DOI: 10.1039/D0RA02471F

Yi Ding and Yanli Wang
J. Mater. Chem. C, 2017, 5, 683
DOI: 10.1039/C6TC04657F

Ningxin Jiang, Saranya Velliyarat, Chen-Yu Lien, Ha L. Nguyen, Jan Hofmann, Jie-Hao Chen, Arun Ramanathan, Alexander S. Filatov, Henry S. La Pierre, Shrayesh Patel, Karena W. Chapman, Jan-Niklas Boyn and John S. Anderson
Chem. Sci., 2025, 16, 19304
DOI: 10.1039/D5SC03070F

Yanli Wang and Yi Ding
J. Mater. Chem. C, 2021, 9, 5961
DOI: 10.1039/D1TC00547B

Reza Ghanavati, Alma C. Escobosa and Thomas A. Manz
RSC Adv., 2024, 14, 22714
DOI: 10.1039/D4RA01859A

Joshua D. Elliott, Athanasios A. Papaderakis, Robert A. W. Dryfe and Paola Carbone
J. Mater. Chem. C, 2022, 10, 15225
DOI: 10.1039/D2TC01631A

Thomas A. Manz
RSC Adv., 2022, 12, 31617
DOI: 10.1039/D2RA06349B

Taoyi Chen and Thomas A. Manz
RSC Adv., 2020, 10, 26944
DOI: 10.1039/D0RA02498H

Xianxuan Ren, Rozemarijn D. E. Krösschell, Zhuowu Men, Peng Wang, Ivo A. W. Filot and Emiel J. M. Hensen
Catal. Sci. Technol., 2025, 15, 3262
DOI: 10.1039/D4CY01463D

Chengfeng Liang, Shumin Chen, Rui Zhao, Kunqi Gao, Xiangyu Yin and Linxi Hou
Phys. Chem. Chem. Phys., 2025, 27, 22831
DOI: 10.1039/D5CP01936B

Thomas A. Manz and Nidia Gabaldon Limas
RSC Adv., 2016, 6, 47771
DOI: 10.1039/C6RA04656H

Harindu Rajapaksha, Grant C. Benthin, Emma L. Markun, Sara E. Mason and Tori Z. Forbes
Dalton Trans., 2024, 53, 3397
DOI: 10.1039/D3DT03630H

Tianjun Xie, Cameron J. Bodenschatz and Rachel B. Getman
React. Chem. Eng., 2019, 4, 383
DOI: 10.1039/C8RE00267C

Marco Severi, Simiao Yu, Isaac Abrahams, Christian B. Nielsen and Daniele Fazzi
J. Mater. Chem. C, 2026, 14, 385
DOI: 10.1039/D5TC02399H

Chris Ringrose, Joshua T. Horton, Lee-Ping Wang and Daniel J. Cole
Phys. Chem. Chem. Phys., 2022, 24, 17014
DOI: 10.1039/D2CP02864F

Joshua J. Brown and Alister J. Page
Mater. Adv., 2025, 6, 2823
DOI: 10.1039/D4MA01137F

Sai Manoj Gali and David Beljonne
J. Mater. Chem. C, 2021, 9, 16247
DOI: 10.1039/D1TC01329G

Maximilian van Zyl, Carlos Castillo-Orellana, Leila Pujal and Farnaz Heidar-Zadeh
RSC Adv., 2026, 16, 5296
DOI: 10.1039/D5RA07866K

C. Pereyra Huelmo, Ricardo Faccio, Federico Iribarne, A. C. Garcia-Castro, Mauricio Vega-Teijido and Marc E. Segovia
Phys. Chem. Chem. Phys., 2025, 27, 24797
DOI: 10.1039/D5CP03127C

Sabrina Grigoletto, Kavosh Karami, Iago Maye, Ajay Padunnappattu, Siddharth Ravichandran, Mohammad Wahiduzzaman, Louis Vanduyfhuys, Veronique Van Speybroeck, Matthias Thommes, Joeri F. M. Denayer, Norbert Stock and Guillaume Maurin
J. Mater. Chem. A, 2025, 13, 26401
DOI: 10.1039/D5TA03712C

Stanislav K. Ignatov and Artëm E. Masunov
RSC Adv., 2023, 13, 4065
DOI: 10.1039/D2RA08086A

Nguyen Thi Xuan Huynh, Ong Kim Le, Tran Phuong Dung, Viorel Chihaia and Do Ngoc Son
RSC Adv., 2023, 13, 15606
DOI: 10.1039/D3RA01588B

Shuxin He and Zonglin Gu
Phys. Chem. Chem. Phys., 2023, 25, 11261
DOI: 10.1039/D3CP01072D

Eva Martínez-Ahumada, Dae won Kim, Mohammad Wahiduzzaman, Paulina Carmona-Monroy, Alfredo López-Olvera, Daryl R. Williams, Vladimir Martis, Hugo A. Lara-García, S. López-Morales, Diego Solis-Ibarra, Guillaume Maurin, Ilich A. Ibarra and Chang Seop Hong
J. Mater. Chem. A, 2022, 10, 18636
DOI: 10.1039/D2TA04842F

Thomas A. Manz
RSC Adv., 2024, 14, 33345
DOI: 10.1039/D4RA01861C

Alexander A. Kolganov, Anton A. Gabrienko, Ivan Yu. Chernyshov, Alexander G. Stepanov and Evgeny A. Pidko
Phys. Chem. Chem. Phys., 2022, 24, 6492
DOI: 10.1039/D1CP05854A

Ralf Wanzenböck, Marco Arrigoni, Sebastian Bichelmaier, Florian Buchner, Jesús Carrete and Georg K. H. Madsen
Digital Discovery, 2022, 1, 703
DOI: 10.1039/D2DD00072E

Ming Zheng, Xin Zhou, Yixin Wang, Gang Chen and Mingxia Li
J. Mater. Chem. A, 2023, 11, 6591
DOI: 10.1039/D2TA08552F

Chuanyi Jia, Yujin Zhang, Xijun Wang, Wenhui Zhong, Oleg V. Prezhdo, Yi Luo and Jun Jiang
J. Mater. Chem. A, 2020, 8, 12485
DOI: 10.1039/D0TA04156D

Himalay Kolavada, Gaushiya A. Shaikh, P. N. Gajjar and Sanjeev K. Gupta
Mater. Chem. Front., 2024, 8, 2775
DOI: 10.1039/D4QM00345D

Zheng Pei, Junjie Yang, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang, Bin Wang, Christine M. Aikens, Wanzhen Liang and Yihan Shao
Phys. Chem. Chem. Phys., 2020, 22, 26852
DOI: 10.1039/D0CP04207B

Björn Kirchhoff, Christoph Jung, Daniel Gaissmaier, Laura Braunwarth, Donato Fantauzzi and Timo Jacob
Phys. Chem. Chem. Phys., 2023, 25, 13228
DOI: 10.1039/D3CP01073B

Yi Ding and Yanli Wang
Phys. Chem. Chem. Phys., 2018, 20, 6830
DOI: 10.1039/C7CP06862J

Pradeep Dhondi and Ananth Govind Rajan
Nanoscale, 2026
DOI: 10.1039/D5NR05327G

Yi Ding and Yanli Wang
J. Mater. Chem. C, 2017, 5, 10728
DOI: 10.1039/C7TC03619A

Haichao Huang, Taiping Hu, Jiaxin Zhu, Shenzhen Xu and Kuang Yu
Phys. Chem. Chem. Phys., 2025, 27, 26081
DOI: 10.1039/D5CP02501J

Nidia Gabaldon Limas and Thomas A. Manz
RSC Adv., 2018, 8, 2678
DOI: 10.1039/C7RA11829E

Anton Ruzanov, Meeri Lembinen, Pelle Jakovits, Satish N. Srirama, Iuliia V. Voroshylova, M. Natália D. S. Cordeiro, Carlos M. Pereira, Jan Rossmeisl and Vladislav B. Ivaništšev
Phys. Chem. Chem. Phys., 2018, 20, 10275
DOI: 10.1039/C7CP07939G

C. E. Ekuma, S. Najmaei and M. Dubey
Nanoscale, 2019, 11, 12502
DOI: 10.1039/C9NR03288F

Chen-Hao Yeh, Yu-Tang Chen and Dah-Wei Hsieh
RSC Adv., 2021, 11, 33276
DOI: 10.1039/D1RA05764B

Aditi Sahoo, Tufan Paul, Ankan Nath, Soumen Maiti, Prabhat Kumar, Prasenjit Ghosh and Rupak Banerjee
Nanoscale, 2023, 15, 11603
DOI: 10.1039/D3NR01517C

Alma Carolina Escobosa and Thomas A. Manz
RSC Adv., 2025, 15, 23223
DOI: 10.1039/D4RA07900K

Daniel Moreno-Rodríguez, Eva Scholtzová and Hirotomo Nishihara
Mater. Chem. Front., 2025, 9, 3548
DOI: 10.1039/D5QM00443H

Rubén E. Ambrusi, C. Romina Luna, Alfredo Juan and María E. Pronsato
RSC Adv., 2016, 6, 83926
DOI: 10.1039/C6RA16604K

Thomas A. Manz
RSC Adv., 2020, 10, 44121
DOI: 10.1039/D0RA06392D

Santhosh K. Matam, Lotfi Boudjema, Matthew G. Quesne, James D. Taylor and C. Richard A. Catlow
Phys. Chem. Chem. Phys., 2025, 27, 2601
DOI: 10.1039/D4CP03761H

Yanli Wang and Yi Ding
J. Mater. Chem. C, 2018, 6, 2245
DOI: 10.1039/C7TC05717B

Aojie Li and Srinivas Rangarajan
Catal. Sci. Technol., 2025, 15, 3961
DOI: 10.1039/D5CY00238A

A. Onen, D. Kecik, E. Durgun and S. Ciraci
Nanoscale, 2018, 10, 21842
DOI: 10.1039/C8NR05626A

Ahmed K. Sakr, Howard V. Snelling and Nigel A. Young
New J. Chem., 2022, 46, 9666
DOI: 10.1039/D1NJ06062G

A. E. Genç and I. C. Tranca
Phys. Chem. Chem. Phys., 2023, 25, 18465
DOI: 10.1039/D2CP05491D

Erik G. Brandt, Lorenzo Agosta and Alexander P. Lyubartsev
Nanoscale, 2016, 8, 13385
DOI: 10.1039/C6NR02791A

Thomas A. Manz and Taoyi Chen
RSC Adv., 2019, 9, 33310
DOI: 10.1039/C9RA01983A

Il-Seok Jeong, Hidemi Kato, Byungki Ryu, Eun-Ae Choi and Seung Zeon Han
J. Mater. Chem. A, 2026
DOI: 10.1039/D5TA07829F

Bo Yang and Thomas A. Manz
RSC Adv., 2016, 6, 88189
DOI: 10.1039/C6RA17731J

Rishit S. Shukla, Vidit B. Zala, Sanjeev K. Gupta and P. N. Gajjar
Nanoscale, 2024, 16, 20235
DOI: 10.1039/D4NR02602K

Alexander Bakaev, Giovanni Bonny, Nicolas Castin, Dmitry Terentyev and Viktor A. Bakaev
Sci Rep, 2021, 11
DOI: 10.1038/s41598-021-91390-1

Lai Song, Weihua Liu, Fanghai Xin and Yingmin Li
Inter Metalcast, 2021, 15, 1091
DOI: 10.1007/s40962-020-00548-6

M. D. Hashan C. Peiris, Michael Woodcox, Diana Liepinya, Robert Shepard, Hao Liu and Manuel Smeu
ACS Appl. Mater. Interfaces, 2025, 17, 68592
DOI: 10.1021/acsami.5c14976

Alina Kononov and André Schleife
Phys. Rev. B, 2020, 102
DOI: 10.1103/PhysRevB.102.165401

Yuda Zhao, Sai Manoj Gali, Can Wang, Anton Pershin, Amine Slassi, David Beljonne and Paolo Samorì
Adv Funct Materials, 2020, 30
DOI: 10.1002/adfm.202005045

C. Cavallari, M. Brunelli, S. Radescu, M. Dubois, N. Batisse, G.B.M. Vaughan, H.E. Fischer and V. Pischedda
Carbon, 2019, 147, 1
DOI: 10.1016/j.carbon.2019.02.053

Shunnian Wu, W. P. Cathie Lee, Hashan N. Thenuwara, Xu Li and Ping Wu
Biomimetics, 2024, 10, 9
DOI: 10.3390/biomimetics10010009

Jong Woan Choi, Changhoon Lee, Eiji Osawa, Ji Young Lee, Jung Chul Sur and Kee Hag Lee
Nanomaterials, 2021, 11, 2995
DOI: 10.3390/nano11112995

Changlin Wang, Santosh Adhikari, Yuqi Li, Mingjian Wen and Yang Wang
Separation and Purification Technology, 2025, 354, 129446
DOI: 10.1016/j.seppur.2024.129446

Carla Yelpo, Sofía Favre, Daniel Ariosa and Ricardo Faccio
Phys. Scr., 2025, 100, 035919
DOI: 10.1088/1402-4896/adaf60

Patrick Bleiziffer, Kay Schaller and Sereina Riniker
J. Chem. Inf. Model., 2018, 58, 579
DOI: 10.1021/acs.jcim.7b00663

Dong Zhang and Dongyang Li
J. Chem. Inf. Model., 2025, 65, 10141
DOI: 10.1021/acs.jcim.5c01731

Agata Podsiadły-Paszkowska, Ionut Tranca and Bartłomiej M. Szyja
J. Phys. Chem. C, 2019, 123, 5401
DOI: 10.1021/acs.jpcc.8b10872

Marvin Kloß, Michael Beerbaum, Dominik Baier, Christian Weinberger, Frederik Zysk, Hossam Elgabarty, Thomas D. Kühne and Michael Tiemann
Adv Materials Inter, 2024, 11
DOI: 10.1002/admi.202400476

Daniele Ongari, Peter G. Boyd, Ozge Kadioglu, Amber K. Mace, Seda Keskin and Berend Smit
J. Chem. Theory Comput., 2019, 15, 382
DOI: 10.1021/acs.jctc.8b00669

Guo-Lin Yang, Chi-Tien Hsieh, Yeu-Shiuan Ho, Tung-Chun Kuo, Youngkook Kwon, Qi Lu and Mu-Jeng Cheng
ACS Catal., 2022, 12, 11494
DOI: 10.1021/acscatal.2c02346

Filip Formalik, Kaihang Shi, Faramarz Joodaki, Xijun Wang and Randall Q. Snurr
Adv Funct Materials, 2024, 34
DOI: 10.1002/adfm.202308130

Taylor J. Aubry, Jacob M. Clary, Elisa M. Miller, Derek Vigil-Fowler and Jao van de Lagemaat
J. Phys. Chem. C, 2024, 128, 7063
DOI: 10.1021/acs.jpcc.3c08230

V. Orazi, A. Juan, E.A. González, Jorge M. Marchetti and P.V. Jasen
Applied Surface Science, 2020, 500, 144254
DOI: 10.1016/j.apsusc.2019.144254

Nan Li, Lei Song, Yongheng Jia, Yifan Dong, Fangyan Xie, Liduo Wang, Shuxia Tao and Ni Zhao
Advanced Materials, 2020, 32
DOI: 10.1002/adma.201907786

Jaclyn R. Lunger, Naomi Lutz, Jiayu Peng, Michal Bajdich and Yang Shao-Horn
Chem. Mater., 2022, 34, 3872
DOI: 10.1021/acs.chemmater.2c00602

Sergio R. Tavares, Pedro Ivo R. Moraes and Alexandre A. Leitão
Applied Clay Science, 2024, 254, 107377
DOI: 10.1016/j.clay.2024.107377

Mengru Li, Sung Sakong and Axel Groß
ACS Catal., 2021, 11, 7411
DOI: 10.1021/acscatal.1c01406

Yeongsu Cho, Jakob Teetz and Heather J. Kulik
J. Chem. Inf. Model., 2025, 65, 3451
DOI: 10.1021/acs.jcim.4c02044

Siddarth K. Achar, Leonardo Bernasconi and J. Karl Johnson
Nanomaterials, 2023, 13, 1853
DOI: 10.3390/nano13121853

Samantha J. Kruse, Harindu Rajapaksha, Jay A. LaVerne, Sara E. Mason and Tori Z. Forbes
Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202400956

Isabela-Costinela Man, Ionut Trancă and Stefan-Gabriel Soriga
Applied Surface Science, 2020, 510, 145470
DOI: 10.1016/j.apsusc.2020.145470

Aleksei Vasilievich Goncharov and Chibisov Andrey Nikolaevich
Advcd Theory and Sims, 2023, 6
DOI: 10.1002/adts.202200816

M.D. Hashan C. Peiris, Diana Liepinya, Hao Liu and Manuel Smeu
Cell Reports Physical Science, 2024, 5, 102039
DOI: 10.1016/j.xcrp.2024.102039

Bartłomiej M. Szyja and Joanna Zasada
Crystal Growth & Design, 2024, 24, 8709
DOI: 10.1021/acs.cgd.3c01466

Sirsha Guha, Arnab Kabiraj and Santanu Mahapatra
ACS Appl. Mater. Interfaces, 2023, 15, 3182
DOI: 10.1021/acsami.2c20055

Hakan Demir and Seda Keskin
J. Phys. Chem. C, 2022, 126, 9875
DOI: 10.1021/acs.jpcc.2c00227

Barbara Lavina, Enrique Zanardi, Andrés Mujica, Hyunchae Cynn, Yue Meng, Vitali Prakapenka and Jesse S. Smith
Materials Today Physics, 2025, 53, 101686
DOI: 10.1016/j.mtphys.2025.101686

Guiru Wang, Wei Chen, Ling Huang, Zhiqiang Liu, Xianyong Sun and Anmin Zheng
Catalysis Today, 2019, 338, 108
DOI: 10.1016/j.cattod.2019.05.007

Sihoon Choi, David S Sholl and Andrew J Medford
Mach. Learn.: Sci. Technol., 2025, 6, 035058
DOI: 10.1088/2632-2153/ae0241

Shilong Chen, Ali M. Abdel-Mageed, Mengru Li, Sebastian Cisneros, Joachim Bansmann, Jabor Rabeah, Angelika Brückner, Axel Groß and R. Jürgen Behm
Journal of Catalysis, 2021, 400, 407
DOI: 10.1016/j.jcat.2021.06.028

Mengru Li, Axel Groß and R. Jürgen Behm
ACS Catal., 2025, 15, 7153
DOI: 10.1021/acscatal.5c00519

David Beljonne, David Cornil, Sai Manoj Gali, Zihan Liu, Linjun Wang, Jesús Cerdá and Samuele Giannini
The Journal of Chemical Physics, 2026, 164
DOI: 10.1063/5.0325053

Naafis Ahnaf Shahed, Kartik Samanta, Mohamed Elekhtiar, Kai Huang, Chang-Beom Eom, Mark S. Rzchowski, Kirill D. Belashchenko and Evgeny Y. Tsymbal
Phys. Rev. B, 2025, 111
DOI: 10.1103/PhysRevB.111.195420

José Luis Nuñez, Gustavo Daniel Belletti, Frederik Tielens and Paola Quaino
J. Phys.: Condens. Matter, 2025, 37, 225302
DOI: 10.1088/1361-648X/add2c0

Thomas Ludwig, Joseph A. Gauthier, Colin F. Dickens, Kristopher S. Brown, Stefan Ringe, Karen Chan and Jens K. Nørskov
J. Phys. Chem. C, 2020, 124, 24765
DOI: 10.1021/acs.jpcc.0c07004

Junbo Chen, Satish Kumar Iyemperumal, Thomas Fenton, Alexander Carl, Ronald Grimm, Gonghu Li and N. Aaron Deskins
ACS Catal., 2018, 8, 10464
DOI: 10.1021/acscatal.8b02372

Bernard Field, Agustin Schiffrin and Nikhil V. Medhekar
npj Comput Mater, 2022, 8
DOI: 10.1038/s41524-022-00918-0

Himani Yadav, Anthony C. Iloanya and Chinedu E. Ekuma
Journal of Alloys and Compounds, 2026, 1051, 186108
DOI: 10.1016/j.jallcom.2026.186108

Logan M. Wilder, Taylor J. Aubry, Carter S. Gerke, O. Quinn Carvalho, Jonathan R. Thurston, Michael F. Toney, Michelle A. Smeaton, Jao van de Lagemaat and Elisa M. Miller
ACS Appl. Energy Mater., 2025, 8, 9407
DOI: 10.1021/acsaem.5c01047

M. G. Sandoval, R. Luna, G. Brizuela, Aline O. Pereira, C. R. Miranda and P. Jasen
J. Phys. Chem. C, 2017, 121, 8613
DOI: 10.1021/acs.jpcc.7b00286

Mario Sandoval, Jaspreet Walia, Mohamed E. Houache, Yaser Abu-Lebdeh, Pierre Berini, Ricardo Faccio and Arnaud Weck
SSRN Journal, 2022
DOI: 10.2139/ssrn.4194488

Shubham Jamdade, Rishi Gurnani, Hanjun Fang, Salah Eddine Boulfelfel, Rampi Ramprasad and David S. Sholl
Ind. Eng. Chem. Res., 2023, 62, 1927
DOI: 10.1021/acs.iecr.2c03544

A. V. Bakulin, A. S. Kulkov and S. E. Kulkova
J. Exp. Theor. Phys., 2023, 137, 362
DOI: 10.1134/S1063776123090030

Marcel Balçık, S. Birgül Tantekin-Ersolmaz, Ingo Pinnau and M. Göktuğ Ahunbay
Journal of Membrane Science, 2021, 640, 119838
DOI: 10.1016/j.memsci.2021.119838

A.J. González Fá, C.R. Luna, W. Reimers, P. Bechthold, J.M. Marchetti and A. Juan
Materials Today Communications, 2026, 50, 114600
DOI: 10.1016/j.mtcomm.2025.114600

Srinivasu Kancharlapalli, Arun Gopalan, Maciej Haranczyk and Randall Q. Snurr
J. Chem. Theory Comput., 2021, 17, 3052
DOI: 10.1021/acs.jctc.0c01229

Cagil Kaderoglu, Ethem Akturk and Handan Arkin
J Mater Sci, 2021, 56, 18566
DOI: 10.1007/s10853-021-06524-7

Jincheng Yue, Jiongzhi Zheng, Junda Li, Siqi Guo, Wenling Ren, Han Liu, Yanhui Liu and Tian Cui
ACS Appl. Mater. Interfaces, 2024
DOI: 10.1021/acsami.4c02097

Farnaz Heidar-Zadeh, Carlos Castillo-Orellana, Maximilian van Zyl, Leila Pujal, Toon Verstraelen, Patrick Bultinck, Esteban Vöhringer-Martinez and Paul W. Ayers
J. Chem. Theory Comput., 2024, 20, 9939
DOI: 10.1021/acs.jctc.4c01077

V. Orazi, P. Bechthold, P.V. Jasen, R. Faccio, M.E. Pronsato and E.A. González
Applied Surface Science, 2017, 420, 383
DOI: 10.1016/j.apsusc.2017.05.159

R.E. Ambrusi, Y. Robein, M.E. Pronsato and G. Brizuela
Computational and Theoretical Chemistry, 2024, 1231, 114417
DOI: 10.1016/j.comptc.2023.114417

Rebecca B. Goncalves, Randall Q. Snurr and Joseph T. Hupp
J. Phys. Chem. C, 2022, 126, 18661
DOI: 10.1021/acs.jpcc.2c04556

Valeria Verdinelli, Alfredo Juan and Estefania German
International Journal of Hydrogen Energy, 2019, 44, 8376
DOI: 10.1016/j.ijhydene.2019.02.004

P. Bechthold, J. Juan, A. Juan and J.M. Marchetti
Journal of Physics and Chemistry of Solids, 2024, 185, 111780
DOI: 10.1016/j.jpcs.2023.111780

Valeria Orazi, Rubén Eduardo Ambrusi, Alejandro Morelli, Alfredo Juan and Jorge Mario Marchetti
Materials, 2024, 17, 6236
DOI: 10.3390/ma17246236

Romain Réocreux, E. Charles H. Sykes, Angelos Michaelides and Michail Stamatakis
J. Phys. Chem. Lett., 2022, 13, 7314
DOI: 10.1021/acs.jpclett.2c01519

Tiago M. Souza, Henrique A. B. Fonseca, Juarez L. F. Da Silva and Breno R. L. Galvão
ACS Omega, 2025, 10, 45471
DOI: 10.1021/acsomega.5c05544

W. Bełza, K. Szajna, K. Cieślik, M. Kratzer, A. Matković, M. Krawiec, O. Siri, C. Teichert and F. Krok
J. Phys. Chem. C, 2025, 129, 12977
DOI: 10.1021/acs.jpcc.5c01435

Xin Feng, Kejun Bu, Teng Liu, Songhao Guo, Zongdong Sun, Tonghuan Fu, Yongshan Xu, Kailang Liu, Sijie Yang, Yinghe Zhao, Huiqiao Li, Xujie Lü and Tianyou Zhai
Angew Chem Int Ed, 2023, 62
DOI: 10.1002/anie.202217238

Matthias van den Borg, Daniel Gaissmaier, Edwin Knobbe, Donato Fantauzzi and Timo Jacob
Applied Surface Science, 2021, 555, 149447
DOI: 10.1016/j.apsusc.2021.149447

Harindu Rajapaksha, Sara E. Mason and Tori Z. Forbes
Inorg. Chem., 2023, 62, 14318
DOI: 10.1021/acs.inorgchem.3c01725

Swetarekha Ram, Seung-Cheol Lee and Satadeep Bhattacharjee
J. Phys. Chem. Lett., 2021, 12, 9791
DOI: 10.1021/acs.jpclett.1c02356

M. Patrignani, J.S. Weber, P. Bechthold, E.A. Gonzalez, C.I. Sainz Díaz, M.G. Sandoval, C.A. Figueroa and P.V. Jasen
Applied Surface Science, 2026, 736, 166779
DOI: 10.1016/j.apsusc.2026.166779

Mohammed Al-Fahdi, Xiaoliang Zhang and Ming Hu
J Mater Sci, 2021, 56, 18534
DOI: 10.1007/s10853-021-06540-7

Zili Fan, Yutong Wang, Menghan Yuan, Xinming Zhou, Zhiyao Duan and Hui Fu
Journal of Environmental Chemical Engineering, 2026, 14, 122547
DOI: 10.1016/j.jece.2026.122547

Guobin Zhao and Yongchul G. Chung
J. Chem. Theory Comput., 2024, 20, 5368
DOI: 10.1021/acs.jctc.4c00434

Zhiyu Wang, Jirui Jin and Mingjie Liu
J. Phys. Chem. C, 2023, 127, 17345
DOI: 10.1021/acs.jpcc.3c02475

Xu-Dong Zhao, Fei Mao and Huiqiu Deng
Phys. Rev. A, 2024, 109
DOI: 10.1103/PhysRevA.109.032807

Max Quayle, Zhuoli Wu, Marc Pera-Titus and Alberto Roldan
Journal of Catalysis, 2026, 456, 116774
DOI: 10.1016/j.jcat.2026.116774

Xin Feng, Kejun Bu, Teng Liu, Songhao Guo, Zongdong Sun, Tonghuan Fu, Yongshan Xu, Kailang Liu, Sijie Yang, Yinghe Zhao, Huiqiao Li, Xujie Lü and Tianyou Zhai
Angewandte Chemie, 2023, 135
DOI: 10.1002/ange.202217238

Jincheng Yue, Siqi Guo, Junda Li, Jiahui Zhao, Chen Shen, Hongbin Zhang, Yanhui Liu and Tian Cui
Materials Today Physics, 2023, 39, 101283
DOI: 10.1016/j.mtphys.2023.101283

André F. Pina, Sérgio F. Sousa and Nuno M. F. S. A. Cerqueira
ChemBioChem, 2022, 23
DOI: 10.1002/cbic.202100555

Bohdan Andriyevsky, Nathalie Tarrat, Juan Cortés and Johann Christian Schön
R. Soc. open sci., 2022, 9
DOI: 10.1098/rsos.220436

Jonathan P. Ruffley, Isabella Goodenough, Tian-Yi Luo, Melissandre Richard, Eric Borguet, Nathaniel L. Rosi and J. Karl Johnson
J. Phys. Chem. C, 2019, 123, 19748
DOI: 10.1021/acs.jpcc.9b05574

Fernando Pignanelli, Mariano Romero, Ricardo Faccio and Álvaro W. Mombrú
Surfaces and Interfaces, 2024, 46, 103997
DOI: 10.1016/j.surfin.2024.103997

G.R. Berdiyorov, M.A. Carignano and M.E. Madjet
Computational Materials Science, 2017, 137, 314
DOI: 10.1016/j.commatsci.2017.05.046

Israel C. Ribeiro, Pedro Ivo R. Moraes, Albert F. B. Bittencourt and Juarez L. F. Da Silva
J. Phys. Chem. C, 2023, 127, 13667
DOI: 10.1021/acs.jpcc.3c01894

Felipe L. Oliveira and Pierre M. Esteves
J. Chem. Inf. Model., 2024, 64, 3278
DOI: 10.1021/acs.jcim.3c01918

Ravi C. Dutta and Suresh K. Bhatia
J. Phys. Chem. C, 2020, 124, 594
DOI: 10.1021/acs.jpcc.9b09384

Zijiang Luo, Yuandong Ma, Xiuzhang Yang, Bing Lv, Zhibin Gao, Zhao Ding and Xuefei Liu
Journal of Elec Materi, 2020, 49, 5782
DOI: 10.1007/s11664-020-08357-7

A. V. Bakulin, A. S. Kul'kov and S. E. Kul'kova
Žurnal èksperimentalʹnoj i teoretičeskoj fiziki, 2023, 164, 420
DOI: 10.31857/S0044451023090110

Qiyuan Ruan, Xingfu Li and Boris I. Yakobson
Adv Funct Materials, 2024, 34
DOI: 10.1002/adfm.202408536

Julien Steffen, Andreas Mölkner and Maximilian A. Bechtel
J. Chem. Theory Comput., 2025, 21, 11721
DOI: 10.1021/acs.jctc.5c01491

R.E. Ambrusi, V. Orazi, A. Morelli, J.M. Marchetti and A. Juan
Physica B: Condensed Matter, 2024, 683, 415875
DOI: 10.1016/j.physb.2024.415875

Jiahao Ren, Miao Chang, Wenjiang Zeng, Yuanhua Xia, Dahuan Liu, Guillaume Maurin and Qingyuan Yang
Chem. Mater., 2021, 33, 5108
DOI: 10.1021/acs.chemmater.1c01139

Camille E. Edwards, Tomas F. Babuska, Nicolas Molina, N. Scott Bobbitt, Michael Chandross, John F. Curry and Filippo Mangolini
Carbon, 2026, 247, 120990
DOI: 10.1016/j.carbon.2025.120990

Hanjun Fang, Alan S.S. Daou, Salah Eddine Boulfelfel, John M. Findley, Peter I. Ravikovitch and David S. Sholl
J. Phys. Chem. C, 2023, 127, 23941
DOI: 10.1021/acs.jpcc.3c06115

Aldo Ugolotti, Marc G. Cuxart, Daniele Perilli, Willi Auwärter and Cristiana Di Valentin
npj 2D Mater Appl, 2025, 9
DOI: 10.1038/s41699-025-00631-8

Xuejiao Li, Tim Würger, Christian Feiler, Robert H. Meißner, Maria Serdechnova, Carsten Blawert and Mikhail L. Zheludkevich
ACS Omega, 2022, 7, 12412
DOI: 10.1021/acsomega.2c01115

Pedro J Díaz, Óscar Olvera and Alicia Cid
J. Phys.: Conf. Ser., 2022, 2307, 012060
DOI: 10.1088/1742-6596/2307/1/012060

Isabela-Costinela Man and Ionut Tranca
Catalysis Today, 2025, 443, 114963
DOI: 10.1016/j.cattod.2024.114963

Miao Chang, Tongan Yan, Yan Wei, Jie-Xin Wang, Dahuan Liu and Jian-Feng Chen
Chem. Mater., 2022, 34, 9134
DOI: 10.1021/acs.chemmater.2c02004

Hakan Demir and Ilknur Erucar
Ind. Eng. Chem. Res., 2024, 63, 12605
DOI: 10.1021/acs.iecr.4c01222

Arka Prava Sarkar, Rahul Sahu, Sandip Giri, Anakuthil Anoop and Sandeep K. Reddy
Langmuir, 2025, 41, 3187
DOI: 10.1021/acs.langmuir.4c03883

Samantha J. Kruse, Pierre Le Magueres, Eric W. Reinheimer, Tori Z. Forbes and Leonard R. MacGillivray
Crystal Growth & Design, 2024, 24, 8899
DOI: 10.1021/acs.cgd.4c00895

R.E. Ambrusi, J. Juan and J.M. Marchetti
Applied Surface Science Advances, 2025, 28, 100794
DOI: 10.1016/j.apsadv.2025.100794

Ashok Kumar, Neelu Sharma, Akash Popat Gutal, Deepu Kumar, Pradeep Kumar, Manikandan Paranjothy and Mahesh Kumar
Sensors and Actuators B: Chemical, 2022, 353, 131078
DOI: 10.1016/j.snb.2021.131078

Loay Elalfy, Denis Music and Ming Hu
Phys. Rev. B, 2021, 103
DOI: 10.1103/PhysRevB.103.075203

Sai Puneet Desai, Jingyun Ye, Timur Islamoglu, Omar K. Farha and Connie C. Lu
Organometallics, 2019, 38, 3466
DOI: 10.1021/acs.organomet.9b00331

Christopher Kessler, Robin Schuldt, Sebastian Emmerling, Bettina V. Lotsch, Johannes Kästner, Joachim Gross and Niels Hansen
Microporous and Mesoporous Materials, 2022, 336, 111796
DOI: 10.1016/j.micromeso.2022.111796

Ziyang Wei, Shona M. Becwar, Bradley F. Chmelka and Philippe Sautet
J. Phys. Chem. C, 2021, 125, 8779
DOI: 10.1021/acs.jpcc.1c00511

Chinmay V. Mhatre, Jacob J. Wardzala, Madeleine C. Oliver, Meiirbek Islamov, Paul Boone, Christopher Wilmer, Liangliang Huang and J. Karl Johnson
J. Phys. Chem. C, 2024, 128, 13577
DOI: 10.1021/acs.jpcc.4c02982

Xiao-Dong Li, Peng-hui Yang, Xiao-Yu Huang, Xiu-Ying Liu, Jing-Xin Yu and Zheng Chen
Materials Today Communications, 2022, 33, 104374
DOI: 10.1016/j.mtcomm.2022.104374

J. Juan, M.G. Sandoval, P. Bechthold, E.A. González and P.V. Jasen
Applied Surface Science Advances, 2025, 26, 100704
DOI: 10.1016/j.apsadv.2025.100704

Michael Wells, Jacob Hempel, Santosh Adhikari, Qingping Wang, Daniel Allen, Alison Costello, Chris Bowen, Sean Parkin, Christopher Sutton and Aron J. Huckaba
Inorg. Chem., 2022, 61, 17746
DOI: 10.1021/acs.inorgchem.2c02994

Anyang Peng, Andrew S. Rosen, Randall Q. Snurr and Harold H. Kung
J. Phys. Chem. C, 2022, 126, 19705
DOI: 10.1021/acs.jpcc.2c05799

Y. Robein, R.E. Ambrusi, M.E. Pronsato, M.S. Di Nezio and G. Brizuela
Computational and Theoretical Chemistry, 2023, 1223, 114087
DOI: 10.1016/j.comptc.2023.114087

Farnaz Heidar-Zadeh and Omid Hosseinzadeh
J. Phys. Chem. Lett., 2026, 17, 2841
DOI: 10.1021/acs.jpclett.5c04003

Salah Eddine Boulfelfel, John M. Findley, Hanjun Fang, Alan S. S. Daou, Peter I. Ravikovitch and David S. Sholl
J. Phys. Chem. C, 2021, 125, 26832
DOI: 10.1021/acs.jpcc.1c07790

Alexander V. Bakulin, Lora S. Chumakova, Aleksandr V. Korchuganov and Svetlana E. Kulkova
Crystals, 2022, 12, 477
DOI: 10.3390/cryst12040477

Mengru Li, Axel Groß and R. Jürgen Behm
ACS Catal., 2022, 12, 10065
DOI: 10.1021/acscatal.2c03332

Roderigh Y. Rohling, Ionut C. Tranca, Emiel J. M. Hensen and Evgeny A. Pidko
J. Phys. Chem. C, 2019, 123, 2843
DOI: 10.1021/acs.jpcc.8b08934

Connaire McCready, Khadija Asif, Rhys Blaney, José R.B. Gomes, Ashleigh Fletcher and Miguel Jorge
Microporous and Mesoporous Materials, 2025, 397, 113788
DOI: 10.1016/j.micromeso.2025.113788

Nam V. Tran, A. Kiet Tieu, Hongtao Zhu, Huong T. T. Ta, Thi D. Ta and Ha M. Le
J. Phys. Chem. C, 2018, 122, 20827
DOI: 10.1021/acs.jpcc.8b06073

N. Scott Bobbitt and Michael Chandross
Langmuir, 2022, 38, 10419
DOI: 10.1021/acs.langmuir.2c01057

Kanchan Ulman, Emiliano Poli, Nicola Seriani, Simone Piccinin and Ralph Gebauer
The Journal of Chemical Physics, 2019, 150
DOI: 10.1063/1.5047930

Joseph M. Gonzalez, Kien Nguyen-Cong, Brad A. Steele and Ivan I. Oleynik
The Journal of Chemical Physics, 2018, 148
DOI: 10.1063/1.5018434

Shan-Qing Yang, Lei Zhou, Yabing He, Rajamani Krishna, Qiang Zhang, Yi-Feng An, Bo Xing, Ying-Hui Zhang and Tong-Liang Hu
ACS Appl. Mater. Interfaces, 2022, 14, 33429
DOI: 10.1021/acsami.2c09917

Laurens D. M. Peters, Tanner Culpitt, Erik I. Tellgren and Trygve Helgaker
J. Chem. Theory Comput., 2023, 19, 1231
DOI: 10.1021/acs.jctc.2c01138

Mengru Li, Sung Sakong, Fabiola Dominguez-Flores, NaNa Ma and Axel Groß
Top Catal, 2025, 68, 1934
DOI: 10.1007/s11244-025-02078-z

John M. Findley and David S. Sholl
J. Phys. Chem. C, 2021, 125, 24630
DOI: 10.1021/acs.jpcc.1c06924

Jiamei Yu, Lin-Hua Xie, Jian-Rong Li, Yuguang Ma, Jorge M. Seminario and Perla B. Balbuena
Chem. Rev., 2017, 117, 9674
DOI: 10.1021/acs.chemrev.6b00626

Daniel J Cole and Nicholas D M Hine
J. Phys.: Condens. Matter, 2016, 28, 393001
DOI: 10.1088/0953-8984/28/39/393001

M․ E․ Pronsato, G. Brizuela, R. Ambrusi, A. Juan and J․ M․ Marchetti
Applied Surface Science Advances, 2025, 29, 100853
DOI: 10.1016/j.apsadv.2025.100853

Kun Wang, Xiucai Sun, Shuting Cheng, Yi Cheng, Kewen Huang, Ruojuan Liu, Hao Yuan, Wenjuan Li, Fushun Liang, Yuyao Yang, Fan Yang, Kangyi Zheng, Zhiwei Liang, Ce Tu, Mengxiong Liu, Mingyang Ma, Yunsong Ge, Muqiang Jian, Wanjian Yin, Yue Qi and Zhongfan Liu
Nat Commun, 2024, 15
DOI: 10.1038/s41467-024-48958-y

Jarod J. Wolffis, Danny E.P. Vanpoucke, Amit Sharma, Keith V. Lawler and Paul M. Forster
Microporous and Mesoporous Materials, 2019, 277, 184
DOI: 10.1016/j.micromeso.2018.10.028

Rui Zhao, Kun Shen, Xiangyu Yin, Zhen Lu, Kunqi Gao and Linxi Hou
Materials Today Communications, 2025, 46, 112708
DOI: 10.1016/j.mtcomm.2025.112708

Harindu Rajapaksha, Grant C. Benthin, Dmytro V. Kravchuk, Haley Lightfoot, Sara E. Mason and Tori Z. Forbes
Inorg. Chem., 2023, 62, 17265
DOI: 10.1021/acs.inorgchem.3c02502

Julián Juan, Luciana Fernández-Werner, Pablo Bechthold, Paula V. Jasen, Ricardo Faccio and Estela A. González
Computational Materials Science, 2023, 228, 112344
DOI: 10.1016/j.commatsci.2023.112344

Thang D. Pham, Faramarz Joodaki, Filip Formalik and Randall Q. Snurr
J. Phys. Chem. C, 2024, 128, 17165
DOI: 10.1021/acs.jpcc.4c04879

Alejandro J. González Fá, Valeria Orazi, Estela A. González, Alfredo Juan and Ignacio López-Corral
Applied Surface Science, 2017, 423, 542
DOI: 10.1016/j.apsusc.2017.05.227

Minsik Cho, Nitai Sylvetsky, Sarah Eshafi, Golokesh Santra, Irena Efremenko and Jan M. L. Martin
ChemPhysChem, 2020, 21, 688
DOI: 10.1002/cphc.202000040

Lu-Ying Bian, Xiao-Dong Li, Xiao-Yu Huang, Peng-hui Yang, Yao-Dong Wang, Xiu-Ying Liu and Zheng Chen
International Journal of Hydrogen Energy, 2022, 47, 29390
DOI: 10.1016/j.ijhydene.2022.06.285

Inés R. Salcedo, Rosario M. P. Colodrero, Montse Bazaga-García, M. López-González, Carmen del Río, Konstantinos Xanthopoulos, Konstantinos D. Demadis, Gary B. Hix, Aleksandra D. Furasova, Duane Choquesillo-Lazarte, Pascual Olivera-Pastor and Aurelio Cabeza
ACS Appl. Mater. Interfaces, 2021, 13, 15279
DOI: 10.1021/acsami.1c01441

Chanyu Zhang, Yixin Qu and Hui Li
Chemical Engineering Science, 2023, 269, 118492
DOI: 10.1016/j.ces.2023.118492

Jun Min Jang and Sung Gu Kang
ACS Sustainable Chem. Eng., 2019, 7, 16979
DOI: 10.1021/acssuschemeng.9b01223

Zhenzi Yu, Dylan M. Anstine, Salah Eddine Boulfelfel, Chenkai Gu, Coray M. Colina and David S. Sholl
ACS Appl. Mater. Interfaces, 2021, 13, 61305
DOI: 10.1021/acsami.1c20583

Chunyi Li, Zhenzi Yu, Kai Cui, J. R. Schmidt, David S. Sholl and Ryan P. Lively
J. Phys. Chem. C, 2022, 126, 21414
DOI: 10.1021/acs.jpcc.2c06518

Jacob M. Clary and Derek Vigil-Fowler
J. Phys. Chem. C, 2023, 127, 16405
DOI: 10.1021/acs.jpcc.3c03498

Jincheng Yue, Yanhui Liu, Wenling Ren, Shuyao Lin, Chen Shen, Harish Kumar Singh, Tian Cui, Terumasa Tadano and Hongbin Zhang
Materials Today Physics, 2024, 41, 101340
DOI: 10.1016/j.mtphys.2024.101340

Jinjun Chen, Zonglin Gu, Jose Manuel Perez-Aguilar, Yanbo Luo, Kuifeng Tian and Yuqi Luo
Sci Rep, 2025, 15
DOI: 10.1038/s41598-024-84308-0

H.C. Wu, J.K. Yuan, K.D. Chandrasekhar, C.H. Lee, W.H. Li, C.W. Wang, J.M. Chen, J.-Y. Lin, H. Berger, T.W. Yen, S.M. Huang, C.W. Chu and H.D. Yang
Materials Today Physics, 2019, 8, 34
DOI: 10.1016/j.mtphys.2018.12.003

Sina Sadeghi and Joshua D. Howe
J. Phys. Chem. C, 2023, 127, 3715
DOI: 10.1021/acs.jpcc.2c07728

Daniel Moreno-Rodríguez, Ľuboš Jankovič and Eva Scholtzová
Materials Today Communications, 2022, 31, 103252
DOI: 10.1016/j.mtcomm.2022.103252

Qinglan Zhao, Yian Wang, Shangqian Zhu, Ernest P. Delmo, Yingdan Cui, Ting Lin, Ravi C. Dutta, Jiadong Li, Fei Xiao, Tiehuai Li, Yinuo Wang, Juhee Jang, Qiliang Wei, Guangyu Chen and Minhua Shao
J. Phys. Chem. C, 2022, 126, 17502
DOI: 10.1021/acs.jpcc.2c05522

Pedro Ivo R. Moraes, Rafael L.H. Freire, Marina Medina, Juliana F. Brito, Lucia H. Mascaro and Juarez L.F. Da Silva
International Journal of Hydrogen Energy, 2026, 212, 153692
DOI: 10.1016/j.ijhydene.2026.153692

Shoudong Wang, Lei Zhou, Hongyun Qin, Zixu Dong, Haoyuan Li, Bo Liu, Zhilu Wang, Lina Zhang, Qiang Fu and Xia Chen
Molecules, 2024, 29, 1721
DOI: 10.3390/molecules29081721

Andrew S. Rosen, Shaelyn M. Iyer, Debmalya Ray, Zhenpeng Yao, Alán Aspuru-Guzik, Laura Gagliardi, Justin M. Notestein and Randall Q. Snurr
Matter, 2021, 4, 1578
DOI: 10.1016/j.matt.2021.02.015

Abhishek Sharma, Runhong Huang, Ateeque Malani and Ravichandar Babarao
J. Phys. D: Appl. Phys., 2017, 50, 463002
DOI: 10.1088/1361-6463/aa87e9

John M. Findley, Salah Eddine Boulfelfel, Hanjun Fang, Giovanni Muraro, Peter I. Ravikovitch and David S. Sholl
J. Phys. Chem. C, 2021, 125, 8418
DOI: 10.1021/acs.jpcc.1c00943

Vidit B. Zala, Rishit S. Shukla, Asadollah Bafekry, Sanjeev K. Gupta and P.N. Gajjar
Applied Surface Science, 2022, 605, 154711
DOI: 10.1016/j.apsusc.2022.154711

A.J. González Fá, C.R. Luna, J.M. Marchetti and I. López-Corral
Applied Surface Science, 2025, 680, 161285
DOI: 10.1016/j.apsusc.2024.161285

Adélaïde Savoy, Eno Paenurk, Robert Pollice, Philippe H. Hünenberger and Peter Chen
J. Phys. Chem. B, 2025, 129, 6276
DOI: 10.1021/acs.jpcb.5c01446

Jifeng Sun, Hanjun Fang, Peter I. Ravikovitch and David S. Sholl
J. Phys. Chem. C, 2020, 124, 668
DOI: 10.1021/acs.jpcc.9b09693

Gabriele Boschetto and Aida Todri-Sanial
J. Phys. Chem. C, 2023, 127, 24666
DOI: 10.1021/acs.jpcc.3c05926

Jiahao Ren, Wenjiang Zeng, Yunpan Ying, Dahuan Liu and Qingyuan Yang
AIChE Journal, 2024, 70
DOI: 10.1002/aic.18351

Mohana Shivanna, Jia-Jia Zheng, Keith G. Ray, Sho lto, Hirotaka Ashitani, Yoshiki Kubota, Shogo Kawaguchi, Vitalie Stavila, Ming-Shui Yao, Takao Fujikawa, Ken-ichi Otake and Susumu Kitagawa
Commun Chem, 2023, 6
DOI: 10.1038/s42004-023-00853-1

Wan-Tae Kim, Weon-Gyu Lee, Hong-Eun An, Hiroyasu Furukawa, WooSeok Jeong, Sung-Chul Kim, Jeffrey R. Long, Sohee Jeong and Jung-Hoon Lee
Chemical Engineering Journal, 2025, 507, 160766
DOI: 10.1016/j.cej.2025.160766

Yu Chen, Guobin Zhao, Sunghyun Yoon, Parsa Habibi, Chang Seop Hong, Song Li, Othonas A. Moultos, Poulumi Dey, Thijs J. H. Vlugt and Yongchul G. Chung
ACS Appl. Mater. Interfaces, 2024, 16, 61995
DOI: 10.1021/acsami.4c11953

A.J. González Fá, R. Faccio and I. López-Corral
Applied Surface Science, 2021, 538, 147899
DOI: 10.1016/j.apsusc.2020.147899

Chen-Hao Yeh
ACS Omega, 2020, 5, 31398
DOI: 10.1021/acsomega.0c04938

Eric Osei-Agyemang and Krishna Rajan
J. Phys. Chem. C, 2023, 127, 17146
DOI: 10.1021/acs.jpcc.3c03155

Hakan Demir and Ilknur Erucar
Advcd Theory and Sims, 2025, 8
DOI: 10.1002/adts.202500060

Matthias van den Borg, Daniel Gaissmaier, Donato Fantauzzi, Edwin Knobbe and Timo Jacob
ChemSusChem, 2022, 15
DOI: 10.1002/cssc.202101765

Chelsea L. Tucker, Yatheshthrao Ragoo, Silethukuthula Mathe, Lebohang Macheli, Ankur Bordoloi, Tulio C.R. Rocha, Sandeeran Govender, Patricia J. Kooyman and Eric van Steen
Journal of Catalysis, 2022, 411, 97
DOI: 10.1016/j.jcat.2022.05.006

Shusil Bhusal, Tunna Baruah, Yoh Yamamoto and Rajendra R. Zope
Int J of Quantum Chemistry, 2018, 118
DOI: 10.1002/qua.25785

Yongseon Kim
Mater. Res. Express, 2020, 7, 075507
DOI: 10.1088/2053-1591/aba804

V. Orazi, A. Juan, J.M. Marchetti, F.N. Agüero, L.E. Cadús and R.E. Ambrusi
Applied Surface Science, 2026, 731, 166437
DOI: 10.1016/j.apsusc.2026.166437

Miao Chang, Jiahao Ren, Qingyuan Yang and Dahuan Liu
Chemical Engineering Journal, 2021, 408, 127294
DOI: 10.1016/j.cej.2020.127294

Ankit Kumar and Prasenjit Ghosh
ACS Appl. Energy Mater., 2025, 8, 1507
DOI: 10.1021/acsaem.4c02465

Jingyu Li, Liuming Wei, Zhuoyang Ti, Jianbo Zhu, Wenya Zhai, Hang Li and Peng-Fei Liu
Materials Today Physics, 2024, 45, 101454
DOI: 10.1016/j.mtphys.2024.101454

Junpeng Yuan, Xianglong Liu, Min Li and Hui Wang
Separation and Purification Technology, 2023, 324, 124558
DOI: 10.1016/j.seppur.2023.124558

Koen Heijmans, Ionut C. Tranca, Silvia V. Gaastra-Nedea and David M. J. Smeulders
J. Phys. Chem. C, 2020, 124, 24580
DOI: 10.1021/acs.jpcc.0c05799

Roderigh Y. Rohling, Ionut C. Tranca, Emiel J. M. Hensen and Evgeny A. Pidko
J. Phys. Chem. C, 2018, 122, 14733
DOI: 10.1021/acs.jpcc.8b04409

Luka Nunar and Abil E. Aliev
Chemistry Methods, 2023, 3
DOI: 10.1002/cmtd.202200044

S. A. Sozykin and V. P. Beskachko
J Struct Chem, 2025, 66, 2665
DOI: 10.1134/S0022476625120182

Kun Xu, Yunqing Tang, Caizhang Wu, Zhike Zhao, Lijun Sun and Yanjun Li
Applied Surface Science, 2022, 585, 152700
DOI: 10.1016/j.apsusc.2022.152700

Himalay Kolavada, Rishit S. Shukla, P.N. Gajjar and Sanjeev K. Gupta
Journal of Power Sources, 2025, 626, 235796
DOI: 10.1016/j.jpowsour.2024.235796

Alexander V. Bakulin, Sergey S. Kulkov, Svetlana E. Kulkova, Stephen Hocker and Siegfried Schmauder
Metals, 2020, 10, 1298
DOI: 10.3390/met10101298

M. Sandoval, P. Bechthold, V. Orazi, E.A. González, A. Juan and P.V. Jasen
Applied Surface Science, 2018, 435, 568
DOI: 10.1016/j.apsusc.2017.11.140

Hyungjun Park, Emiko Kazuma, Minhui Lee, Sylvain Clair, Jaehoon Jung and Yousoo Kim
Small, 2026
DOI: 10.1002/smll.202513441

Abner M. Sampaio, Sheng Bi, Mathieu Salanne and Leonardo J.A. Siqueira
Energy Storage Materials, 2024, 70, 103502
DOI: 10.1016/j.ensm.2024.103502

Andrey A. Koverga, Edson A. Ticianelli and Axel Groß
Applied Surface Science, 2026, 718, 164918
DOI: 10.1016/j.apsusc.2025.164918

Goktug Ercakir, Gokhan Onder Aksu and Seda Keskin
The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0189493

Raquel C. Bezerra, Felipe V. Calderan, Priscilla Felício-Sousa, Carina S. T. Peraça, Marcos G. Quiles and Juarez L. F. Da Silva
ACS Omega, 2025, 10, 42746
DOI: 10.1021/acsomega.5c05036

Shengcong Shang, Youxing Liu, Minghui Liu, Yichao Bai, Xinyu Wang, Bin Wu, Jianyi Chen, Jichen Dong and Yunqi Liu
Journal of Hazardous Materials, 2022, 421, 126796
DOI: 10.1016/j.jhazmat.2021.126796

Xiuying Liu, Hao Chen, Junpeng Yuan, Xiaodong Li and Jingxin Yu
Materials Today Communications, 2022, 33, 104602
DOI: 10.1016/j.mtcomm.2022.104602

Ekaterina N Voronina, Yuri A Mankelevich, Lev S Novikov, Tatyana V Rakhimova, Daniil Marinov and Jean-François de Marneffe
J. Phys.: Condens. Matter, 2020, 32, 445003
DOI: 10.1088/1361-648X/aba013

Srinivasu Kancharlapalli and Randall Q. Snurr
ACS Appl. Mater. Interfaces, 2023, 15, 28084
DOI: 10.1021/acsami.3c04079

Irfan Ali Soomro, Muhammad Nazim Lakhan, Altaf Hussain, Abdul Hanan, Faiza Bibi, Mukhtiar Ahmed and Shiping Huang
Materials Chemistry and Physics, 2023, 295, 127189
DOI: 10.1016/j.matchemphys.2022.127189

S. A. Sozykin and V. P. Beskachko
Fullerenes, Nanotubes and Carbon Nanostructures, 2022, 30, 199
DOI: 10.1080/1536383X.2021.1960827

William B. Motherwell, Rafael B. Moreno, Ilias Pavlakos, Josephine R. T. Arendorf, Tanzeel Arif, Graham J. Tizzard, Simon J. Coles and Abil E. Aliev
Angew Chem Int Ed, 2018, 57, 1193
DOI: 10.1002/anie.201708485

Xue Jiang, Tony Pham, Jian‐Wei Cao, Katherine A. Forrest, Hui Wang, Juan Chen, Qiu‐Yu Zhang and Kai‐Jie Chen
Chemistry A European J, 2021, 27, 9446
DOI: 10.1002/chem.202101060

Xiaofeng Xiang, Yijun Tong, Aaron Gehrke and Scott T. Dunham
Phys. Rev. Materials, 2024, 8
DOI: 10.1103/PhysRevMaterials.8.084602

Jingyu Li, Liuming Wei, Zhuoyang Ti, Le Ma, Yuli Yan, Guangbiao Zhang and Peng-Fei Liu
Phys. Rev. B, 2023, 108
DOI: 10.1103/PhysRevB.108.224302

Amit Sahu, Krishnakanta Mondal and Prasenjit Ghosh
J Mol Model, 2018, 24
DOI: 10.1007/s00894-018-3762-0

C.H. Tsai, Y.H. Hsu, I. Santos, L. Pelaz, J.E. Kowalski, J.W. Liou, W.Y. Woon and C.K. Lee
Materials Science in Semiconductor Processing, 2021, 127, 105672
DOI: 10.1016/j.mssp.2021.105672

Jinsu Kim, Shubham Jamdade, Yanhui Yuan and Matthew J. Realff
Journal of Cleaner Production, 2024, 482, 144187
DOI: 10.1016/j.jclepro.2024.144187

Ageo Meier de Andrade, Pemikar Srifa, Peter Broqvist and Kersti Hermansson
ChemSusChem, 2020, 13, 6574
DOI: 10.1002/cssc.202001560

Chong Liu, Ionut Tranca, Rutger A. van Santen, Emiel J. M. Hensen and Evgeny A. Pidko
J. Phys. Chem. C, 2017, 121, 23520
DOI: 10.1021/acs.jpcc.7b08176

Andrew S. Rosen, Justin M. Notestein and Randall Q. Snurr
The Journal of Chemical Physics, 2020, 152
DOI: 10.1063/5.0010166

Harindu Rajapaksha, Logan J. Augustine, Sara E. Mason and Tori Z. Forbes
Angewandte Chemie, 2023, 135
DOI: 10.1002/ange.202305073

Yunfei Gao, Xijun Wang, Junchen Liu, Chuande Huang, Kun Zhao, Zengli Zhao, Xiaodong Wang and Fanxing Li
Sci. Adv., 2020, 6
DOI: 10.1126/sciadv.aaz9339

Alexei Nikitin and Vladimir Chekhov
J Mol Model, 2021, 27
DOI: 10.1007/s00894-021-04731-2

Xijun Wang, Guozhen Zhang, Li Yang, Edward Sharman and Jun Jiang
WIREs Comput Mol Sci, 2018, 8
DOI: 10.1002/wcms.1369

Madeleine C. Oliver, Shanshan Wang and Liangliang Huang
Langmuir, 2024, 40, 23424
DOI: 10.1021/acs.langmuir.4c02938

Israel C. Ribeiro, Felipe D. Picoli, Pedro Ivo R. Moraes, André F. V. Fonseca, Luiz N. Oliveira, Ana Flávia Nogueira and Juarez L. F. Da Silva
ACS Appl. Energy Mater., 2025, 8, 3346
DOI: 10.1021/acsaem.4c02800

P. Bechthold, V. Orazi, A. Juan and J.M. Marchetti
Applied Surface Science, 2022, 583, 152296
DOI: 10.1016/j.apsusc.2021.152296

Dayin Tong, Yaolin Zhao, Yuqi Wang, Shaowei Nie and Songtao Xiao
Computational Materials Science, 2023, 229, 112417
DOI: 10.1016/j.commatsci.2023.112417

Rasmus Kronberg and Kari Laasonen
ACS Catal., 2021, 11, 8062
DOI: 10.1021/acscatal.1c00538

Junpeng Yuan, Xiuying Liu, Xiaodong Li and Jingxin Yu
Materials Today Communications, 2021, 26, 101987
DOI: 10.1016/j.mtcomm.2020.101987

Joshua T. Horton, Alice E. A. Allen, Leela S. Dodda and Daniel J. Cole
J. Chem. Inf. Model., 2019, 59, 1366
DOI: 10.1021/acs.jcim.8b00767

Chinmay V. Mhatre, Jacob J. Wardzala, Priyanka B. Shukla, Mayank Agrawal and J. Karl Johnson
Nanomaterials, 2023, 13, 1793
DOI: 10.3390/nano13111793

Estefania German, Carolina Pistonesi and Valeria Verdinelli
Eur. Phys. J. B, 2019, 92
DOI: 10.1140/epjb/e2019-90659-y

Salah Eddine Boulfelfel, Hanjun Fang, Alan S. S. Daou, Peter I. Ravikovitch and David S. Sholl
ACS Phys. Chem Au, 2025, 5, 533
DOI: 10.1021/acsphyschemau.5c00038

Ronen Kruchinin and Oswaldo Diéguez
ChemPhysChem, 2023, 24
DOI: 10.1002/cphc.202200765

Surabhi Suresh Nair, Muhammad Sajjad, Kanishka Biswas and Nirpendra Singh
ACS Appl. Energy Mater., 2023, 6, 8787
DOI: 10.1021/acsaem.3c01118

Andrew S. Rosen, Justin M. Notestein and Randall Q. Snurr
ACS Catal., 2019, 9, 3576
DOI: 10.1021/acscatal.8b05178

Chuanyi Jia, Qian Wang, Jing Yang, Ke Ye, Xiyu Li, Wenhui Zhong, Hujun Shen, Edward Sharman, Yi Luo and Jun Jiang
ACS Catal., 2022, 12, 3420
DOI: 10.1021/acscatal.1c06015

Sergei F. Vyboishchikov and Alexander A. Voityuk
J Comput Chem, 2019, 40, 875
DOI: 10.1002/jcc.25771

Patrizio Campitelli, Alessia Tombesi, Corrado Di Nicola, Claudio Pettinari, Anna Mauri, Simona Galli, Tongan Yan, Dahuan Liu, Jiaxin Dawn Duan, Subhadip Goswami, Giulia Tuci, Giuliano Giambastiani, Joseph T. Hupp and Andrea Rossin
ACS Appl. Energy Mater., 2023, 6, 9231
DOI: 10.1021/acsaem.3c00780

Arka Prava Sarkar
Int J of Quantum Chemistry, 2024, 124
DOI: 10.1002/qua.27497

Dasol Kim, Sungwon Kim, Jisu Jung, Jaeseung Kim, Sungwook Choi, Carl-Friedrich Schön, Changwoo Lee, Hyeonwook Lim, Jaehun Jeong, Sanghyuck Yu, Yeonsu Jeong, Hanjoo Lee, Sangsoo Kim, Daewoong Nam, Intae Eom, Dogeun Jang, Kyung Sook Kim, Seongil Im, Seungwu Han, Hyunjung Kim and Mann-Ho Cho
ACS Nano, 2025, 19, 9317
DOI: 10.1021/acsnano.5c00755

Zeynel Öztürk
International Journal of Hydrogen Energy, 2022, 47, 35747
DOI: 10.1016/j.ijhydene.2022.08.160

Mario G. Sandoval, Jaspreet Walia, Mohamed S.E. Houache, Yaser Abu-Lebdeh, Pierre Berini, Ricardo Faccio and Arnaud Weck
Applied Surface Science, 2023, 610, 155498
DOI: 10.1016/j.apsusc.2022.155498

Sanchali Mitra, Arnab Kabiraj and Santanu Mahapatra
npj 2D Mater Appl, 2021, 5
DOI: 10.1038/s41699-021-00209-0

Elżbieta Dziadyk-Stopyra, Ionut Tranca, Daniel Smykowski and Bartłomiej M. Szyja
Materials, 2023, 16, 5138
DOI: 10.3390/ma16145138

Carla Yelpo, Ricardo Faccio, Daniel Ariosa and Sofía Favre
J. Phys.: Condens. Matter, 2021, 33, 185705
DOI: 10.1088/1361-648X/abed17

Chao Qi, Mohammad Khalkhali, James S. Grundy, Bo Liu, Aijing Wang and Qingxia Liu
Minerals Engineering, 2021, 170, 106964
DOI: 10.1016/j.mineng.2021.106964

Lupeng Yang, Joshua T. Horton, Michael C. Payne, Thomas J. Penfold and Daniel J. Cole
J. Chem. Theory Comput., 2021, 17, 5021
DOI: 10.1021/acs.jctc.1c00135

F. Boltayev, G.B. Eshonqulov and G.R. Berdiyorov
Computational Materials Science, 2018, 145, 134
DOI: 10.1016/j.commatsci.2018.01.006

Qinglan Zhao, Xinxin Lu, Yinuo Wang, Shangqian Zhu, Yushen Liu, Fei Xiao, Shi Xue Dou, Wei‐Hong Lai and Minhua Shao
Angew Chem Int Ed, 2023, 62
DOI: 10.1002/anie.202307123

Felipe Lopes Oliveira, Conor Cleeton, Rodrigo Neumann Barros Ferreira, Binquan Luan, Amir H. Farmahini, Lev Sarkisov and Mathias Steiner
Sci Data, 2023, 10
DOI: 10.1038/s41597-023-02116-z

Peng Liu, Jingjing Zhang and Donghai Mei
Catalysis Today, 2024, 430, 114553
DOI: 10.1016/j.cattod.2024.114553

Y. Mogulkoc, M. Modarresi, A. Mogulkoc and B. Alkan
Phys. Rev. Applied, 2019, 12
DOI: 10.1103/PhysRevApplied.12.054036

Sergey V. Baykov, Irina I. Fedorova, Daniil M. Ivanov, Artem V. Semenov, Lev E. Zelenkov, Svetlana O. Baykova and Vadim Yu. Kukushkin
Crystal Growth & Design, 2026, 26, 2418
DOI: 10.1021/acs.cgd.5c01745

Fatima Wasim, Naveen Kosar, Tariq Mahmood and Khurshid Ayub
J Mol Model, 2018, 24
DOI: 10.1007/s00894-018-3843-0

Priyanka B. Shukla and J. Karl Johnson
J. Phys. Chem. C, 2022, 126, 17699
DOI: 10.1021/acs.jpcc.2c04629

Raghvender Raghvender, Assil Bouzid, Sylvian Cadars, David Hamani, Philippe Thomas and Olivier Masson
Phys. Rev. B, 2022, 106
DOI: 10.1103/PhysRevB.106.174201

Michael Häfner and Thomas Bredow
J. Phys. Chem. C, 2021, 125, 23764
DOI: 10.1021/acs.jpcc.1c07467

Roderigh Y. Rohling, Ionut C. Tranca, Emiel J. M. Hensen and Evgeny A. Pidko
ACS Catal., 2019, 9, 376
DOI: 10.1021/acscatal.8b03482

Junjie Ning, Kun Shen, Rui Zhao, Kunqi Gao, Jingyu Cai and Linxi Hou
J. Phys. Chem. C, 2024, 128, 11355
DOI: 10.1021/acs.jpcc.4c01825

Xuefeng Liu, Maohuai Wang, Sainan Zhou, Jiahui Wang, Huili Xin, Shuxian Wei, Siyuan Liu, Zhaojie Wang and Xiaoqing Lu
J Mater Sci, 2021, 56, 10414
DOI: 10.1007/s10853-021-05970-7

Chuanyi Jia, Xijun Wang, Wenhui Zhong, Zhunzhun Wang, Oleg V. Prezhdo, Yi Luo and Jun Jiang
ACS Appl. Mater. Interfaces, 2019, 11, 9629
DOI: 10.1021/acsami.9b00925

Dong Zhang, X.H. Tang, Edward Humphries and D.Y. Li
Wear, 2023, 523, 204808
DOI: 10.1016/j.wear.2023.204808

Hakan Demir and Seda Keskin
Journal of CO2 Utilization, 2022, 55, 101811
DOI: 10.1016/j.jcou.2021.101811

Sebastian Godoy-Gutierrez, Anthony Ropp, Karim Azouzi, Julien Pilmé, Sophie Carenco and David Loffreda
J. Phys. Chem. C, 2024, 128, 16501
DOI: 10.1021/acs.jpcc.4c05040

Ameevardhan Singh Patyal and Joshua D. Howe
J. Phys. Chem. C, 2025, 129, 2090
DOI: 10.1021/acs.jpcc.4c05974

Minchao Qin, Haibo Xue, Hengkai Zhang, Hanlin Hu, Kuan Liu, Yuhao Li, Zhaotong Qin, Junjie Ma, Hepeng Zhu, Keyou Yan, Guojia Fang, Gang Li, U‐Ser Jeng, Geert Brocks, Shuxia Tao and Xinhui Lu
Advanced Materials, 2020, 32
DOI: 10.1002/adma.202004630

Samuel A. Fosu, Vsevolod D. Dergachev, Daria D. Nakritskaia, Thomas J. Summers, Sergey A. Varganov and David C. Cantu
J. Phys. Chem. A, 2025, 129, 198
DOI: 10.1021/acs.jpca.4c08008

Sofia Favre, Marcos Mazini, Carla Yelpo, Daniel Ariosa and Ricardo Faccio
Materials Chemistry and Physics, 2020, 256, 123737
DOI: 10.1016/j.matchemphys.2020.123737

Abhishek Bagusetty, Joshua Livingston and J. Karl Johnson
J. Phys. Chem. C, 2019, 123, 1566
DOI: 10.1021/acs.jpcc.8b09001

Vadim V. Korolev, Yuriy M. Nevolin, Thomas A. Manz and Pavel V. Protsenko
J. Chem. Inf. Model., 2021, 61, 5774
DOI: 10.1021/acs.jcim.1c01124

Srihari M. Kastuar and Chinedu E. Ekuma
Sci. Adv., 2024, 10
DOI: 10.1126/sciadv.adl6752

Qinglan Zhao, Xinxin Lu, Yinuo Wang, Shangqian Zhu, Yushen Liu, Fei Xiao, Shi Xue Dou, Wei‐Hong Lai and Minhua Shao
Angewandte Chemie, 2023, 135
DOI: 10.1002/ange.202307123

Kun Shen, Junjie Ning, Rui Zhao, Kunqi Gao, Xiangyu Yin and Linxi Hou
Int J of Quantum Chemistry, 2024, 124
DOI: 10.1002/qua.27453

Andrew S. Rosen, Victor Fung, Patrick Huck, Cody T. O’Donnell, Matthew K. Horton, Donald G. Truhlar, Kristin A. Persson, Justin M. Notestein and Randall Q. Snurr
npj Comput Mater, 2022, 8
DOI: 10.1038/s41524-022-00796-6

Weiji Lai, Yanliang Yi, Florian Vogel, Tianlong Wu, Jia Wang, Wei Li, Guodong Sun and Xiaojian Wang
Journal of Alloys and Compounds, 2025, 1046, 184776
DOI: 10.1016/j.jallcom.2025.184776

Saranya Velliyarat and Jan-Niklas Boyn
J. Phys. Chem. C, 2025, 129, 22659
DOI: 10.1021/acs.jpcc.5c07248

Carla Yelpo, Sofía Favre, Daniel Ariosa and Ricardo Faccio
Electron. Struct., 2023, 5, 015002
DOI: 10.1088/2516-1075/acbff9

Tobie J. Matemb Ma Ntep, Mohammad Wahiduzzaman, Eric Laurenz, Ieuan Cornu, Georges Mouchaham, Iurii Dovgaliuk, Shyamapada Nandi, Klaus Knop, Christian Jansen, Farid Nouar, Pierre Florian, Gerrit Füldner, Guillaume Maurin, Christoph Janiak and Christian Serre
Advanced Materials, 2024, 36
DOI: 10.1002/adma.202211302

Yanhui Zhang and Stefano Sanvito
Phys. Rev. Materials, 2019, 3
DOI: 10.1103/PhysRevMaterials.3.073604

Alicia Y. Leem and Haoyuan Chen
Molecular Simulation, 2023, 49, 1135
DOI: 10.1080/08927022.2023.2220411

Çağıl Kaderoğlu and Şinasi Ellıaltioğlu
J. Phys. Chem. C, 2019, 123, 11639
DOI: 10.1021/acs.jpcc.9b00623

Golibjon. R. Berdiyorov, Mohamed E. Madjet and Khaled. A. Mahmoud
Membranes, 2021, 11, 543
DOI: 10.3390/membranes11070543

B. L. Liao, S. X. Li and Y. J. Yin
Russ J Coord Chem, 2018, 44, 39
DOI: 10.1134/S1070328418010062

V. Orazi, R.E. Ambrusi, J.M. Marchetti and M.E. Pronsato
International Journal of Hydrogen Energy, 2020, 45, 30805
DOI: 10.1016/j.ijhydene.2020.08.106

Qihua Li, Silvia Gaastra‐Nedea, David Smeulders and Shuxia Tao
EcoMat, 2023, 5
DOI: 10.1002/eom2.12320

Thomas Ludwig, Joseph A. Gauthier, Kristopher S. Brown, Stefan Ringe, Jens K. Nørskov and Karen Chan
J. Phys. Chem. C, 2019, 123, 5999
DOI: 10.1021/acs.jpcc.8b11571

Qihua Li, Zehua Chen, Ionut Tranca, Silvia Gaastra-Nedea, David Smeulders and Shuxia Tao
Applied Surface Science, 2021, 538, 148058
DOI: 10.1016/j.apsusc.2020.148058

Alexander Holm, Astrid Kupferer, Stephan Mändl, Andriy Lotnyk and Stefan G. Mayr
Advcd Theory and Sims, 2022, 5
DOI: 10.1002/adts.202200063

Goktug Ercakir, Gokhan Onder Aksu, Cigdem Altintas and Seda Keskin
ACS Eng. Au, 2023, 3, 488
DOI: 10.1021/acsengineeringau.3c00039

Chen-Hao Yeh, Thong Minh Le Pham, Santhanamoorthi Nachimuthu and Jyh-Chiang Jiang
ACS Catal., 2019, 9, 8230
DOI: 10.1021/acscatal.9b01910

Seema Gautam and Neetu Goel
Journal of CO2 Utilization, 2022, 65, 102246
DOI: 10.1016/j.jcou.2022.102246

Farnaz Heidar-Zadeh, Paul W. Ayers, Toon Verstraelen, Ivan Vinogradov, Esteban Vöhringer-Martinez and Patrick Bultinck
J. Phys. Chem. A, 2018, 122, 4219
DOI: 10.1021/acs.jpca.7b08966

Babak Farhadi Jahromi, Sumukh Shankar Sharadaprasad and Rochus Schmid
Adv Funct Materials, 2026
DOI: 10.1002/adfm.202523872

Yuxiang Wang, Chang Han and Susan B. Sinnott
Langmuir, 2024, 40, 5688
DOI: 10.1021/acs.langmuir.3c03169

Л. С. Чумакова, А. В. Бакулин and С. Е. Кулькова
Himičeskaâ fizika, 2023, 42, 78
DOI: 10.31857/S0207401X23070051

Abhishek Bagusetty and J. Karl Johnson
J. Phys. Chem. Lett., 2019, 10, 518
DOI: 10.1021/acs.jpclett.8b03627

Dong Zhang, Y. Q. Tang, R. L. Liu, D. Y. Li, Q. Y. Li and Wei Li
Journal of Applied Physics, 2022, 132
DOI: 10.1063/5.0109067

Rui Zhao, Shumin Chen, Chengfeng Liang, Kunqi Gao, Longqiang Xiao and Linxi Hou
The Journal of Chemical Physics, 2026, 164
DOI: 10.1063/5.0308542

Xuejian Qin and Taoyuze Lv
Chemistry, 2026, 8, 34
DOI: 10.3390/chemistry8030034

Meeri Lembinen, Ergo Nõmmiste, Heigo Ers, Borja Docampo‐Álvarez, Jaanus Kruusma, Enn Lust and Vladislav B. Ivaništšev
Int J of Quantum Chemistry, 2020, 120
DOI: 10.1002/qua.26247

Charlie Adams, Joshua T. Horton, Lily Wang, Simon Boothroyd, David L. Mobley, David W. Wright and Daniel J. Cole
J. Chem. Theory Comput., 2025, 21, 12133
DOI: 10.1021/acs.jctc.5c01520

Hui Zhang, Qiang Fu, Hongyun Qin, Xia Chen, Qicheng Zhang, Zixu Dong, Haoyuan Li, Shoudong Wang and Ming Wang
International Journal of Hydrogen Energy, 2023, 48, 26251
DOI: 10.1016/j.ijhydene.2023.03.348

Seung Zeon Han, Il-Seok Jeong, Hidemi Kato and Eun-Ae Choi
Journal of Materials Research and Technology, 2025, 38, 4806
DOI: 10.1016/j.jmrt.2025.08.286

Ilkay Ozdemir, Handan Arkin, Milorad V. Milošević, Johannes V. Barth and Ethem Aktürk
Surfaces and Interfaces, 2024, 46, 104169
DOI: 10.1016/j.surfin.2024.104169

Anna M. Cheranyova, Lev E. Zelenkov, Sergey V. Baykov, Yulia A. Izotova, Daniil M. Ivanov, Nadezhda A. Bokach and Vadim Yu. Kukushkin
Inorg. Chem., 2024, 63, 14943
DOI: 10.1021/acs.inorgchem.4c01570

Juliane Fiates, Albert F.B. Bittencourt, Tuanan C. Lourenço, Luís G. Dias and Juarez L.F. Da Silva
Journal of Molecular Liquids, 2024, 395, 123930
DOI: 10.1016/j.molliq.2023.123930

Sung Sakong and Axel Groß
The Journal of Chemical Physics, 2018, 149
DOI: 10.1063/1.5040056

Gokce Guven, Ahmet Topcu, Mehmet Somer, Semih Afyon, Ayberk Yilmaz and Olcay Bolukbasi
Vibrational Spectroscopy, 2022, 119, 103354
DOI: 10.1016/j.vibspec.2022.103354

Diana Liepinya and Manuel Smeu
Energy Mater Adv, 2021, 2021
DOI: 10.34133/2021/9769347

Somayeh Faraji, Busheng Wang, Hubert Okadome Valencia and Gilles Frapper
Phys. Rev. Materials, 2021, 5
DOI: 10.1103/PhysRevMaterials.5.124007

Jeison Manuel Arroyave, Rubén E. Ambrusi, María Estela Pronsato, Alfredo Juan, Marcelo Fabian Pistonesi and María Eugenia Centurión
J. Phys. Chem. B, 2020, 124, 2425
DOI: 10.1021/acs.jpcb.9b10430

Polina V. Evstigneeva, Alexander L. Trigub, Dmitriy A. Chareev, Max S. Nickolsky and Boris R. Tagirov
Minerals, 2021, 11, 79
DOI: 10.3390/min11010079

Guiru Wang, Cuimei Zhi, Yuanyang Wang and Qiang Wang
Computational and Theoretical Chemistry, 2023, 1227, 114228
DOI: 10.1016/j.comptc.2023.114228

Andreas Röckert, Jolla Kullgren, Daniel Sethio, Lorenzo Agosta and Kersti Hermansson
The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0147518

Inass El Hajj, Barbara Laïk, Adama Gassama, Mohamed Bensifia, Kassiogé Dembélé, Charafeddine Jama, Judith Monnier, Céline Léonard, Abderrahim Yassar and Fatima Bouanis
Surface and Coatings Technology, 2024, 494, 131412
DOI: 10.1016/j.surfcoat.2024.131412

Germán Pérez-Sánchez, Tiago L.P. Galvão, João Tedim and José R.B. Gomes
Applied Clay Science, 2018, 163, 164
DOI: 10.1016/j.clay.2018.06.037

Y. K. Lin, Ajay Tiwari, C. W. Wang, J.-Y. Lin, M.-J. Hsieh, T. W. Yen, Y. C. Chuang, Y. C. Lai, Arkadeb Pal, H. D. Yang and D. Chandrasekhar Kakarla
Phys. Rev. Materials, 2025, 9
DOI: 10.1103/rqpb-qwkp

Shoucheng Cui, Jiasi Zhao, Hongbo Xu, Nan Peng and Liqiang Liu
Langmuir, 2025, 41, 5884
DOI: 10.1021/acs.langmuir.4c04557

Xuezeng Lu, Dominic P. Goronzy, Carlos G. Torres-Castanedo, Paul Masih Das, Maryam Kazemzadeh-Atoufi, Anthony McFadden, Corey Rae H. McRae, Peter W. Voorhees, Vinayak P. Dravid, Michael J. Bedzyk, Mark C. Hersam and James M. Rondinelli
Phys. Rev. Materials, 2022, 6
DOI: 10.1103/PhysRevMaterials.6.064402

Hieu T. Hoang, Ha L. Nguyen, Thang B. Phan, Sareeya Bureekaew, Yoshiyuki Kawazoe, Duc Nguyen-Manh and Hung M. Le
J. Phys. Chem. C, 2018, 122, 23543
DOI: 10.1021/acs.jpcc.8b07159

Sajal Kanti Dutta, Baljit Singh, Horia Metiu and Vishal Agarwal
J. Phys. Chem. C, 2024, 128, 123
DOI: 10.1021/acs.jpcc.3c07024

Albert F. B. Bittencourt, Paulo C. D. Mendes, Gustavo P. Valença and Juarez L. F. Da Silva
Phys. Rev. Materials, 2021, 5
DOI: 10.1103/PhysRevMaterials.5.075003

Thu Thuy Pham, Chien Thang Pham, Hong Nhung Nguyen, Quang Khanh Nguyen, Anh Son Nguyen, David Cornil, Jérôme Cornil, Thuy Duong Nguyen, Alice Belfiore, Thi Xuan Hang To and Marie-Georges Olivier
Journal of Molecular Structure, 2026, 1351, 144342
DOI: 10.1016/j.molstruc.2025.144342

M. Kanli, A. Onen, A. Mogulkoc and E. Durgun
Computational Materials Science, 2019, 167, 13
DOI: 10.1016/j.commatsci.2019.05.018

Xueyao Zhou, Harmina Vejayan, Rainer D. Beck, Hua Guo and Bin Jiang
J. Phys. Chem. Lett., 2021, 12, 11164
DOI: 10.1021/acs.jpclett.1c03342

Jacob J. Wardzala, Jonathan P. Ruffley, Isabella Goodenough, Allie M. Schmidt, Priyanka B. Shukla, Xin Wei, Abhishek Bagusetty, Mattheus De Souza, Prasenjit Das, Dorian J. Thompson, Christopher J. Karwacki, Christopher E. Wilmer, Eric Borguet, Nathaniel L. Rosi and J. Karl Johnson
J. Phys. Chem. C, 2020, 124, 28469
DOI: 10.1021/acs.jpcc.0c07040

Mattia Scardamaglia, Juan Casanova-Cháfer, Robert Temperton, Fatima Ezahra Annanouch, Amin Mohammadpour, Gabriel Malandra, Arkaprava Das, Aanchal Alagh, Imane Arbouch, Loïc Montoisy, David Cornil, Jérôme Cornil, Eduard Llobet and Carla Bittencourt
ACS Sens., 2024, 9, 4079
DOI: 10.1021/acssensors.4c01033

Farnaz Heidar-Zadeh, Ivan Vinogradov and Paul W. Ayers
Theor Chem Acc, 2017, 136
DOI: 10.1007/s00214-017-2077-z

Zijun Deng and Lev Sarkisov
J. Phys. Chem. C, 2024, 128, 10202
DOI: 10.1021/acs.jpcc.4c01692

Xiao-Dong Li, Peng-Hui Yang, Xiao-Yu Huang, Xiu-Ying Liu, Jing-Xin Yu and Zheng Chen
SSRN Journal, 2022
DOI: 10.2139/ssrn.4164520

Richard E. Overstreet, Dennis G. Thomas and John R. Cort
J. Chem. Inf. Model., 2024, 64, 9424
DOI: 10.1021/acs.jcim.4c00986

Israel C. Ribeiro, Andreia de Morais, Lucas G. Chagas, Jilian N. de Freitas, Ramiro M. dos Santos, Matheus P. Lima and Juarez L. F. Da Silva
J. Phys. Chem. C, 2025, 129, 19925
DOI: 10.1021/acs.jpcc.5c04429

Yuwei Guo, Sofia Apergi, Nan Li, Mengyu Chen, Chunyang Yin, Zhongcheng Yuan, Feng Gao, Fangyan Xie, Geert Brocks, Shuxia Tao and Ni Zhao
Nat Commun, 2021, 12
DOI: 10.1038/s41467-021-20970-6

Guobin Zhao, Logan M. Brabson, Saumil Chheda, Ju Huang, Haewon Kim, Kunhuan Liu, Kenji Mochida, Thang D. Pham, Prerna, Gianmarco G. Terrones, Sunghyun Yoon, Lionel Zoubritzky, François-Xavier Coudert, Maciej Haranczyk, Heather J. Kulik, Seyed Mohamad Moosavi, David S. Sholl, J. Ilja Siepmann, Randall.Q. Snurr and Yongchul G. Chung
Matter, 2025, 8, 102140
DOI: 10.1016/j.matt.2025.102140

Satish Kumar Iyemperumal, Thomas G. Fenton, Samantha L. Gillingham, Alexander D. Carl, Ronald L. Grimm, Gonghu Li and N. Aaron Deskins
The Journal of Chemical Physics, 2019, 151
DOI: 10.1063/1.5110300

Zijun Deng and Lev Sarkisov
Chem. Mater., 2024, 36, 9806
DOI: 10.1021/acs.chemmater.4c01969

Jéssica Santos Rego, Caetano Rodrigues Miranda and Maurice de Koning
Phys. Rev. Materials, 2022, 6
DOI: 10.1103/PhysRevMaterials.6.063604

A.V. BAKULIN , L.S. CHUMAKOVA and S.E. KULKOVA
FM, 2024, 27
DOI: 10.55652/1683-805X_2024_27_5_65-76

Jiajia Huang, Xu Cai, Yanli Li, Zhongpu Fang, Yi Li, Wei Lin, Shuping Huang and Yongfan Zhang
The Journal of Chemical Physics, 2022, 156
DOI: 10.1063/5.0090071

Rishit S. Shukla, Vidit B. Zala, Sanjeev K. Gupta and P. N. Gajjar
Interactions, 2024, 245
DOI: 10.1007/s10751-024-01998-8

Abhishek Bagusetty, Pabitra Choudhury, Wisssam A. Saidi, Bridget Derksen, Elizabeth Gatto and J. Karl Johnson
Phys. Rev. Lett., 2017, 118
DOI: 10.1103/PhysRevLett.118.186101

Dhaneesh Kumar, Jack Hellerstedt, Bernard Field, Benjamin Lowe, Yuefeng Yin, Nikhil V. Medhekar and Agustin Schiffrin
Adv Funct Materials, 2021, 31
DOI: 10.1002/adfm.202106474

Stanislav K. Ignatov, Sergey V. Panteleev and Artëm E. Masunov
J. Phys. Chem. A, 2026, 130, 2287
DOI: 10.1021/acs.jpca.5c07492

Joshua J. Brown and Alister J. Page
The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0045526

Jianshi Sun, Ge Chen, Shouhang Li and Xiangjun Liu
J. Phys. Chem. C, 2023, 127, 17567
DOI: 10.1021/acs.jpcc.3c03201

Vikas Tiwari and Tarak Karmakar
Nano Lett., 2025, 25, 5940
DOI: 10.1021/acs.nanolett.5c01340

Aditya Goyal, Horia Metiu and Vishal Agarwal
J. Phys. Chem. C, 2026, 130, 5115
DOI: 10.1021/acs.jpcc.6c00393

Jianyong He, Wei Sun, Daixiong Chen, Zhiyong Gao and Chenyang Zhang
Langmuir, 2021, 37, 3490
DOI: 10.1021/acs.langmuir.1c00322

Suresh V. Chaudhari, Nikhil M. Solanki, Vidit B. Zala, Rishit S. Shukla, Sanjeev K. Gupta and P. N. Gajjar
Interactions, 2024, 245
DOI: 10.1007/s10751-024-02065-y

Agnieszka Węgrzyn, Stefan Witkowski, Dorota Majda, Marek Białoruski, Paweł Miśkowiec, Sylwia Skórkiewicz and Witold Piskorz
Separation and Purification Technology, 2025, 377, 133963
DOI: 10.1016/j.seppur.2025.133963

J. Juan, R.E. Ambrusi, G.P. Brizuela and J.M. Marchetti
Applied Surface Science, 2025, 704, 163493
DOI: 10.1016/j.apsusc.2025.163493

Chinedu E. Ekuma and Sina Najmaei
ACS Appl. Nano Mater., 2020, 3, 7136
DOI: 10.1021/acsanm.0c01465

Liu Xiuying, Hao Chen, Junpeng Yuan, Jilong Huang, Xiaodong Li and Jingxin Yu
Zeitschrift für Naturforschung A, 2023, 78, 863
DOI: 10.1515/zna-2023-0065

Ilya V. Yakovlev, Aleksandr A. Shubin, Evgeniy S. Papulovskiy, Alexander V. Toktarev and Olga B. Lapina
Langmuir, 2024, 40, 6384
DOI: 10.1021/acs.langmuir.3c03969

Ranjini Sarkar, Sweta Kumari and Tarun Kumar Kundu
Journal of Molecular Graphics and Modelling, 2020, 97, 107577
DOI: 10.1016/j.jmgm.2020.107577

Shanyong Chen, Changchang Lv, Ling Liu, Muhong Li, Jian Liu, Jinyang Ma, Panpan Hao, Xuan Wang, Weiping Ding, Mingjiang Xie and Xuefeng Guo
Journal of Energy Chemistry, 2021, 59, 212
DOI: 10.1016/j.jechem.2020.11.004

David Cornil, Hugues Wiame, Benoit Lecomte, Jérôme Cornil and David Beljonne
ACS Appl. Mater. Interfaces, 2017, 9, 18346
DOI: 10.1021/acsami.7b03269

Juan Jose Gutierrez-Sevillano, Agata Podsiadły-Paszkowska, Bartłomiej M. Szyja and Sofia Calero
Applied Surface Science, 2021, 560, 149884
DOI: 10.1016/j.apsusc.2021.149884

Ankit Kumar, Sivasubramaniyan S. Vishak, Anustoop Das, Kanishka Biswas, Prasenjit Ghosh and Surjeet Singh
Chem. Mater., 2025, 37, 1370
DOI: 10.1021/acs.chemmater.4c02094

Miao Chang, Fei Wang, Yan Wei, Qingyuan Yang, Jie‐Xin Wang, Dahuan Liu and Jian‐Feng Chen
AIChE Journal, 2022, 68
DOI: 10.1002/aic.17794

V. G. Luk’yanchuk, A. V. Lankin and G. E. Norman
Jetp Lett., 2023, 118, 597
DOI: 10.1134/S002136402360297X

Xianxuan Ren, Rozemarijn D.E. Krösschell, Zhuowu Men, Peng Wang, Ivo A.W. Filot and Emiel J.M. Hensen
Chinese Journal of Catalysis, 2025, 72, 289
DOI: 10.1016/S1872-2067(24)60278-0

D.T. Ta, A.K. Tieu, H. Zhu, M.H. Le, T.T.H. Ta, V.N. Tran and S. Wan
Chemical Physics, 2019, 520, 8
DOI: 10.1016/j.chemphys.2018.12.011

Xianxuan Ren, Zhuowu Men, Peng Wang, Ivo A.W. Filot and Emiel J.M. Hensen
Applied Catalysis B: Environment and Energy, 2025, 374, 125403
DOI: 10.1016/j.apcatb.2025.125403

Roman Gröger and Jan Fikar
Philosophical Magazine, 2026, 106, 650
DOI: 10.1080/14786435.2025.2572371

Mikhail S. Shilov and Sergey V. Pavlov
Physica E: Low-dimensional Systems and Nanostructures, 2026, 181, 116544
DOI: 10.1016/j.physe.2026.116544

Daniel D. Mottern, Andrei L. Kolesnikov, Gennady Y. Gor and Joshua Young
J. Phys. Chem. C, 2026
DOI: 10.1021/acs.jpcc.6c01608

Farnaz Heidar-Zadeh, Paul W. Ayers and Patrick Bultinck
J Mol Model, 2017, 23
DOI: 10.1007/s00894-017-3514-6

Harindu Rajapaksha, Logan J. Augustine, Sara E. Mason and Tori Z. Forbes
Angew Chem Int Ed, 2023, 62
DOI: 10.1002/anie.202305073

Rui Zhao, Chengfeng Liang, Shumin Chen, Xiangyu Yin, Kunqi Gao and Linxi Hou
J. Phys. Chem. C, 2025, 129, 21145
DOI: 10.1021/acs.jpcc.5c05361

Chengxin Ji and Kang Zhang
J Mater Sci, 2024, 59, 9371
DOI: 10.1007/s10853-024-09744-9

Tianyi Liu, Pengfei Cheng, Jiaojiao Liu, Li Yang, Zhen Li, Yimeng Li and Weiqiao Deng
Chemical Engineering Journal, 2024, 502, 157851
DOI: 10.1016/j.cej.2024.157851

Alina Z. Vela-Carrillo, Rodrigo J. Martínez, Luis A. Godínez, Josué D. García-Espinoza, Eugenia Aldeco-Pérez and Irma Robles
Biomass Conv. Bioref., 2025, 15, 10675
DOI: 10.1007/s13399-024-05924-4

Sen Liu, Maohuai Wang, Shuxian Wei, Siyuan Liu, Zhaojie Wang, Chi-Man Lawrence Wu, Daofeng Sun and Xiaoqing Lu
Journal of Colloid and Interface Science, 2023, 650, 1361
DOI: 10.1016/j.jcis.2023.07.058

Monica Malik, Jin Suk Chung and Sung Gu Kang
Materials Chemistry and Physics, 2026, 352, 132013
DOI: 10.1016/j.matchemphys.2026.132013

Jing‐Yu Ren, Ying Hua, Xin‐Yi Yang, Shuai Wang, Zhi‐Rui Niu and Yan‐Zhong Zhen
Rare Metals, 2026, 45
DOI: 10.1002/rar2.70100

Vidit B. Zala, Rishit S. Shukla, Asadollah Bafekry, Sanjeev K. Gupta and Pankajkumar N. Gajjar
SSRN Journal, 2022
DOI: 10.2139/ssrn.4164463

Samantha J. Kruse, Harindu Rajapaksha, Leonard R. MacGillivray, Jay A. LaVerne and Tori Z. Forbes
Chemistry A European J, 2023, 29
DOI: 10.1002/chem.202302653

Ishan Pandey, Li-Chiang Lin, Chau-Chyun Chen and Joshua D. Howe
Langmuir, 2023, 39, 18187
DOI: 10.1021/acs.langmuir.3c01551

Alexei Nikitin
J Comput Aided Mol Des, 2020, 34, 437
DOI: 10.1007/s10822-019-00256-2

Qin Xie and Andrew P. Horsfield
J. Chem. Inf. Model., 2024, 64, 4419
DOI: 10.1021/acs.jcim.4c00376

Vadim V. Korolev, Artem Mitrofanov, Ekaterina I. Marchenko, Nickolay N. Eremin, Valery Tkachenko and Stepan N. Kalmykov
Chem. Mater., 2020, 32, 7822
DOI: 10.1021/acs.chemmater.0c02468

Connaire McCready, Kristina Sladekova, Stuart Conroy, José R. B. Gomes, Ashleigh J. Fletcher and Miguel Jorge
J. Chem. Theory Comput., 2024, 20, 4869
DOI: 10.1021/acs.jctc.4c00287

Limin Wang, Wei Xiao, Lu Sun, Rong Yang, Jinqiu Yu and Ligen Wang
Journal of Rare Earths, 2024, 42, 155
DOI: 10.1016/j.jre.2023.01.013

Arka Prava Sarkar, Muhammad Saleh and Sandeep Kumar Reddy
Langmuir, 2026, 42, 4839
DOI: 10.1021/acs.langmuir.5c05813

Marcel Balçık, Sadiye Velioğlu, S. Birgül Tantekin-Ersolmaz and M. Göktuğ Ahunbay
Polymer, 2020, 205, 122789
DOI: 10.1016/j.polymer.2020.122789

Xavier Deraet, Jan Turek, Mercedes Alonso, Frederik Tielens, Bert M. Weckhuysen, Monica Calatayud and Frank De Proft
ChemPhysChem, 2023, 24
DOI: 10.1002/cphc.202200785

Yilang Sun, Ameevardhan Singh Patyal, George Hana, Ke Wu, Isreq Real, Chao Zhou, Jennifer L. Guelfo, Joshua D. Howe and Yuexiao Shen
Water Research, 2026, 290, 125006
DOI: 10.1016/j.watres.2025.125006

Ben McLean, Grant B. Webber and Alister J. Page
J. Phys. Chem. C, 2020, 124, 11662
DOI: 10.1021/acs.jpcc.0c00748

Yifan Gu, Jia-Jia Zheng, Ken-ichi Otake, Shigeyoshi Sakaki, Hirotaka Ashitani, Yoshiki Kubota, Shogo Kawaguchi, Ming-Shui Yao, Ping Wang, Ying Wang, Fengting Li and Susumu Kitagawa
Nat Commun, 2023, 14
DOI: 10.1038/s41467-023-39470-w

J. Juan, L. Fernández-Werner, P. Bechthold, M.J. Jiménez, P.V. Jasen, R. Faccio and E.A. Gonzalez
Applied Surface Science, 2021, 566, 150679
DOI: 10.1016/j.apsusc.2021.150679

Stijn Fias, Farnaz Heidar‐Zadeh, James S. M. Anderson, Paul W. Ayers and Robert G. Parr
J Comput Chem, 2018, 39, 1044
DOI: 10.1002/jcc.25114

Shumin Chen, Chengfeng Liang, Rui Zhao, Kunqi Gao, Longqiang Xiao and Linxi Hou
Materials Today Communications, 2025, 48, 113481
DOI: 10.1016/j.mtcomm.2025.113481

Siby Thomas, Ajith Kulangara Madam and Mohsen Asle Zaeem
J. Phys. Chem. C, 2020, 124, 5910
DOI: 10.1021/acs.jpcc.9b11441

Stoyan P. Gramatikov, Petko St. Petkov, Zhendong Wang, Weimin Yang and Georgi N. Vayssilov
Front. Chem. Sci. Eng., 2024, 18
DOI: 10.1007/s11705-024-2417-1

V. G. Luk'yanchuk, A. V. Lankin and G. E. Norman
Pisʹma v žurnal êksperimentalʹnoj i teoretičeskoj fiziki, 2023, 118, 609
DOI: 10.31857/S1234567823200107

João Pires, Joana Fernandes, Kevin Dedecker, José R. B. Gomes, Germán Pérez-Sánchez, Farid Nouar, Christian Serre and Moisés L. Pinto
ACS Appl. Mater. Interfaces, 2019, 11, 27410
DOI: 10.1021/acsami.9b07115

L. S. Chumakova, A. V. Bakulin and S. E. Kulkova
Russ. J. Phys. Chem. B, 2023, 17, 853
DOI: 10.1134/S199079312304005X

Oxana Andriuc, Martin Siron and Kristin A. Persson
Surface Science, 2025, 758, 122745
DOI: 10.1016/j.susc.2025.122745

William B. Motherwell, Rafael B. Moreno, Ilias Pavlakos, Josephine R. T. Arendorf, Tanzeel Arif, Graham J. Tizzard, Simon J. Coles and Abil E. Aliev
Angewandte Chemie, 2018, 130, 1207
DOI: 10.1002/ange.201708485

Y. Mogulkoc, A. Mogulkoc, H. E. Guler and E. Durgun
Phys. Rev. Materials, 2021, 5
DOI: 10.1103/PhysRevMaterials.5.124002

A. V. Bakulin and S. E. Kulkova
J. Exp. Theor. Phys., 2019, 129, 413
DOI: 10.1134/S1063776119070033

Israel C. Ribeiro, Pedro Ivo R. Moraes, Albert F.B. Bittencourt and Juarez L.F. Da Silva
Applied Surface Science, 2024, 678, 161098
DOI: 10.1016/j.apsusc.2024.161098

Mehdi Zare, Pavel A. Kots, Zachary R. Hinton, Thomas H. Epps, LaShanda T.J. Korley, Stavros Caratzoulas and Dionisios G. Vlachos
Applied Catalysis B: Environment and Energy, 2024, 351, 123969
DOI: 10.1016/j.apcatb.2024.123969

Andreas Röckert, Jolla Kullgren and Kersti Hermansson
J. Chem. Theory Comput., 2022, 18, 7683
DOI: 10.1021/acs.jctc.2c00135

A․J․González Fá, P. Bechthold, A. Juan and J.M. Marchetti
Applied Surface Science Advances, 2024, 24, 100657
DOI: 10.1016/j.apsadv.2024.100657

Jafar Azizi, Axel Groß and Holger Euchner
Batteries & Supercaps, 2026, 9
DOI: 10.1002/batt.202500382

Gabriele Boschetto, Stefania Carapezzi and Aida Todri-Sanial
ACS Appl. Electron. Mater., 2023, 5, 2977
DOI: 10.1021/acsaelm.2c01722

Vaishnavi Vishnubhotla, Arnab Kabiraj, Aninda J. Bhattacharyya and Santanu Mahapatra
J. Phys. Chem. C, 2022, 126, 8605
DOI: 10.1021/acs.jpcc.2c02727

Mohammad Shohel, Nathan R. Bays, Nickolas J. Gantzler, Jessica A. LaFond, Samantha M. Kruse, Jessica K. Román-Kustas, Perla A. Salinas, Bidemi T. Fashina, Mark J. Rigali, Andrew W. Knight, N. Scott Bobbitt, Ryan D. Davis and Jessica N. Kruichak
Total Environment Engineering, 2026, 6, 100063
DOI: 10.1016/j.teengi.2025.100063

Mriganka Singh, Maged Abdelsamie, Qihua Li, Tim Kodalle, Do-Kyoung Lee, Simon Arnold, Davide R. Ceratti, Jonathan L. Slack, Craig P. Schwartz, Christoph J. Brabec, Shuxia Tao and Carolin M. Sutter-Fella
Chem. Mater., 2023, 35, 7450
DOI: 10.1021/acs.chemmater.3c00799

Yuanming Li, Jie Zhao, Xiangkun Elvis Cao and Shuangjun Li
Separation and Purification Technology, 2026, 394, 137462
DOI: 10.1016/j.seppur.2026.137462

M.H. Le, A.K. Tieu, H. Zhu, D.T. Ta, H. Yu, T.T.H. Ta and V.N. Tran
Chemical Physics, 2020, 538, 110919
DOI: 10.1016/j.chemphys.2020.110919

Rozemarijn D.E. Krösschell, Emiel J.M. Hensen and Ivo A.W. Filot
J. Phys. Chem. C, 2024, 128, 8947
DOI: 10.1021/acs.jpcc.4c00144

Maximilian Buchta, Felix Hoff, Lucas Bothe, Niklas Penner, Christoph Ringkamp, Thomas Schmidt, Jan Köttgen, Timo Veslin, Ka Lei Mak, Jonathan Frank, Dasol Kim and Matthias Wuttig
Small, 2025, 21
DOI: 10.1002/smll.202508738

Junpeng Yuan, Xiuying Liu, Hui Wang and Xiaodong Li
Computational Materials Science, 2023, 216, 111872
DOI: 10.1016/j.commatsci.2022.111872

Vinson Liao, Maximilian Cohen, Yifan Wang and Dionisios G. Vlachos
Nat Commun, 2023, 14
DOI: 10.1038/s41467-023-37664-w

A. V. Bakulin, L. S. Chumakova and S. E. Kulkova
Phys Mesomech, 2025, 28, 55
DOI: 10.1134/S1029959924600836

Mohamed Bensifia, Fatima Bouanis and Céline Léonard
Computational Condensed Matter, 2025, 42, e00998
DOI: 10.1016/j.cocom.2024.e00998

Jin Dai, Qian Chen, Tobias Glossmann and Wei Lai
Computational Materials Science, 2019, 162, 333
DOI: 10.1016/j.commatsci.2019.02.044

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Advcd Theory and Sims, 2025, 8
DOI: 10.1002/adts.202400458

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FlatChem, 2022, 35, 100413
DOI: 10.1016/j.flatc.2022.100413

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Journal of Applied Physics, 2021, 129
DOI: 10.1063/5.0029990