UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

This article is cited by 5747 publications.

1. Chaoyu Wang, Yuxiang Ni, Chaoyang Zhang, Xianggui Xue. Crystal Structure Prediction of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) by a Tailor-Made OPLS-AA Force Field. Crystal Growth & Design 2021, 21 (5) , 3037-3046. https://doi.org/10.1021/acs.cgd.1c00208
2. Shyamapada Nandi, Sujing Wang, Mohammad Wahiduzzaman, Vibhav Yadav, Kiran Taksande, Guillaume Maurin, Christian Serre, Sabine Devautour-Vinot. Multivariate Sulfonic-Based Titanium Metal–Organic Frameworks as Super-protonic Conductors. ACS Applied Materials & Interfaces 2021, 13 (17) , 20194-20200. https://doi.org/10.1021/acsami.1c03644
3. David C. Fairchild, Mohammad I. Hossain, Jesus Cordova, T. Grant Glover, Fernando J. Uribe-Romo. Steric and Electronic Effects on the Interaction of Xe and Kr with Functionalized Zirconia Metal–Organic Frameworks. ACS Materials Letters 2021, 3 (5) , 504-510. https://doi.org/10.1021/acsmaterialslett.1c00077
4. Eduardo Romero-Montalvo, Gino A. DiLabio. Computational Study of Hydrogen Bond Interactions in Water Cluster–Organic Molecule Complexes. The Journal of Physical Chemistry A 2021, 125 (16) , 3369-3377. https://doi.org/10.1021/acs.jpca.1c01377
5. Tongge Wang, Miao Chang, Tongan Yan, Yunpan Ying, Qingyuan Yang, Dahuan Liu. Calcium-Based Metal–Organic Framework for Efficient Capture of Sulfur Hexafluoride at Low Concentrations. Industrial & Engineering Chemistry Research 2021, 60 (16) , 5976-5983. https://doi.org/10.1021/acs.iecr.1c00662
6. Pingshi Yu, Alistair J. Sterling, Jotun Hein. A Novel Automated Screening Method for Combinatorially Generated Small Molecules. Journal of Chemical Information and Modeling 2021, 61 (4) , 1637-1646. https://doi.org/10.1021/acs.jcim.0c01462
7. Keizo Nakagawa, Misato Kunimatsu, Kengo Yasui, Tomohisa Yoshioka, Takuji Shintani, Tomoki Yasui, Eiji Kamio, Wei-Song Hung, Kueir-Rarn Lee, Shik Chi Edman Tsang, Hideto Matsuyama. HNb3O8 Nanosheet–Graphene Oxide Composite Membranes for Molecular Separation. ACS Applied Nano Materials 2021, 4 (4) , 3455-3466. https://doi.org/10.1021/acsanm.0c03348
8. Shanshan Wang, Madeleine C. Oliver, Yao An, Enyi Chen, Zhibin Su, Alfred Kleinhammes, Yue Wu, Liangliang Huang. A Computational Study of Isopropyl Alcohol Adsorption and Diffusion in UiO-66 Metal–Organic Framework: The Role of Missing Linker Defect. The Journal of Physical Chemistry B 2021, 125 (14) , 3690-3699. https://doi.org/10.1021/acs.jpcb.0c11252
9. Moritz Brütting, Johannes M. Foerster, Stephan Kümmel. Investigating Primary Charge Separation in the Reaction Center of Heliobacterium modesticaldum. The Journal of Physical Chemistry B 2021, 125 (14) , 3468-3475. https://doi.org/10.1021/acs.jpcb.0c10283
10. Zhiwei Qiao, Yaling Yan, Yaxing Tang, Hong Liang, Jianwen Jiang. Metal–Organic Frameworks for Xylene Separation: From Computational Screening to Machine Learning. The Journal of Physical Chemistry C 2021, 125 (14) , 7839-7848. https://doi.org/10.1021/acs.jpcc.0c10773
11. Sergey V. Bondarchuk. Recoverability of N4x– Anions to Ambient Pressure: A First-Principles Study of cyclo- and syn-Tetranitrogen Units. The Journal of Physical Chemistry C 2021, 125 (13) , 7368-7377. https://doi.org/10.1021/acs.jpcc.0c11425
12. Christian Ieritano, Daniel Rickert, Joshua Featherstone, John F. Honek, J. Larry Campbell, J. C. Yves Le Blanc, Bradley B. Schneider, W. Scott Hopkins. The Charge-State and Structural Stability of Peptides Conferred by Microsolvating Environments in Differential Mobility Spectrometry. Journal of the American Society for Mass Spectrometry 2021, 32 (4) , 956-968. https://doi.org/10.1021/jasms.0c00469
13. 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, Aurelio Cabeza. Phase Transformation Dynamics in Sulfate-Loaded Lanthanide Triphosphonates. Proton Conductivity and Application as Fillers in PEMFCs. ACS Applied Materials & Interfaces 2021, 13 (13) , 15279-15291. https://doi.org/10.1021/acsami.1c01441
14. Acassio Rocha-Santos, Elton José Ferreira Chaves, Igor Barden Grillo, Amanara Souza de Freitas, Demétrius Antônio Machado Araújo, Gerd Bruno Rocha. Thermochemical and Quantum Descriptor Calculations for Gaining Insight into Ricin Toxin A (RTA) Inhibitors. ACS Omega 2021, 6 (13) , 8764-8777. https://doi.org/10.1021/acsomega.0c02588
15. Dong Fan, Aydin Ozcan, Naseem A. Ramsahye, Dan Zhao, Guillaume Maurin, Rocio Semino. Is Porosity at the MOF/Polymer Interface Necessarily an Obstacle to Optimal Gas-Separation Performances in Mixed Matrix Membranes?. ACS Materials Letters 2021, 3 (4) , 344-350. https://doi.org/10.1021/acsmaterialslett.0c00560
16. Tomoyasu Yokoyama, Satoru Ohuchi, Taisuke Matsui, Yukihiro Kaneko, Takao Sasagawa. Low-Cost Computing of the Thermophysical Properties of Organic–Inorganic Halide Perovskites by Density Functional Theory Combined with the Three-Dimensional Reference Interaction Site Method. The Journal of Physical Chemistry C 2021, 125 (12) , 6601-6610. https://doi.org/10.1021/acs.jpcc.1c01171
17. Shushu Gao, Jiamin Yuan, Zhiqiang Liu, Caiyi Lou, Zhengxi Yu, Shutao Xu, Anmin Zheng, Pengfei Wu, Yingxu Wei, Zhongmin Liu. Correlating the Adsorption Preference and Mass Transfer of Xenon in RHO-Type Molecular Sieves. The Journal of Physical Chemistry C 2021, 125 (12) , 6832-6838. https://doi.org/10.1021/acs.jpcc.0c10813
18. Zhanfan Ke, Huiyu Xiao, Yijing Wen, Shengjun Du, Xin Zhou, Jing Xiao, Zhong Li. Adsorption Property of Starch-Based Microporous Carbon Materials with High Selectivity and Uptake for C1/C2/C3 Separation. Industrial & Engineering Chemistry Research 2021, 60 (12) , 4668-4676. https://doi.org/10.1021/acs.iecr.0c05916
19. Shams Tabrez, Fazlur Rahman, Rahat Ali, Sajjadul Kadir Akand, Mohammed A. Alaidarous, Saeed Banawas, Abdul Aziz Bin Dukhyil, Abdur Rub. Hesperidin Targets Leishmania donovani Sterol C-24 Reductase to Fight against Leishmaniasis. ACS Omega 2021, 6 (12) , 8112-8118. https://doi.org/10.1021/acsomega.0c05858
20. Rahat Ali, Shams Tabrez, Fazlur Rahman, Abdulaziz S. Alouffi, Bader M. Alshehri, Fahdah Ayed Alshammari, Mohammed A. Alaidarous, Saeed Banawas, Abdul Aziz Bin Dukhyil, Abdur Rub. Antileishmanial Evaluation of Bark Methanolic Extract of Acacia nilotica: In Vitro and In Silico Studies. ACS Omega 2021, 6 (12) , 8548-8560. https://doi.org/10.1021/acsomega.1c00366
21. Qing Zhang, Zexing Cao. Packing Effect on Light Emission of Naphthyridine-Based Luminophor: Insights from Quantum Mechanics and Quantum Mechanics/Molecular Mechanics Calculations. The Journal of Physical Chemistry B 2021, 125 (11) , 3005-3013. https://doi.org/10.1021/acs.jpcb.1c01557
22. Jianing Lu, Song Xia, Jieyu Lu, Yingkai Zhang. Dataset Construction to Explore Chemical Space with 3D Geometry and Deep Learning. Journal of Chemical Information and Modeling 2021, 61 (3) , 1095-1104. https://doi.org/10.1021/acs.jcim.1c00007
23. Srinivasu Kancharlapalli, Arun Gopalan, Maciej Haranczyk, Randall Q. Snurr. Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks. Journal of Chemical Theory and Computation 2021, Article ASAP.
24. Yuan-Jun Gao, Ting-Ting Zhang, Wen-Kai Chen. Predicting Excited-State and Luminescence Properties of a Cyclometalated Iridium(III) Complex: Quantum Mechanics/Molecular Mechanics Study. The Journal of Physical Chemistry C 2021, 125 (10) , 5670-5677. https://doi.org/10.1021/acs.jpcc.0c09464
25. Teng-Fei He, Ai-Min Ren, Guo-Hui Li, Ze-Xing Qu, Jing-Fu Guo, Xue-Li Hao, Yuan-Nan Chen, Lu Shen, Yun-Li Zhang, Lu-Yi Zou. Impact of ΔEST on Delayed Fluorescence Rate, Lifetime, and Intensity Ratio of Tetrahedral Cu(I) Complexes: Theoretical Simulation in Solution and Solid Phases. The Journal of Physical Chemistry Letters 2021, 12 (9) , 2232-2244. https://doi.org/10.1021/acs.jpclett.1c00119
26. Eun Hyun Cho, Li-Chiang Lin. Nanoporous Material Recognition via 3D Convolutional Neural Networks: Prediction of Adsorption Properties. The Journal of Physical Chemistry Letters 2021, 12 (9) , 2279-2285. https://doi.org/10.1021/acs.jpclett.1c00293
27. Chenkai Gu, Zhenzi Yu, Jing Liu, David S. Sholl. Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation. ACS Applied Materials & Interfaces 2021, 13 (9) , 11039-11049. https://doi.org/10.1021/acsami.1c00152
28. Elizabeth A. Robinson, Angela Wilks, Fengtian Xue. Repurposing Acitretin as an Antipseudomonal Agent Targeting the Pseudomonas aeruginosa Iron-Regulated Heme Oxygenase. Biochemistry 2021, 60 (9) , 689-698. https://doi.org/10.1021/acs.biochem.0c00895
29. Brenden W. Hamilton, Brad A. Steele, Michael N. Sakano, Matthew P. Kroonblawd, I-Feng W. Kuo, Alejandro Strachan. Predicted Reaction Mechanisms, Product Speciation, Kinetics, and Detonation Properties of the Insensitive Explosive 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105). The Journal of Physical Chemistry A 2021, 125 (8) , 1766-1777. https://doi.org/10.1021/acs.jpca.0c10946
30. Saad Aldin Mohamed, Jihan Kim. Gas Adsorption Enhancement in Partially Amorphized Metal–Organic Frameworks. The Journal of Physical Chemistry C 2021, 125 (8) , 4509-4518. https://doi.org/10.1021/acs.jpcc.0c10106
31. Hai-Peng Li, Ying-Ying Xue, Ying Wang, Huaming Sun, Man-Cheng Hu, Shu-Ni Li, Yucheng Jiang, Quan-Guo Zhai. Regulation on Topological Architectures and Gas Adsorption for Cadmium-Azolate-Carboxylate Frameworks by the Ligand Flexibility. Crystal Growth & Design 2021, 21 (3) , 1718-1726. https://doi.org/10.1021/acs.cgd.0c01617
32. Edder J. García, Daniel Bahamon, Lourdes F. Vega. Systematic Search of Suitable Metal–Organic Frameworks for Thermal Energy-Storage Applications with Low Global Warming Potential Refrigerants. ACS Sustainable Chemistry & Engineering 2021, 9 (8) , 3157-3171. https://doi.org/10.1021/acssuschemeng.0c07797
33. Leton C. Saha, Gota Kikugawa. Heat Conduction Performance over a Poly(ethylene glycol) Self-Assembled Monolayer/Water Interface: A Molecular Dynamics Study. The Journal of Physical Chemistry B 2021, 125 (7) , 1896-1905. https://doi.org/10.1021/acs.jpcb.0c09385
34. Archit Datar, Matthew Witman, Li-Chiang Lin. Improving Computational Assessment of Porous Materials for Water Adsorption Applications via Flat Histogram Methods. The Journal of Physical Chemistry C 2021, 125 (7) , 4253-4266. https://doi.org/10.1021/acs.jpcc.0c11082
35. Myeongjin Jang, Hyeonhu Bae, Yangjin Lee, Woongki Na, Byungkyu Yu, Soyeon Choi, Hyeonsik Cheong, Hoonkyung Lee, Kwanpyo Kim. Unidirectional Alignment of AgCN Microwires on Distorted Transition Metal Dichalcogenide Crystals. ACS Applied Materials & Interfaces 2021, 13 (7) , 8727-8735. https://doi.org/10.1021/acsami.0c20246
36. Jianchun Wang, Tao Cheng, Aidan Q. Fenwick, Turki N. Baroud, Alonso Rosas-Hernández, Jeong Hoon Ko, Quan Gan, William A. Goddard III, Robert H. Grubbs. Selective CO2 Electrochemical Reduction Enabled by a Tricomponent Copolymer Modifier on a Copper Surface. Journal of the American Chemical Society 2021, 143 (7) , 2857-2865. https://doi.org/10.1021/jacs.0c12478
37. Maria Markelova, Roy Nygaard, Dmitry Tsymbarenko, Alyona Shurkina, Alexander Abramov, Vadim Amelichev, Artyom Makarevich, Alexander Vasiliev, Andrey Kaul. Multiferroic h-LuFeO3 Thin Films on (111) and (100) Surfaces of YSZ Substrates: An Experimental and Theoretical Study. ACS Applied Electronic Materials 2021, 3 (2) , 1015-1022. https://doi.org/10.1021/acsaelm.0c01127
38. Gabrielly Miyazaki, Bernardino Tirri, Olivier Baudouin, Alain Valtz, Céline Houriez, Christophe Coquelet, Carlo Adamo. Role of Computational Variables on the Performances of COSMO-SAC Model: A Combined Theoretical and Experimental Investigation. Industrial & Engineering Chemistry Research 2021, 60 (5) , 2314-2325. https://doi.org/10.1021/acs.iecr.0c04276
39. Yu Zhang, Bo Xia, Yanyan Li, Xianfu Lin, Qi Wu. Substrate Engineering in Lipase-Catalyzed Selective Polymerization of d-/l-Aspartates and Diols to Prepare Helical Chiral Polyester. Biomacromolecules 2021, 22 (2) , 918-926. https://doi.org/10.1021/acs.biomac.0c01605
40. Abdulkadir Tanimu, Safwat Abdel-Azeim, Saheed A. Ganiyu, Khalid Alhooshani. Experimental and Theoretical Investigation of the Synergy Effect of Zr and Ce on the Catalytic Efficiency of NiMoS Grafted on SBA-15 for Oil Hydrodesulfurization. Energy & Fuels 2021, 35 (3) , 2579-2589. https://doi.org/10.1021/acs.energyfuels.0c03461
41. Jon Paul Janet, Chenru Duan, Aditya Nandy, Fang Liu, Heather J. Kulik. Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design. Accounts of Chemical Research 2021, 54 (3) , 532-545. https://doi.org/10.1021/acs.accounts.0c00686
42. Dai Tang, Farhad Gharagheizi, David S. Sholl. Adsorption-Based Separation of Near-Azeotropic Mixtures—A Challenging Example for High-Throughput Development of Adsorbents. The Journal of Physical Chemistry B 2021, 125 (3) , 926-936. https://doi.org/10.1021/acs.jpcb.0c10764
43. Yadava Krishnan Ponraj, Bhaskarjyoti Borah. High-Throughput Computational Screening of Metal–Organic Frameworks for the Separation of Methane from Ethane and Propane. The Journal of Physical Chemistry C 2021, 125 (3) , 1839-1854. https://doi.org/10.1021/acs.jpcc.0c09117
44. Li Lin, Weiming Ji, Lu-Wen Zhang, Jian Ye. Atomic Insights into the Evolution of Three-Dimensional Molecular Junctions in Plasmonic Core–Shell Nanoparticles. The Journal of Physical Chemistry C 2021, 125 (3) , 1865-1873. https://doi.org/10.1021/acs.jpcc.0c09552
45. Shams Tabrez, Fazlur Rahman, Rahat Ali, Abdulaziz S. Alouffi, Bader Mohammed Alshehri, Fahdah Ayed Alshammari, Mohammed A. Alaidarous, Saeed Banawas, Abdul Aziz Bin Dukhyil, Abdur Rub. Assessment of the Antileishmanial Potential of Cassia fistula Leaf Extract. ACS Omega 2021, 6 (3) , 2318-2327. https://doi.org/10.1021/acsomega.0c05629
46. Chiara Panosetti, Simon B. Anniés, Cristina Grosu, Stefan Seidlmayer, Christoph Scheurer. DFTB Modeling of Lithium-Intercalated Graphite with Machine-Learned Repulsive Potential. The Journal of Physical Chemistry A 2021, 125 (2) , 691-699. https://doi.org/10.1021/acs.jpca.0c09388
47. Sharma S. R. K. C. Yamijala, Pengfei Huo. Direct Nonadiabatic Simulations of the Photoinduced Charge Transfer Dynamics. The Journal of Physical Chemistry A 2021, 125 (2) , 628-635. https://doi.org/10.1021/acs.jpca.0c10151
48. Amir Mehdi Mofrad, Cannon Hackett, Karl D. Hammond. Relative Rates of Krypton and Rubidium Release from Zeolite Getters. The Journal of Physical Chemistry C 2021, 125 (2) , 1323-1333. https://doi.org/10.1021/acs.jpcc.0c08758
49. Huda R.M. Rashdan, Ihsan A. Shehadi, Abobakr H. Abdelmonsef. Synthesis, Anticancer Evaluation, Computer-Aided Docking Studies, and ADMET Prediction of 1,2,3-Triazolyl-Pyridine Hybrids as Human Aurora B Kinase Inhibitors. ACS Omega 2021, 6 (2) , 1445-1455. https://doi.org/10.1021/acsomega.0c05116
50. Jiabin Yin, Xingxiang Guo, Yingxin Sun, Sheng Han, Qianggen Li. Understanding the Nanoconfinement Effect on the Ethanol-to-Propene Mechanism Catalyzed by Acidic ZSM-5 and FAU Zeolites. The Journal of Physical Chemistry C 2021, 125 (1) , 310-334. https://doi.org/10.1021/acs.jpcc.0c07614
51. Abolfazl Alizadeh Sahraei, Faïçal Larachi. How Do Surface Defects Change Local Wettability of the Hydrophilic ZnS Surface? Insights into Sphalerite Flotation from Density Functional Theory Calculations. The Journal of Physical Chemistry C 2021, 125 (1) , 998-1009. https://doi.org/10.1021/acs.jpcc.0c09034
52. Li Yang, Jiafeng Lu, Houyang Chen, Eli Ruckenstein, Yuanhang Qin, Tielin Wang, Wei Sun, Cunwen Wang. Screening and Improving Porous Materials for Ultradeep Desulfurization of Gasoline. Industrial & Engineering Chemistry Research 2021, 60 (1) , 604-613. https://doi.org/10.1021/acs.iecr.0c04836
53. Jianbo Hu, Fan Wu, Chenkai Gu, Jing Liu. Computational Design of Porous Framework Materials with Transition-Metal Alkoxide Ligands for Highly Selective Separation of N2 over CH4. Industrial & Engineering Chemistry Research 2021, 60 (1) , 378-386. https://doi.org/10.1021/acs.iecr.0c05546
54. Kyung Ho Cho, Paulo G. M. Mileo, Ji Sun Lee, U-Hwang Lee, Jaedeuk Park, Sung June Cho, Sachin K. Chitale, Guillaume Maurin, Jong-San Chang. Defective Zr-Fumarate MOFs Enable High-Efficiency Adsorption Heat Allocations. ACS Applied Materials & Interfaces 2021, 13 (1) , 1723-1734. https://doi.org/10.1021/acsami.0c15901
55. Koen Heijmans, Ionut C. Tranca, David M. J. Smeulders, Thijs J. H. Vlugt, Silvia V. Gaastra-Nedea. Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor–Liquid Equilibrium of CO2 and H2O. Journal of Chemical Theory and Computation 2021, 17 (1) , 322-329. https://doi.org/10.1021/acs.jctc.0c00876
56. Matthew P. Kroonblawd, Nir Goldman, Amitesh Maiti, James P. Lewicki. A Quantum-Based Approach to Predict Primary Radiation Damage in Polymeric Networks. Journal of Chemical Theory and Computation 2021, 17 (1) , 463-473. https://doi.org/10.1021/acs.jctc.0c00967
57. Abdul Malik, Riccardo Spezia, William L. Hase. Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations. Journal of the American Society for Mass Spectrometry 2021, 32 (1) , 169-179. https://doi.org/10.1021/jasms.0c00200
58. 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, J. Karl Johnson. Modeling of Diffusion of Acetone in UiO-66. The Journal of Physical Chemistry C 2020, 124 (52) , 28469-28478. https://doi.org/10.1021/acs.jpcc.0c07040
59. Simon M. Vornholt, Morven J. Duncan, Stewart J. Warrender, Rocio Semino, Naseem A. Ramsahye, Guillaume Maurin, Martin W. Smith, Jin-Chong Tan, David N. Miller, Russell E. Morris. Multifaceted Study of the Interactions between CPO-27-Ni and Polyurethane and Their Impact on Nitric Oxide Release Performance. ACS Applied Materials & Interfaces 2020, 12 (52) , 58263-58276. https://doi.org/10.1021/acsami.0c17937
60. Atilio Reyes Romero, Angel Jonathan Ruiz-Moreno, Matthew R. Groves, Marco Velasco-Velázquez, Alexander Dömling. Benchmark of Generic Shapes for Macrocycles. Journal of Chemical Information and Modeling 2020, 60 (12) , 6298-6313. https://doi.org/10.1021/acs.jcim.0c01038
61. Jake Burner, Ludwig Schwiedrzik, Mykhaylo Krykunov, Jun Luo, Peter G. Boyd, Tom K. Woo. High-Performing Deep Learning Regression Models for Predicting Low-Pressure CO2 Adsorption Properties of Metal–Organic Frameworks. The Journal of Physical Chemistry C 2020, 124 (51) , 27996-28005. https://doi.org/10.1021/acs.jpcc.0c06334
62. Lin Lin Sun, Shi Quan Lin, Wei Tang, Xi Chen, Zhong Lin Wang. Effect of Redox Atmosphere on Contact Electrification of Polymers. ACS Nano 2020, 14 (12) , 17354-17364. https://doi.org/10.1021/acsnano.0c07480
63. Sebastian Spicher, Markus Bursch, Stefan Grimme. Efficient Calculation of Small Molecule Binding in Metal–Organic Frameworks and Porous Organic Cages. The Journal of Physical Chemistry C 2020, 124 (50) , 27529-27541. https://doi.org/10.1021/acs.jpcc.0c08617
64. Eun Hyun Cho, Xuepeng Deng, Changlong Zou, Li-Chiang Lin. Machine Learning-Aided Computational Study of Metal–Organic Frameworks for Sour Gas Sweetening. The Journal of Physical Chemistry C 2020, 124 (50) , 27580-27591. https://doi.org/10.1021/acs.jpcc.0c09073
65. Brandon C. Bukowski, Randall Q. Snurr. Topology-Dependent Alkane Diffusion in Zirconium Metal–Organic Frameworks. ACS Applied Materials & Interfaces 2020, 12 (50) , 56049-56059. https://doi.org/10.1021/acsami.0c17797
66. Jianjia Huang, Zhenqiang Zhang, Jiahao Weng, Danfeng Yu, Yueyan Liang, Xiubin Xu, Zhiwei Qiao, Ganwei Zhang, Hui Yang, Xu Wu. Molecular Understanding and Design of Porous Polyurethane Hydrogels with Ultralow-Oil-Adhesion for Oil–Water Separation. ACS Applied Materials & Interfaces 2020, 12 (50) , 56530-56540. https://doi.org/10.1021/acsami.0c18825
67. Adam Hogan, Brian Space. Next-Generation Accurate, Transferable, and Polarizable Potentials for Material Simulations. Journal of Chemical Theory and Computation 2020, 16 (12) , 7632-7644. https://doi.org/10.1021/acs.jctc.0c00837
68. Jian-Xin Wang, Teng-Shuo Zhang, Xin Zhu, Chun-Xiang Li, Lei Dong, Ganglong Cui, Qing-Zheng Yang. Organic Thermometers Based on Aggregation of Difluoroboron β-Diketonate Chromophores. The Journal of Physical Chemistry A 2020, 124 (48) , 10082-10089. https://doi.org/10.1021/acs.jpca.0c08649
69. Maoshuai He, Shuchen Zhang, Jin Zhang. Horizontal Single-Walled Carbon Nanotube Arrays: Controlled Synthesis, Characterizations, and Applications. Chemical Reviews 2020, 120 (22) , 12592-12684. https://doi.org/10.1021/acs.chemrev.0c00395
70. Bo Zhang, Yunmin Liang, Wei Liu, Zhichun Liu. Effects of the Filler Property, Electron–Phonon Coupling on Thermal Conductivity, and Strain Rate on the Mechanical Property of Polyethylene Nanocomposites. The Journal of Physical Chemistry C 2020, 124 (47) , 26001-26011. https://doi.org/10.1021/acs.jpcc.0c07489
71. Ruihan Wang, Yeshuang Zhong, Leming Bi, Mingli Yang, Dingguo Xu. Accelerating Discovery of Metal–Organic Frameworks for Methane Adsorption with Hierarchical Screening and Deep Learning. ACS Applied Materials & Interfaces 2020, 12 (47) , 52797-52807. https://doi.org/10.1021/acsami.0c16516
72. Daniele Ongari, Leopold Talirz, Berend Smit. Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution. ACS Central Science 2020, 6 (11) , 1890-1900. https://doi.org/10.1021/acscentsci.0c00988
73. Prosun Halder, Jayant K. Singh. High-Throughput Screening of Metal–Organic Frameworks for Ethane–Ethylene Separation Using the Machine Learning Technique. Energy & Fuels 2020, 34 (11) , 14591-14597. https://doi.org/10.1021/acs.energyfuels.0c03063
74. Laura Le Bras, Claire Lemarchand, Stéphane Aloïse, Carlo Adamo, Nicolas Pineau, Aurélie Perrier. Modeling Photonastic Materials: A First Computational Study. Journal of Chemical Theory and Computation 2020, 16 (11) , 7017-7032. https://doi.org/10.1021/acs.jctc.0c00762
75. Mallory R. Fuhst, Donald J. Siegel. Gas Evolution in Li-Ion Batteries: Modeling Ethylene Carbonate Decomposition on LiCoO2 in the Presence of Surface Magnetism. The Journal of Physical Chemistry C 2020, 124 (44) , 24097-24104. https://doi.org/10.1021/acs.jpcc.0c07550
76. Alexander von Wedelstedt, Haoyuan Chen, Grit Kalies, Randall Q. Snurr. Do Internal and External Surfaces of Metal–Organic Frameworks Have the Same Hydrophobicity? Insights from Molecular Simulations. Langmuir 2020, 36 (43) , 13070-13078. https://doi.org/10.1021/acs.langmuir.0c02527
77. Darpan H. Patel, Allan L. L. East. Semicontinuum (Cluster-Continuum) Modeling of Acid-Catalyzed Aqueous Reactions: Alkene Hydration. The Journal of Physical Chemistry A 2020, 124 (43) , 9088-9104. https://doi.org/10.1021/acs.jpca.0c07011
78. Cheng Zhan, Fikret Aydin, Eric Schwegler, Aleksandr Noy, Tuan Anh Pham. Understanding Cation Selectivity in Carbon Nanopores with Hybrid First-Principles/Continuum Simulations: Implications for Water Desalination and Separation Technologies. ACS Applied Nano Materials 2020, 3 (10) , 9740-9748. https://doi.org/10.1021/acsanm.0c01842
79. Wan Wei, Jie Liu, Jianwen Jiang. Atomistic Simulation Study of Polyarylate/Zeolitic-Imidazolate Framework Mixed-Matrix Membranes for Water Desalination. ACS Applied Nano Materials 2020, 3 (10) , 10022-10031. https://doi.org/10.1021/acsanm.0c02004
80. Chuang Yao, Yezi Yang, Lei Li, Maolin Bo, Jianfeng Zhang, Cheng Peng, Zhongkai Huang, Jinshan Wang. Elucidating the Key Role of the Cyano (−C≡N) Group to Construct Environmentally Friendly Fused-Ring Electron Acceptors. The Journal of Physical Chemistry C 2020, 124 (42) , 23059-23068. https://doi.org/10.1021/acs.jpcc.0c08022
81. Wen-Li Peng, Jinxing Mi, Fujian Liu, Yao Xiao, Wei Chen, Zhiqiang Liu, Xianfeng Yi, Wentao Liu, Anmin Zheng. Accelerating Biodiesel Catalytic Production by Confined Activation of Methanol over High-Concentration Ionic Liquid-Grafted UiO-66 Solid Superacids. ACS Catalysis 2020, 10 (20) , 11848-11856. https://doi.org/10.1021/acscatal.0c03261
82. Xingming Zeng, Ayyaz Mahmood, Jiangtao Guo, Yi Hu, Yue Chan, Shern-Long Lee. Mixing Behavior of Trimesic Acid with Pentacene at the Liquid–Solid Interface. The Journal of Physical Chemistry C 2020, 124 (41) , 22521-22528. https://doi.org/10.1021/acs.jpcc.0c06891
83. Ryther Anderson, Diego A. Gómez-Gualdrón. Large-Scale Free Energy Calculations on a Computational Metal–Organic Frameworks Database: Toward Synthetic Likelihood Predictions. Chemistry of Materials 2020, 32 (19) , 8106-8119. https://doi.org/10.1021/acs.chemmater.0c00744
84. Paul Clabaut, Benjamin Schweitzer, Andreas W. Götz, Carine Michel, Stephan N. Steinmann. Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations. Journal of Chemical Theory and Computation 2020, 16 (10) , 6539-6549. https://doi.org/10.1021/acs.jctc.0c00632
85. Lukas W. Bingel, Andrew Chen, Mayank Agrawal, David S. Sholl. Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis. Journal of Chemical & Engineering Data 2020, 65 (10) , 4970-4979. https://doi.org/10.1021/acs.jced.0c00598
86. F. Almazán, M. A. Urbiztondo, P. Serra-Crespo, B. Seoane, J. Gascon, J. Santamaría, M. P. Pina. Cu-BTC Functional Microdevices as Smart Tools for Capture and Preconcentration of Nerve Agents. ACS Applied Materials & Interfaces 2020, 12 (38) , 42622-42633. https://doi.org/10.1021/acsami.0c07364
87. Vadim V. Korolev, Artem Mitrofanov, Ekaterina I. Marchenko, Nickolay N. Eremin, Valery Tkachenko, Stepan N. Kalmykov. Transferable and Extensible Machine Learning-Derived Atomic Charges for Modeling Hybrid Nanoporous Materials. Chemistry of Materials 2020, 32 (18) , 7822-7831. https://doi.org/10.1021/acs.chemmater.0c02468
88. Kuo-Lun Tai, Jun Chen, Yi Wen, Hyoju Park, Qianyang Zhang, Yang Lu, Ren-Jie Chang, Peng Tang, Christopher S. Allen, Wen-Wei Wu, Jamie H. Warner. Phase Variations and Layer Epitaxy of 2D PdSe2 Grown on 2D Monolayers by Direct Selenization of Molecular Pd Precursors. ACS Nano 2020, 14 (9) , 11677-11690. https://doi.org/10.1021/acsnano.0c04230
89. Xianming Zheng, Weiwei He, Sadia Rehman, Pengyi Zhang. Facile Synthesis of Hydrophobic Metal–Organic Gels for Volatile Organic Compound Capture. ACS Applied Materials & Interfaces 2020, 12 (37) , 41359-41367. https://doi.org/10.1021/acsami.0c10818
90. Gokay Avci, Ilknur Erucar, Seda Keskin. Do New MOFs Perform Better for CO2 Capture and H2 Purification? Computational Screening of the Updated MOF Database. ACS Applied Materials & Interfaces 2020, 12 (37) , 41567-41579. https://doi.org/10.1021/acsami.0c12330
91. Subhajit Dutta, Partha Samanta, Biplab Joarder, Sumanta Let, Debanjan Mahato, Ravichandar Babarao, Sujit K. Ghosh. A Water-Stable Cationic Metal–Organic Framework with Hydrophobic Pore Surfaces as an Efficient Scavenger of Oxo-Anion Pollutants from Water. ACS Applied Materials & Interfaces 2020, 12 (37) , 41810-41818. https://doi.org/10.1021/acsami.0c13563
92. Leighton O. Jones, Martín A. Mosquera, Yishu Jiang, Emily A. Weiss, George C. Schatz, Mark A. Ratner. Thermodynamics and Mechanism of a Photocatalyzed Stereoselective [2 + 2] Cycloaddition on a CdSe Quantum Dot. Journal of the American Chemical Society 2020, 142 (36) , 15488-15495. https://doi.org/10.1021/jacs.0c07130
93. Luca Valgimigli, Maria Laura Alfieri, Riccardo Amorati, Andrea Baschieri, Orlando Crescenzi, Alessandra Napolitano, Marco d’Ischia. Proton-Sensitive Free-Radical Dimer Evolution Is a Critical Control Point for the Synthesis of Δ2,2′-Bibenzothiazines. The Journal of Organic Chemistry 2020, 85 (17) , 11440-11448. https://doi.org/10.1021/acs.joc.0c01520
94. Karuppasamy Gopalsamy, Ravichandar Babarao. Heterometallic Metal Organic Frameworks for Air Separation: A Computational Study. Industrial & Engineering Chemistry Research 2020, 59 (35) , 15718-15731. https://doi.org/10.1021/acs.iecr.0c02449
95. Yueyan Wang, Peifeng Su. Why Can Cationic Halogen Bond Donors Activate the Ritter-Type Solvolysis of Benzhydryl Bromide but Cationic Hydrogen Bond Donors Can Not?. ACS Omega 2020, 5 (34) , 21862-21872. https://doi.org/10.1021/acsomega.0c03000
96. Qihui Qian, Patrick A. Asinger, Moon Joo Lee, Gang Han, Katherine Mizrahi Rodriguez, Sharon Lin, Francesco M. Benedetti, Albert X. Wu, Won Seok Chi, Zachary P. Smith. MOF-Based Membranes for Gas Separations. Chemical Reviews 2020, 120 (16) , 8161-8266. https://doi.org/10.1021/acs.chemrev.0c00119
97. Jenna L. Mancuso, Austin M. Mroz, Khoa N. Le, Christopher H. Hendon. Electronic Structure Modeling of Metal–Organic Frameworks. Chemical Reviews 2020, 120 (16) , 8641-8715. https://doi.org/10.1021/acs.chemrev.0c00148
98. Jiewei Liu, Yan-Zhong Fan, Kun Zhang, Li Zhang, Cheng-Yong Su. Engineering Porphyrin Metal–Organic Framework Composites as Multifunctional Platforms for CO2 Adsorption and Activation. Journal of the American Chemical Society 2020, 142 (34) , 14548-14556. https://doi.org/10.1021/jacs.0c05909
99. Jan-Grimo Sobez, Markus Reiher. Molassembler: Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic Molecules. Journal of Chemical Information and Modeling 2020, 60 (8) , 3884-3900. https://doi.org/10.1021/acs.jcim.0c00503
100. Johann Le Maître, Benoit Paupy, Marie Hubert-Roux, Sabrina Marceau, Christopher Rüger, Carlos Afonso, Pierre Giusti. Structural Analysis of Neutral Nitrogen Compounds Refractory to the Hydrodenitrogenation Process of Heavy Oil Fractions by High-Resolution Tandem Mass Spectrometry and Ion Mobility–Mass Spectrometry. Energy & Fuels 2020, 34 (8) , 9328-9338. https://doi.org/10.1021/acs.energyfuels.0c01160