Authors: Sammüller, Florian¹ florian.sammueller@uni-bayreuth.de, Hermann, Sophie¹, de las Heras, Daniel¹, Schmidt, Matthias¹ Matthias.Schmidt@uni-bayreuth.de

Superior Title: Proceedings of the National Academy of Sciences of the United States of America. 12/12/2023, Vol. 120 Issue 50, p1-12. 21p.

Subject Terms: *MONTE Carlo method, *DENSITY functional theory, *AUTOMATIC differentiation, *EULER-Lagrange equations, *STATISTICAL correlation, *BIDDERS

Authors: Ziwen Wang¹, Shuai Dong¹ sdong@seu.edu.cn

Superior Title: Proceedings of the National Academy of Sciences of the United States of America. 12/5/2023, Vol. 120 Issue 49, p1-6. 24p.

Subject Terms: *PROPERTIES of matter, *DENSITY functional theory, *ELECTRONIC structure, *MAGNETISM, *FERROMAGNETISM

Authors: Xinlong Fu, Feng He, Xin Liu, Binghui Ge, Deyi Zhang, Qian Chang, Jingchi Gao, Xiaodong Li, Changshui Huang, Yuliang Li

Superior Title: Proceedings of the National Academy of Sciences of the United States of America; 4/2/2024, Vol. 121 Issue 14, p1-10, 71p

Subject Terms: DIRECT energy conversion, PHOTOVOLTAIC power systems, SOLAR energy conversion, FRONTIER orbitals, OXYGEN evolution reactions, DENSITY functional theory

Authors: Pinchen Xie, Car, Roberto, E., Weinan

Superior Title: Proceedings of the National Academy of Sciences of the United States of America; 4/2/2024, Vol. 121 Issue 14, p1-24, 24p

Subject Terms: LANGEVIN equations, LEAD titanate, DENSITY functional theory, MOLECULAR dynamics, FLUCTUATION-dissipation relationships (Physics)

Authors: Li Mao, Zhuo Quan, Zhi-Sheng Liu, Chun-Hua Huang, Zi-Han Wang, Tian-Shu Tang, Pei-Lin Li, Jie Shao, Ya-Jun Liu, Ben-Zhan Zhu

Superior Title: Proceedings of the National Academy of Sciences of the United States of America; 4/2/2024, Vol. 121 Issue 14, p1-11, 55p

Subject Terms: HYDROXYL group, THIOUREA, SULFINIC acids, RADIOLABELING, DENSITY functional theory

Authors: Qiyi Fang¹, Zhengqian Pang², Qing Ai¹, Yifeng Liu¹, Tianshu Zhai¹, Steinbach, Doug¹, Guanhui Gao¹, Yifan Zhu¹, Teng Li², Jun Lou¹

Superior Title: Proceedings of the National Academy of Sciences of the United States of America. 4/11/2023, Vol. 120 Issue 15, p1-8. 40p.

Subject Terms: *MOLECULAR interactions, *DENSITY functional theory, *ACTIVATION energy, *HYDROGEN bonding, *METHOXY group, *ORGANIC foods

Authors: Zhuo Li, Changquan Zhao, Haikun Wang, Yanqing Ding, Yechao Chen, Schwaller, Philippe, Ke Yang, Cheng Hua, Yulian He

Superior Title: Proceedings of the National Academy of Sciences of the United States of America; 3/19/2024, Vol. 121 Issue 12, p1-S31, 43p

Subject Terms: CHEMISORPTION, CHEMICAL models, BINARY metallic systems, DENSITY functional theory, MACHINE learning

Authors: Ruidian Su, Yixuan Gao, Long Chen, Yi Chen, Nan Li, Wen Liu, Baoyu Gao, Qian Li

Superior Title: Proceedings of the National Academy of Sciences of the United States of America; 3/12/2024, Vol. 121 Issue 11, p1-11, 83p

Subject Terms: ATOM trapping, WATER purification, DENSITY functional theory, CHLORINE dioxide, OXYGEN

Authors: Xiaobin Yang, Yangxue Li, Dan Wu, Linlin Yan, Jingzhu Guan, Yajie Wen, Yongping Bai, Mamba, Bhekie B., Darling, Seth B., Lu Shao

Superior Title: Proceedings of the National Academy of Sciences of the United States of America; 3/12/2024, Vol. 121 Issue 11, p1-8, 31p

Subject Terms: CHEMICAL cleaning, PERMEATION tubes, MEMBRANE separation, POLYMERIC membranes, DENSITY functional theory, ENVIRONMENTAL remediation, PETROLEUM

Authors: Tao Yan, Huaming Hou, Changzong Wu, Yuhang Cai, Anping Yin, Zhi Cao, Zhong Liu, Peng He, Jun Xu

Superior Title: Proceedings of the National Academy of Sciences of the United States of America; 2/6/2024, Vol. 121 Issue 6, p1-6, 37p

Subject Terms: GAS absorption & adsorption, NUCLEAR magnetic resonance spectroscopy, DENSITY functional theory, METAL-organic frameworks, METAL ions

Authors: Juan Li, Yu Xi, Xiaowei Song, Bolei Chen, Zare, Richard N.

Superior Title: Proceedings of the National Academy of Sciences of the United States of America; 1/23/2024, Vol. 121 Issue 4, p1-5, 17p

Subject Terms: ELECTRON paramagnetic resonance spectroscopy, NITROGEN in water, AMMONIA, ELECTRIFICATION, DENSITY functional theory

Authors: Bingyi Lu^1,2, Biao Chen^1,3, Dashuai Wang^1,4,5, Chuang Li¹, Runhua Gao¹, Yingqi Liu¹, Rui Mao¹, Jinlong Yang² yangjl18@szu.edu.cn, Guangmin Zhou¹ guangminzhou@sz.tsinghua.edu.cn

Superior Title: Proceedings of the National Academy of Sciences of the United States of America. 2/7/2023, Vol. 120 Issue 6, p1-8. 45p.

Subject Terms: *DENSITY functional theory, *CARBON paper, *CATALYSTS, *STORAGE batteries, *TRANSITION metals

Authors: Ranieri, Umbertoluca, Di Cataldo, Simone, Rescigno, Maria, Monacelli, Lorenzo, Gaal, Richard, Santoro, Mario, Andriambariarijaona, Leon, Parisiades, Paraskevas, De Michele, Cristiano, Bove, Livia Eleonora

Superior Title: Proceedings of the National Academy of Sciences of the United States of America; 12/26/2023, Vol. 120 Issue 52, p1-8, 29p

Subject Terms: ICE, OUTER planets, DENSITY functional theory, RAMAN spectroscopy, SOLAR system

Authors: Xuan Li, Yaxin Wang, Junxiong Wu, Lijuan Tong, Shuling Wang, Xiaoyan Li, Chuanping Li, Manxi Wang, Manxian Li, Weiwei Fan, Xiaochuan Chen, Qinghua Chen, Guoxiu Wang, Yuming Chen

Superior Title: Proceedings of the National Academy of Sciences of the United States of America; 12/26/2023, Vol. 120 Issue 52, p1-9, 36p

Subject Terms: CARBON-based materials, CLEAN energy, POTASSIUM ions, CHARGE exchange, DENSITY functional theory, ELECTRONIC funds transfers, GAS storage

Authors: Fengkai Zuo, Hao Zhang, Yu Ding, Yongshuai Liu, Yuhao Li, Hengjun Liu, Fangchao Gu, Qiang Li, Yaqun Wang, Yue Zhu, Hongsen Li, Guihua Yu

Superior Title: Proceedings of the National Academy of Sciences of the United States of America; 11/28/2023, Vol. 120 Issue 48, p1-9, 33p

Subject Terms: CHARGE exchange, MELT spinning, ELECTRODES, CATALYSIS, DENSITY functional theory, ELECTRONIC structure

Authors: Andrade, Marcos Calegari, Car, Roberto, Selloni, Annabella

Superior Title: Proceedings of the National Academy of Sciences of the United States of America; 11/14/2023, Vol. 120 Issue 46, p1-S14, 21p

Subject Terms: MOLECULAR dynamics, ACID-base chemistry, GIBBS' energy diagram, CHEMICAL equilibrium, DENSITY functional theory

Authors: Vafaie, Maral, Najarian, Amin Morteza, Jian Xu, Richter, Lee J., Ruipeng Li, Yangning Zhang, Imran, Muhammad, Pan Xia, Ban, Hyeong Woo, Levina, Larissa, Singh, Ajay, Meitzner, Jet, Pattantyus-Abraham, Andras G., García de Arquer, F. Pelayo, Sargent, Edward H.

Superior Title: Proceedings of the National Academy of Sciences of the United States of America; 10/10/2023, Vol. 120 Issue 41, p1-7, 36p

Subject Terms: SEMICONDUCTOR nanocrystals, IONIZATION energy, MOLYBDENUM oxides, QUANTUM efficiency, DENSITY functional theory, PHOTOVOLTAIC power systems

Authors: Herrero, Cecilia¹, Pauletti, Michela², Tocci, Gabriele², Iannuzzi, Marcella², Joly, Laurent^1,3 laurent.joly@univ-lyon1.fr

Superior Title: Proceedings of the National Academy of Sciences of the United States of America. 5/24/2022, Vol. 119 Issue 21, p1-8. 26p.

Subject Terms: *RADIAL distribution function, *DENSITY functional theory, *SUPERCOOLED liquids, *MOLECULAR dynamics

Authors: Haas, Brittany C.¹, Goetz, Adam E.² Adam.Goetz@pfizer.com, Bahamonde, Ana¹, McWilliams, J. Christopher², Sigman, Matthew S.¹ sigman@chem.utah.edu

Superior Title: Proceedings of the National Academy of Sciences of the United States of America. 4/19/2022, Vol. 119 Issue 16, p1-7. 7p.

Subject Terms: *DENSITY functional theory, *CARBOXYLIC acids, *STATISTICAL models

Authors: Jing Zhang, Chao Shan, Weiming Zhang, Bingcai Pan

Superior Title: Proceedings of the National Academy of Sciences of the United States of America; 8/29/2023, Vol. 120 Issue 35, p1-9, 55p

Subject Terms: WATER purification, OZONIZATION, ELECTRONIC modulation, ELECTRODE potential, DENSITY functional theory