Simulating the HeI photoelectron spectrum of Cl 2 O with new full-dimensional adiabatic potential energy surfaces of Cl 2 O(X̃ 1 A 1 ), Cl 2 O + (X̃ 2 B 1 ), and Cl 2 O + (C̃ 2 A 2 ) and a three-state diabatic potential energy matrix of Cl 2 O + (Ã 2 B 2 , B̃ 2 A 1 , and 2 2 A 1 ): a quantum mechanical study by Hou, Zhe, Hou, Siting, Xie, Changjian, Han, Huixian

Mechanistic elucidation of O 2 production from t BuOOH in water using the Mn( ii ) catalyst [Mn 2 (mcbpen) 2 (H 2 O) 2 ] 2+ : a DFT study by Ariafard, Alireza, Longhurst, Matthew, Swiegers, Gerhard F., Stranger, Robert

Relativistic, model-independent, multichannel 2 → 2 transition amplitudes in a finite volume by Briceño, Raúl A., Hansen, Maxwell T.

Formation of [Cu2O2]2+ and [Cu2O]2+ toward C–H Bond Activation in Cu-SSZ-13 and Cu-SSZ-39 by Ipek, Bahar, Wulfers, Matthew J, Kim, Hacksung, Göltl, Florian, Hermans, Ive, Smith, Joseph P, Booksh, Karl S, Brown, Craig M, Lobo, Raul F

Two-Step Spin Crossover in Hofmann-Type Coordination Polymers [Fe(2-phenylpyrazine)2{M(CN)2}2] (M = Ag, Au) by Hiiuk, Volodymyr M, Shylin, Sergii I, Barakhtii, Diana D, Korytko, Dmytro M, Kotsyubynsky, Volodymyr O, Rotaru, Aurelian, Shova, Sergiu, Gural’skiy, Il’ya A

Shape resonance determined from angular distribution in D2 (v = 2, j = 2) + He → D2 (v = 2, j = 0) + He cold scattering by Zhou, Haowen, Perreault, William E., Mukherjee, Nandini, Zare, Richard N.

Isoreticular Contraction of Cage-like Metal–Organic Frameworks with Optimized Pore Space for Enhanced C 2 H 2 /CO 2 and C 2 H 2 /C 2 H 4 Separations by Zhang, Lei, Xiao, Taotao, Zeng, Xiayun, You, Jianjun, He, Ziyu, Chen, Cheng-Xia, Wang, Qianting, Nafady, Ayman, Al-Enizi, Abdullah M., Ma, Shengqian

Universal Features of Magnetic Behavior Originating from Linear Band Dispersion: α-BETS 2 X and α′-BETS 2 Y (BETS = Bis(ethylenedithio)tetraselenafulvalene, X = IBr 2 , I 2 Br, Y = IBr 2 , ICl 2 ) by Hiramoto, Sakura, Funatsu, Koki, Konishi, Kensuke, Dekura, Haruhiko, Tajima, Naoya, Naito, Toshio

Discovery of an Orally Active and Long‐Acting DPP‐IV Inhibitor through Property‐Based Optimization with an in Silico Biotransformation Prediction Tool by Zeng, Shaogao, Dou, Wenyuan, Li, Manna, Zhou, Yang, Guo, Jiehuang, Zhao, Nan, Huang, Hong, Zhou, Qiaoli, Hu, Wenhui, Ma, Yanfang, Zhao, Xin, Xie, Hui

Co(NCS)2(abpt)2 and Ni(NCS)2(abpt)2 : structural characterization of polymorphs A and B by Mason, Helen E, Howard, Judith A K, Sparkes, Hazel A

Design of Kagome Strip Crystals: Directing Role of Hydroxide versus Fluoride in A 2 M 3(XO4)2(Y)2 (A = Na+, K+; M = Mn2+, Co2+, Ni2+; X = P5+, As5+, V5+; Y = (OH)−, F–) by Williams, Emily D., Powell, Matthew S., McMillen, Colin D., Kolis, Joseph W.

A Cadmium Metal‐Organic Framework with Negative Electrostatic Potentials for Efficient Separation of C 2 H 2 /CO 2 and C 2 H 2 /C 2 H 4 by Meng, Xiang, Zhu, Yongqin, Zou, Shuixiang, Li, Jiawei, Wu, Mingyan, Chen, Cheng

Elucidating the catalytic mechanisms of O 2 generation by [Mn 2 (μ-O) 2 (terpy) 2 (OH 2 ) 2 ] 3+ using DFT calculations: a focus on ClO − as oxidant by Ariafard, Alireza, Longhurst, Matthew, Swiegers, Gerhard F., Stranger, Robert

Soma–Iwamoto-type SCO complex Fe(quinazoline)2[Au(CN)2]2 using the quinazoline-type ligand by Kitase, Kosuke, Akahoshi, Daisuke, Kitazawa, Takafumi

The determinants and the inverses of the$\left ( \frac{2a }{k^{2}+2},a,a\right ) $ - $L_{k}$ -Toeplitz and the$(2,k^{2}+2,k^{2}+2)$ - $ F_{k} $ -Toeplitz matrices by da Fonseca, Carlos M, Kizilateş, Can, Terzioğlu, Nazlihan

First-principles predictions of enhanced thermoelectric properties for Cs 2 SnI 2 Cl 2 and Cs 2 PbI 2 Cl 2 monolayers with spin–orbit coupling by Fei, Jiajia, Zhang, Xiaojiao, Li, Jialin, Li, Mingming, Long, Mengqiu

Control of a 2 × 2 coupled linear hyperbolic system sandwiched between 2 ODEs by Wang, Ji, Krstic, Miroslav, Pi, Yangjun

Visible light-induced iridium()-sensitized [2 + 2] and [3 + 2] photocycloadditions of 2-cyanochromone with alkenes by Dasi, Rajesh, Villinger, Alexander, Brasholz, Malte

Classical and quantum computing of shear viscosity for ( 2 + 1 ) D SU(2) gauge theory by Turro, Francesco, Ciavarella, Anthony, Yao, Xiaojun

Thermophysical Properties of CaO–SiO 2 –Al 2 O 3 –MgO–TiO 2 –FeO x –V 2 O 3 Slag with CaO/SiO 2  = 1.13 with Different TiO 2 and V 2 O 3 Additions by Levchenko, Mykyta, Kovtun, Oleksandr, Patel, Smit Dilipkumar, Endo, Rie, Volkova, Olena