81. Chenyu Zeng; Yaqi Li; Hangjing Zheng; Mingxing Ren; Wei Wu; Zhenhua Chen*, Nature of ultrafast dynamics in the lowest-lying singlet excited state of [Ru(bpy)3]2+. Physical Chemistry Chemical Physics 2024, 26(8), 6524-6531.

82. Forough Rezaie*; Siamak Noorizadeh*, Strong Be–Be Covalent Bond in Be2L2 and Na2Be2L2 Molecules with Cyano-Based Ligands. Organometallics 2024, 43(4), 515-525.

83. Enhua Zhang; Hajime Hirao*, Synergistic Charge Transfer Effect in Ferrous Heme–CO Bonding within Cytochrome P450. Molecules 2024, 29(4), 873-873.

84. Dhritabrata Pal; S Agrawal; Amrita Chakraborty*; Shamik Chakraborty*, Matrix-isolation FTIR spectroscopic study and quantum chemical calculations of 1:1 adduct of CHCl3 and C2H5OH in N2 matrix. Journal of Molecular Structure 2024. 137825-137825.

85. André Nicolai Petelski; Tamara Bundrea; Nélida M. Peruchena, Augmentation of inductive effects through short range intramolecular hydrogen bonds for the improvement of cooperativity of trimeric rosettes. Molecular Systems Design & Engineering 2024, 9(4), 345-351.

86. Xinru Peng; Jiayao Li; Jingshuang Dang; Shiwei Yin; Hengyan Zheng; Changwei Wang*; Yirong Mo*, Conformational Preference of Lithium Polysulfide Clusters Li2Sx (x = 4–8) in Lithium–Sulfur Batteries. Inorganic Chemistry 2024, 63(10), 4716-4724.

87. Longlong Liu; Kun Jiang; Qingjun Chen; Lei Liu, On the Diffusion of Ionic Liquids in ILs@ZIF-8 Composite Materials: A Density Functional Theory Study. 2024.

88. Preethanuj Preethalayam; Juan Carlos Roldao; Frédéric Castet; David Casanova; Slavko Radenković; Henrik Ottosson*, 3,4‐Dimethylenecyclobutene: A Building Block for Design of Macrocycles with Excited State Aromatic Low‐Lying High‐Spin States. Chemistry - A European Journal 2024, 30(27).

89. Rui Lai*; Guohui Li; Qiang Cui*, Flexibility of Binding Site is Essential to the Ca2+ Selectivity in EF-Hand Calcium-Binding Proteins. Journal of the American Chemical Society 2024, 146(11), 7628-7639.

90. Alex-Cristian Tomut; Iulia-Andreea Aghion; Raluca Şeptelean; Dan Porumb; Ionuţ‐Tudor Moraru; Gabriela Nemeş, In silico modelling of chelate stabilized tetrylene derivatives. RSC Advances 2024, 14(15), 10161-10171.

91. Chaowei Yin; Hebo Ye; Haitao Yu; Hanxun Zou; Lei You*, Aromatic‐Carbonyl Interactions as an Emerging Type of Non‐Covalent Interactions. Advanced Science 2024, 11(22).

92. Xin Wang; Zhihao Niu; Sean A. C. McDowell*; Qingzhong Li, Triel Bonds between BH3/C5H4BX and M(MDA)2 (X = H, CN, F, CH3, NH2; M = Ni, Pd, Pt, MDA = Enolated Malondialdehyde) and Group 10 Transition Metal Electron Donors. Molecules 2024, 29(7), 1602-1602.

93. Tambua Neville Milo; Jean Hubert Nono; Che Dieudonné Tabong; Ndikontar Maurice Kor; Agwara Moise Ondoh; Divine Mbom Yufanyi‬*, Synthesis, characterization, thermal studies, Hirshfeld surface analysis and DFT study of a strontium(II) thiocyanate complex templated by hexamethylenetetramine. Journal of Molecular Structure 2024. 138232-138232.

94. Sergey V. Baykov*; Eugene A. Katlenok; Svetlana O. Baykova; Artem V. Semenov; Nadezhda A. Bokach*; Vadim P. Boyarskiy, Conformation-Associated C···dz2-PtII Tetrel Bonding: The Case of Cyclometallated Platinum(II) Complex with 4-Cyanopyridyl Urea Ligand. International Journal of Molecular Sciences 2024, 25(7), 4052-4052.

95. Yin Zhu; Zhikai Cao; Liming Che; Haiqiang Lin; Quancong Zhang*; Hua Zhou*, A pioneering study on EDOT recovery from the PEDOT wastewater: Integration of COSMO-SAC prediction, experiment, and process simulation. Journal of Cleaner Production 2024. 142082-142082.

96. Taiming Bai; Hui Li*, Revealing the Mechanism of Alcohol Dehydroxylation and C–C Bond Formation through Concerted Catalysis by Ir/Cu Bimetallic Complexes. The Journal of Organic Chemistry 2024, 89(8), 5363-5370.

97. Longlong Liu; Kun Jiang; Qingjun Chen; Lei Liu*, On the Diffusion of Ionic Liquids in ILs@ZIF-8 Composite Materials: A Density Functional Theory Study. Molecules 2024, 29(8), 1697-1697.

98. Saeedreza Emamian*; M. Salami; Seyed Javad Hosseini, Shedding light on the strength, nature, and cooperativity/anti-cooperativity between intermolecular H…N hydrogen and Cl…C halogen bonds in the competitive binary and ternary complexes. Computational and Theoretical Chemistry 2024. 114603-114603.

99. Jakob S. Kottmann*; Francesco Scala, Quantum Algorithmic Approach to Multiconfigurational Valence Bond Theory: Insights from Interpretable Circuit Design. Journal of Chemical Theory and Computation 2024, 20(9), 3514-3523.

100. Tayebeh Hadadi; Mehdi Shahraki; Pouya Karimi*, Synergetic effects of inter- and intramolecular hydrogen bonding interactions in XC 5 H 3 HC = Y···HO···H 2 O 2 complexes (X = N, P, As and Sb; Y = O, S and NH): the role of aromaticity and exchange interactions. Molecular Simulation 2024, 50(11), 676-686.