J. Comput. Chem.

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Publications

volume 44, number 3, 2023

Lukas Raßpe-Lange, Alexander Hoffmann, Christoph Udo Gertig, Joshua Heck, Kai Leonhard, Sonja Herres-Pawlis
Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine-quinoline complexes: Comparison of semi-empirical tight-binding and DFT methods and the challenge of describing the entatic state (part III). J. Comput. Chem. 44 (3) (2023)
Ranita Pal, Pratim Kumar Chattaraj
Electrophilicity index revisited. J. Comput. Chem. 44 (3) (2023)
Puthan Veetil Muhasina, Pattiyil Parameswaran
σ versus π-radical: Tuning the electronic nature of neutral carbon (I) compounds with three non-bonding electrons. J. Comput. Chem. 44 (3) (2023)
Hongmin Li, Yangyu Zhou, Guanjun Wang, Xiaoqing Zeng, Mingfei Zhou
and the inserted ketenylidene complexes OCTMCCO (TM=Cu, Ag, Au) in solid neon. J. Comput. Chem. 44 (3) (2023)
Gurudutt Dubey, Tejender Singh, Prasad V. Bharatam
The importance of four-membered NHCs in stabilizing Breslow intermediates on benzoin condensation pathway. J. Comput. Chem. 44 (3) (2023)
Paul Geerlings, Frank De Proft
External fields in conceptual density functional theory. J. Comput. Chem. 44 (3) (2023)
Josef Tomecek, Cen Li, Georg Schreckenbach
Actinium coordination chemistry: A density functional theory study with monodentate and bidentate ligands. J. Comput. Chem. 44 (3) (2023)

volume 44, number 4, 2023

volume 44, number 5, 2023

volume 44, number 6, 2023

volume 44, number 7, 2023

volume 44, number 8, 2023

volume 44, number 9, 2023