Volume 144, Issue 1 | Theoretical Chemistry Accounts

Theoretical Chemistry Accounts

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Volume 144, Issue 1

January 2025

14 articles in this issue

Unraveling the competition between charge and energy transfer in 0D/2D nanographene-graphene heterojunctions
Mateusz Wlazło
Michal Langer
Silvio Osella
Research Open access 27 December 2024 Article: 14
Part of 1 collection:

Young Investigators Topical Collection (Invitation Only)
A theoretical study of the bond-dissociation enthalpies (BDH), N–R bond lengths and proton affinities of N-substituted pyrroles, imidazoles and pyrazoles with R substituents along the periodic table
Ibon Alkorta
José Elguero
Research Open access 27 December 2024 Article: 13
Exploring the photophysical properties of iridium (III) complexes using TDDFT: a comprehensive study
Xinqi Ren
Shiwei Yin
Research 12 December 2024 Article: 12
First-principles study on the adsorption and catalytic properties of transition metal-doped monolayer h-BN for carbon oxygen gas
Qian Wu
Guojian Zhou
Jia-cheng Xu
Research 12 December 2024 Article: 11
Theoretical investigation on the reaction of n-C₃H₇O₂ with Cl
Yaru Pan
Zhibo Jia
Yizhen Tang
Research 09 December 2024 Article: 10
Thiourea adsorption effect on electrical properties of boron nitride nanotubes
Neda Rastin
Masoud Nasr-Esfahani
Research 07 December 2024 Article: 9
A machine learning approach for forecasting the efficacy of pyridazine corrosion inhibitors
Gustina Alfa Trisnapradika
Muhamad Akrom
Hideaki Kasai
Research 05 December 2024 Article: 8
Part of 1 collection:

Machine Learning meets Quantum Chemistry
A DFT-based theoretical approach on the strength of non-covalent interactions of 2,4-dioxo-4-phenylbutanoic acid complex: structural analysis and electronic properties
Marziyeh Mohammadi
Fatemeh Sharifi
Azadeh Khanmohammadi
Research 05 December 2024 Article: 7
Singlet geminal wavefunctions
Paul A. Johnson
Jean-David Moisset
Dimitri Van Neck
Research 04 December 2024 Article: 6
Part of 1 collection:

Proceedings of the 30th Canadian Symposium on Theoretical and Computational Chemistry (CSTCC 2024)
Effect of oriented external electric fields on the Staudinger [2 + 2] cycloaddition reaction: a computational study
Omar Alvarado
Matías Alvarado
Jaime R. Cabrera-Pardo
Research 03 December 2024 Article: 5
Part of 1 collection:

13th Congress on Electronic Structure: Principles and Applications (ESPA-2024)
Machine learning-based yield prediction for transition metal-catalyzed cross-coupling reactions
C. Rajalakshmi
Vivek Vijay
Vibin Ipe Thomas
Research 03 December 2024 Article: 4
Part of 1 collection:

Machine Learning meets Quantum Chemistry
Unraveling boric acid interactions with macrocyclic hosts: DFT insights into the key role of hydrogen bonding in complex stabilization
Nihad Mekarba
Ferial Krid
Mahamadou Seydou
Research 02 December 2024 Article: 3
A density functional theory study on silicon carbide and carbon nanotube (11, 11) as drug delivery of Olutasidenib
Nosrat Madadi Mahani
Research 02 December 2024 Article: 2
Theoretical prediction of the dehydration mechanism of 1, 3-butanediol as a potential biofuel surrogate
Mohamed A. Abdel-Rahman
Mohammed K. Morse
Hao Zhao
Research 02 December 2024 Article: 1