Computational and Theoretical Chemistry

Submit your article Guide for authors

Volume 1253

November 2025

Actions for selected articles

Show all article previews

Receive an update when the latest issues in this journal are published

1. select article Editorial Board
  Editorial boardFull text access
  Editorial Board
  Article 115476
  View PDF
Articles
1. select article Analytic calculation of nuclear Fukui functions with auxiliary density perturbation theory
 Research articleAbstract only
 Analytic calculation of nuclear Fukui functions with auxiliary density perturbation theory
 Isaac S. Beltrán-Orta, Jaime Valdez-Ruvalcaba, Mariano Méndez, José A. Flores-Ramos, ... Roberto Flores-Moreno
 Article 115387
2. select article Transition metal-enhanced germanium sulfide as a gas-sensitive material for thermal runaway detection in lithium-ion batteries: A first-principles study
 Research articleAbstract only
 Transition metal-enhanced germanium sulfide as a gas-sensitive material for thermal runaway detection in lithium-ion batteries: A first-principles study
 Lewen Li, Chenyang Zhou, Zirui Chen, Bingde Song, ... Ran Zhuo
 Article 115376
3. select article Design and strain engineering of stable 2D TiSi₂N₄ photocatalyst: first-principles insights into water splitting and visible-light absorption
 Research articleAbstract only
 Design and strain engineering of stable 2D TiSi₂N₄ photocatalyst: first-principles insights into water splitting and visible-light absorption
 Sheraz Ahmad, Irina Piyanzina, Haleem Ud Din
 Article 115415
4. select article Exploring linear/nonlinear optical responses and photocatalytic efficiency of halide perovskites BaAgX3 (X = I, Br, and cl): Toward sustainable energy applications
 Research articleAbstract only
 Exploring linear/nonlinear optical responses and photocatalytic efficiency of halide perovskites BaAgX₃ (X = I, Br, and cl): Toward sustainable energy applications
 L. Mekhalef Benhafsa, Y. Azzaz, H. Ben Abdallah, I.K. Bensafa, ... F.Z.Z. Bellahcene
 Article 115416
5. select article Unraveling donor-acceptor bonding in <math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si17.svg" display="inline" id="d1e2950" class="math"><msub><mrow><mi>X</mi></mrow><mrow><mn>3</mn></mrow></msub></math>B-P<math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si18.svg" display="inline" id="d1e2960" class="math"><msub><mrow><mi>Y</mi></mrow><mrow><mn>3</mn></mrow></msub></math> and <math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si17.svg" display="inline" id="d1e2970" class="math"><msub><mrow><mi>X</mi></mrow><mrow><mn>3</mn></mrow></msub></math>B-As<math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si18.svg" display="inline" id="d1e2981" class="math"><msub><mrow><mi>Y</mi></mrow><mrow><mn>3</mn></mrow></msub></math> (<math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si490.svg" display="inline" id="d1e2992" class="math"><mi>X</mi></math> = H, F, Cl, Br; <math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si22.svg" display="inline" id="d1e2997" class="math"><mi>Y</mi></math> = CH3, F, Cl, Br) complexes: The interplay of halogen back-donation, charge polarization and covalency
 Research articleOpen access
 Unraveling donor-acceptor bonding in $X_{3}$ B-P $Y_{3}$ and $X_{3}$ B-As $Y_{3}$ ( $X$ = H, F, Cl, Br; $Y$ = CH₃, F, Cl, Br) complexes: The interplay of halogen back-donation, charge polarization and covalency
 Okan Köksal
 Article 115398
 View PDF
6. select article Organocatalyzed [3 + 2] cycloaddition reaction for regioselective synthesis of N-arylbenzotriazoles: theoretical study
 Research articleAbstract only
 Organocatalyzed [3 + 2] cycloaddition reaction for regioselective synthesis of N-arylbenzotriazoles: theoretical study
 Mohammad Abd Al-Hakim Badawi, Nabil Al-Bani, Raghad Ksaeby, Ali A. Khairbek, ... Renjith Thomas
 Article 115410
7. select article Axial ligand engineering of MnN₄ single-atom catalysts for enhanced ORR and OER performance: A DFT study
 Research articleAbstract only
 Axial ligand engineering of MnN₄ single-atom catalysts for enhanced ORR and OER performance: A DFT study
 Zeyu Wang, Lili Sun, Wolong Li, Junda Qin, ... Yong Wang
 Article 115421
8. select article Decorated BN nanocones as NLO-active nanocarriers of nitrosourea anticancer drug: A DFT study
 Research articleAbstract only
 Decorated BN nanocones as NLO-active nanocarriers of nitrosourea anticancer drug: A DFT study
 Maryam Souri
 Article 115423
9. select article Impact of media on properties of potent pesticide chinomethionate by using chemical quantum methods
 Research articleAbstract only
 Impact of media on properties of potent pesticide chinomethionate by using chemical quantum methods
 Maximiliano A. Iramain, Silvia Antonia Brandán
 Article 115431
10. select article Insights into mechanism and selectivity in palladium-catalyzed oxidative carbocyclization-borylation of enallenes via olefin assistance
 Research articleAbstract only
 Insights into mechanism and selectivity in palladium-catalyzed oxidative carbocyclization-borylation of enallenes via olefin assistance
 Huimin Xu, Zhiqing Zhao, Ying Ren, Jianfeng Jia, Hai-Shun Wu
 Article 115418
11. select article Optimization of Cs-O and Cs-NF3 adsorption on As-rich and Ga-rich GaAs(100) photocathode surfaces: An ab-initio study
 Research articleAbstract only
 Optimization of Cs-O and Cs-NF₃ adsorption on As-rich and Ga-rich GaAs(100) photocathode surfaces: An ab-initio study
 Kaimin Zhang, Yijun Zhang, Jingzhi Zhang, Xindi Ma, ... Cheng Feng
 Article 115420
12. select article Multiscale exploration of ionic liquids for the separation of n-butanol/n-butyl acetate azeotrope
 Research articleAbstract only
 Multiscale exploration of ionic liquids for the separation of n-butanol/n-butyl acetate azeotrope
 Fan Yang, Xudong Zhang, Gang Liu, Yugao Wang, Jun Shen
 Article 115422
13. select article Dynamic mediation 4f electron configurations in cerium monosulfide via temperature-dependent many-body effects
 Research articleAbstract only
 Dynamic mediation 4f electron configurations in cerium monosulfide via temperature-dependent many-body effects
 Ru-song Li, Rong Guo, Zheng Xie, Jin-tao Wang, Fei Wang
 Article 115424
14. select article Structural studies, solubility, and aqueous solvation of Vitamin B6 using Car-Parrinello Molecular Dynamics
 Research articleAbstract only
 Structural studies, solubility, and aqueous solvation of Vitamin B6 using Car-Parrinello Molecular Dynamics
 Wilson R.L. Filho, Lóide O. Sallum, Yago F. Lopes, Lilian T.F. de M. Camargo, ... Ademir.J. Camargo
 Article 115411
15. select article Theoretical insights into the effects of solvent polarity on the ESDPT behaviors for 2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)benzene-1,4-diol fluorophore
 Research articleAbstract only
 Theoretical insights into the effects of solvent polarity on the ESDPT behaviors for 2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)benzene-1,4-diol fluorophore
 Jiahe Chen, Jinfeng Zhao
 Article 115434
16. select article Humidity-dependent CO2 capture in ultraporous MOF-177: Insights from hybrid GCMC/MD simulations
 Research articleAbstract only
 Humidity-dependent CO₂ capture in ultraporous MOF-177: Insights from hybrid GCMC/MD simulations
 Bishwas Adhikari, Aabiskar Bhusal, Qian Sun, Kapil Adhikari
 Article 115419
17. select article Research on the reaction of Mgn (n = 9–12) clusters with water molecules based on density functional theory
 Research articleAbstract only
 Research on the reaction of Mg_n (n = 9–12) clusters with water molecules based on density functional theory
 Jiabao Hu, Guangxi Wang, Shunping Shi, Jing Jiang, ... Deliang Chen
 Article 115397
18. select article “Probing the effect of acceptor moiety design in triphenylamine-based small molecules for enhancing the photovoltaic properties of perovskite solar cells”
 Research articleAbstract only
 “Probing the effect of acceptor moiety design in triphenylamine-based small molecules for enhancing the photovoltaic properties of perovskite solar cells”
 Muhammad Fiaz Ahmad, Javed Iqbal, Waqar Ali Zahid, Lamia Abu El Maati, ... Samira Elaissi
 Article 115436
19. select article Ligand effects on oxidative methane activation by Fe(II)-complexes: Zwitterionic and anionic ligand environments are preferred over neutral and cationic for C<img class="glyph" src="https://sdfestaticassets-eu-west-1.sciencedirectassets.com/shared-assets/16/entities/sbnd" />H bond cleavage
 Research articleAbstract only
 Ligand effects on oxidative methane activation by Fe(II)-complexes: Zwitterionic and anionic ligand environments are preferred over neutral and cationic for CH bond cleavage
 Dilara Berna Yildiz, Dage Sundholm, Yavuz Dede
 Article 115414
20. select article Strain engineering of SnS2/PtS2 layered heterojunction photocatalysts for landscape environmental remediation: theoretical calculations
 Research articleAbstract only
 Strain engineering of SnS₂/PtS₂ layered heterojunction photocatalysts for landscape environmental remediation: theoretical calculations
 Yihan Zou, Azmiah Abd-Ghafar, Suhaila Abdul Rashid, Rohana binti Mohd Firdaus, Anqi Jiang
 Article 115442
21. select article The study on thermal runaway gas adsorption and health state estimation of lithium-ion battery
 Research articleAbstract only
 The study on thermal runaway gas adsorption and health state estimation of lithium-ion battery
 Hanfei Wang, Zhiyu Chen, Xiaosong Li, Yu Liu, ... Ping Wang
 Article 115390
22. select article Reversible assembly of Cu4X sites to integrate a dynamic reaction pathway for electrochemical nitrate reduction
 Research articleAbstract only
 Reversible assembly of Cu₄X sites to integrate a dynamic reaction pathway for electrochemical nitrate reduction
 Haizeng Song, Yilu Wu, Yang Shao, Yuan Zhu, ... Yun Shan
 Article 115437
23. select article Structural stability and thermodynamic properties of (La2O3)n (n = 1–7) clusters system based on density functional theory
 Research articleAbstract only
 Structural stability and thermodynamic properties of (La₂O₃)_n (n = 1–7) clusters system based on density functional theory
 Ziyi Lai, Tangping Dan, ZiXin Huang, Xin Jiang, ... Chaobin Lai
 Article 115407
24. select article Theoretical study of the adsorption of dissolved gas molecules (C2H2, CH4, CO, H2) in transformer oil by intrinsic and B, N, P doped ZnO monolayers
 Research articleAbstract only
 Theoretical study of the adsorption of dissolved gas molecules (C₂H₂, CH₄, CO, H₂) in transformer oil by intrinsic and B, N, P doped ZnO monolayers
 Jia He, Guanpeng Liu, Kang Wei, Yang Shen, Jiaming Ni
 Article 115403
25. select article Using Se and Ga concentration to adjust the structural, magnetic, electronic and mechanical characteristics of Co2MnGe alloy: A Monte Carlo and DFT approach
 Research articleAbstract only
 Using Se and Ga concentration to adjust the structural, magnetic, electronic and mechanical characteristics of Co₂MnGe alloy: A Monte Carlo and DFT approach
 G. Kadim, R. Masrour
 Article 115440
26. select article Computational screening of metal-doped borospherene B40 for 5-fluorouracil drug delivery
 Research articleAbstract only
 Computational screening of metal-doped borospherene B₄₀ for 5-fluorouracil drug delivery
 Bin Liu, Yan Chen, Jia-Ling He, Juan Wu, ... Wei-Ming Sun
 Article 115443
27. select article Permeation behavior of CO2, H2S, and CH<del>4</del> in imidazolium-based ionic liquids: A molecular dynamics study
 Research articleAbstract only
 Permeation behavior of CO₂, H₂S, and CH₄ in imidazolium-based ionic liquids: A molecular dynamics study
 Akbar Kodirov, Mohamed Kheireddine Aroua, Jamoliddin Razzokov
 Article 115446
28. select article Theoretical conformational analysis of cyclopropanecarboxylic acid fluoride and cyclopropanecarboxylic acid chloride in lowest excited electronic states and investigation of possible torsion–inversion coupling
 Research articleAbstract only
 Theoretical conformational analysis of cyclopropanecarboxylic acid fluoride and cyclopropanecarboxylic acid chloride in lowest excited electronic states and investigation of possible torsion–inversion coupling
 Georgii A. Akimov, Vadim A. Bataev, Ilya O. Glebov
 Article 115435
29. select article Is it possible to protect nitric oxide by the B36N36 structure?: An in-silico proposal
 Research articleAbstract only
 Is it possible to protect nitric oxide by the B₃₆N₃₆ structure?: An in-silico proposal
 Marisol Chantes-Daza, Noé Brίgido Salvador, Gabriel García Laiton, Martίn Salazar Villanueva, Ernesto Chigo Anota
 Article 115448
30. select article Investigation on the micro-mechanism of borehole instability in coalbed methane reservoirs by molecular simulation
 Research articleAbstract only
 Investigation on the micro-mechanism of borehole instability in coalbed methane reservoirs by molecular simulation
 Chuanjiang Zheng, Yurong Li, Xiaobing Yan, Lei Tang, ... Wei Shi
 Article 115441
31. select article Mono-substituent effect of Al13, BO2, and BF4 superhalogens on the structure, electronic properties, and chemical reactivity of cisplatin: A DFT study
 Research articleAbstract only
 Mono-substituent effect of Al₁₃, BO₂, and BF₄ superhalogens on the structure, electronic properties, and chemical reactivity of cisplatin: A DFT study
 Xin Cheng, Wei-Ming Sun, Qi-Jing Lin, Dan Yu, Jianping Zheng
 Article 115417
32. select article Designing of thermally activated delayed fluorescence in star-fused Benzotrithiophene isomers: A model exact study
 Research articleAbstract only
 Designing of thermally activated delayed fluorescence in star-fused Benzotrithiophene isomers: A model exact study
 Mridusmita Nath, Mousumi Das
 Article 115404
33. select article Investigating the optoelectronic properties of Perylene Diimide-based organic molecules for high-efficiency organic solar cells
 Research articleAbstract only
 Investigating the optoelectronic properties of Perylene Diimide-based organic molecules for high-efficiency organic solar cells
 Ali Raza Ayub, Muhammad Zohaib Sabir, Salba, Umer Yaqoob, ... Hui Li
 Article 115444
34. select article ReaxFF MD simulation study on the catalytic graphitization of coking coal by TiO2
 Research articleAbstract only
 ReaxFF MD simulation study on the catalytic graphitization of coking coal by TiO₂
 Zhuoyun Shi, Zhenqing Li, Xiulin Shang, Di Tang, Zhijun Zhang
 Article 115451
35. select article Unveiling the origin of d and f electrons regulate the corrosion resistance and magnetic properties of Nd2Fe14B through DFT and AIMD calculations
 Research articleAbstract only
 Unveiling the origin of d and f electrons regulate the corrosion resistance and magnetic properties of Nd₂Fe₁₄B through DFT and AIMD calculations
 XiaoTong Xiong, WenJing Yang, YouHao Liu, PeiDe Han
 Article 115452
36. select article Metal–porphyrin functionalized carbon nanocones as promising COCl₂ sensors: a DFT and NBO perspective
 Research articleAbstract only
 Metal–porphyrin functionalized carbon nanocones as promising COCl₂ sensors: a DFT and NBO perspective
 Somayeh Soleimani-Amiri, Azadeh Khanmohammadi, Esmail Vessally, Jayanti Makasana, ... Kamal Kant Joshi
 Article 115457
37. select article The hydrogen storage properties of C3N under an electric field
 Research articleAbstract only
 The hydrogen storage properties of C₃N under an electric field
 Yue-hong Yin, Zi-wei Hu
 Article 115439
38. select article Theoretical insights into the role of nanoclusters in anticancer drug delivery systems
 Research articleAbstract only
 Theoretical insights into the role of nanoclusters in anticancer drug delivery systems
 Sony J. Chundattu, D. Muthukumar, Kalathiparambil Rajendra Pai Sunajadevi
 Article 115458
39. select article Enhancing the H2S and SO2 sensing capabilities of WS2 nanosheets by transition metal (Mo, Nb, Zr) adsorption: A DFT study
 Research articleAbstract only
 Enhancing the H₂S and SO₂ sensing capabilities of WS₂ nanosheets by transition metal (Mo, Nb, Zr) adsorption: A DFT study
 Fadhil Faez, Farag M.A. Altalbawy, Prakash Kanjariya, B.R. Sampangi Rama Reddy, ... Aashna Sinha
 Article 115450
40. select article Hydrogen storage on a star-like CBe₅Li₅+ superalkali cluster featuring planar pentacoordinate carbon
 Research articleAbstract only
 Hydrogen storage on a star-like CBe₅Li₅⁺ superalkali cluster featuring planar pentacoordinate carbon
 G. Naaresh Reddy, Anupam Aash, Suman Chirra, Subrata Karmakar, Gourisankar Roymahapatra
 Article 115447
41. select article Adsorption of dissolved gas molecules in the transformer oil on metal (Nb, Ta, V)-doped PtS2 monolayer: A first-principles study
 Research articleAbstract only
 Adsorption of dissolved gas molecules in the transformer oil on metal (Nb, Ta, V)-doped PtS₂ monolayer: A first-principles study
 Huizhi Xu, Jiaming Ni, Yang Shen, Guanpeng Liu, Kang Wei
 Article 115449
42. select article DFT analysis of furan-based covalent organic framework as electrode materials for lithium and calcium ion batteries
 Research articleAbstract only
 DFT analysis of furan-based covalent organic framework as electrode materials for lithium and calcium ion batteries
 Aigul Shamsieva, Alexander Evseev, Sadegh Kaviani, Oleg V. Nedopekin, ... Irina I. Piyanzina
 Article 115445
43. select article Effect of different functional groups in lignite on CH4 adsorption
 Research articleAbstract only
 Effect of different functional groups in lignite on CH₄ adsorption
 Lin Hong, Jiangmin Wu, DaMeng Gao, Bin Xiang, Jiaoruo Yang
 Article 115455
44. select article Adsorption and sensing properties of Janus MoTeSe materials for characteristic gases (H2, CO, C2H4) in thermal runaway of lithium-ion batteries: A DFT study
 Research articleAbstract only
 Adsorption and sensing properties of Janus MoTeSe materials for characteristic gases (H₂, CO, C₂H₄) in thermal runaway of lithium-ion batteries: A DFT study
 Tianyan Jiang, Haibing He, Hao Wu, Lin Chen, ... Maoqiang Bi
 Article 115463
45. select article Unraveling the role of solvent polarity in modulating phenolic compounds in olive oil antioxidant activity via DFT analysis
 Research articleAbstract only
 Unraveling the role of solvent polarity in modulating phenolic compounds in olive oil antioxidant activity via DFT analysis
 Hanane Louanas, Fayçal Baira, Dalila Hammoutene, Imane Lakikza, ... Yacine Benguerba
 Article 115459
Corrigendum
1. select article Corrigendum to “Investigation of methyl radical with methane and methanol reactions in the framework of a non-equilibrium approach; dynamic aspect” [Comput. Theor. Chem. 1239 (2024) 114725]
  ErratumFull text access
  Corrigendum to “Investigation of methyl radical with methane and methanol reactions in the framework of a non-equilibrium approach; dynamic aspect” [Comput. Theor. Chem. 1239 (2024) 114725]
  Igor Romanskii
  Article 115408
  View PDF

About this publication

ISSN: 2210-271X

Volume 1253

November 2025

Actions for selected articles

Contents

Articles

Corrigendum

About this publication