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Computational and Theoretical Chemistry cover

Computational and Theoretical Chemistry

IF2.8
Papers915
Citations7215
Journal Papers 866
Publication Date
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Cluster-continuum DFT assessment of temperature and isotope effects on the stability of Fe, Ni, Zn, and Cr Aquacomplexes
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-26
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PREAI
deleteIlya A. Dudar; Anna N. Ivanova; Ekaterina V. Skorb; Ivan V. Moskalenko
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First-principles study on the physical properties of magnesium-based hydrides Mg3XH8 (X = Re, Os) for hydrogen storage
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-26
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PREAI
deleteDawei Sun; Jinxue Cui; Hao Zhou; Zhihui Liang; Chunzhi Li; Xinjun Ma; Tianji Ou
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Tunable band alignment in the hBN/BAs heterojunction via nitrogen-vacancy engineering for enhanced photocatalytic hydrogen evolution
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-25
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deleteWenlong Liu; Tongxiao Yang; Lianxia Chang; Zeyu Lin; Mai Hu; Xingyu Chen; Shenshen Zeng; Yonghui Du; Miao Zhang
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Structural, electronic, and magnetic properties of heteronuclear transition-metal doped tin clusters CrFeSnx (x = 3–18)
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-25
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deleteLiangchen Qu; Wenyuan Zhang; Chuanling Jia; Hui Pan; Linyuan Lian; Kai Wang
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Benchmarking double-ζ TD-DFT levels of theory for predicting the Q-band absorption of Zn(II) porphyrin sensitizers
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-24
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PREAI
deleteRicardo Moreno-Inzunza; Juan Pedro Palomares-Báez; Rody Soto-Rojo; Tomás Delgado-Montiel; Samuel Soto-Acosta; Manuel Luque-Román; Nora Aydee Sánchez-Bojorge; Daniel Glossman-Mitnik; Jesús Baldenebro-López
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Hybrid diagonal approximation in time-dependent auxiliary density functional theory: Rydberg excitation calculations
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-24
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deleteKevin O. Pérez-Becerra; Andreas M. Köster; J. Yael García-Ángeles; Cristian A. Sánchez-Gutiérrez
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Excited-state reorganization in minimal carbon-based photoactive models: effects of edge oxidation and guest adsorption from TD-DFT and NTO analysis
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-23
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PREAI
deleteGiuseppe Forte
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In silico study of strong beryllium–boron bonds in (BeF–E3B)− (E = P, as) adducts
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-21
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PREAI
deleteDimpal Patgiri; Rajib Lochan Sarma; Amlan J. Kalita
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Boron nitride nanostructures as promising adsorbents for agricultural pesticide removal: a DFT perspective
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-21
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deleteShokoufeh Sepahvand; Hossein Karimian; Hamid Reza Shamlouei
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Pyridinic-N-induced divergence of NH and NH2 oxidation pathways on char clusters: A DFT study
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-20
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deleteKe Ren; Xiaoping Chen; Jiliang Ma
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Interpretable reaction-aware graph learning for rapid screening of liquid organic hydrogen carriers
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-19
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deleteMehedi Hassan Maruf; Wahid Billah; M.A. Shadab Siddiqui; Mostafizur Rahman; M.Nasiruzzaman Shaikh
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Theoretical investigation of geometric, thermodynamic, and electronic contributions to the amine-CO2 binding interactions
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-18
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deleteJonathan B. Brum; Stanislav R. Stoyanov; José Walkimar de M. Carneiro; Leonardo M. da Costa
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Π- versus σ-mediated 5f Superexchange in Diuranium(IV) complexes: A broken-symmetry DFT study
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-18
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deleteSeddik Boucenina; Samir Meskaldji; Sabah Berkani
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A theoretical study of transport and passivation effects on the electronic properties of armchair polyaniline nanoribbons
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-18
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deleteEdson Nunes Costa Paura; Igo Tôrres Lima; Guilherme Carlos Carvalho de Jesus; Ricardo Gargano
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Metal-dependent response–recovery trade-off in Pd-, Pt-, and Ag-decorated penta-BeAs2 for thermal-runaway gas sensing
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-17
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deleteHang Huo; Kelin Hu; Jing Zhang; Zongyang Chen; Lang Zhang; Quansheng Yi; Gang Lv
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The structure and properties of (CuCl)n (n = 2–15)
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-17
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deleteYue-Hong Yin; Ren-Jie Li; Hong-Ping Xu
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Black phosphorus nanosheet-supported non-precious transition metals single atom catalysts: A theoretical study towards electrochemical CO2 and CO reduction
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-16
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deleteDewan Zhao; Yan Luo; Jundi Qin; Jingbo Wen; Aidar M. Kuchkaev; Xiongwu Kang; Dmitry G. Yakhvarov
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Interplay between aromaticity and solvation in C5-halogenated cytosine tautomers (F, Cl, Br, and I) in the gas and aqueous phases
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-16
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PREAI
deleteAlexandre Costa; Elizama Ramos Costa; Jaldyr de Jesus Gomes Varela Júnior
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From insulating pyrophyllite to spin-polarized montmorillonites: Electronic modulation through octahedral substitution
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-14
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deleteWalter G. Reimers; Julian Juan; M. Julia Jiménez; Estela Gonzalez; C. Romina Luna
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Improving the oxygen reduction activity of N-coordinated single Mn site through selective O doping
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-09-14
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PREAI
deleteMengjiao Wu; Lei Li; Shao qiang Wei; Zetong Ma; Yongjun Cao
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