Mechanisms of CNTs supported Cu/Mo catalysts on ammonia decomposition with an imposed electric field: a first-principle study Bo ZhangKangwei HeHongping Li Research 16 June 2025 Article: 52
A first-principles study on the ORR catalytic activity of halogen-doped graphene substrates Weiwei ShaoJinmin GuoXiao-Chun Li Research 12 June 2025 Article: 51
Improving optoelectronic and charge transport properties of aza-BODIPY-based non-fullerene acceptors by end-capped modification for high-performance organic solar cells Lihua XingRuifa JinShoujun Li Research 11 June 2025 Article: 50
The end-group iodination effects of non-fullerene acceptor on organic photovoltaics Fan YuCai-Rong ZhangHong-Shan Chen Research 09 June 2025 Article: 49
DFT calculations for transition metal atoms supported on BN as single-atom electrocatalysts for NH3 synthesis Pengfei MaJiale GuoWei Song Research 09 June 2025 Article: 48
Theoretical assessments of detonation properties on “K-6” based energetic derivatives Wenjun LiuXinghui JinJianhua Zhou Research 04 June 2025 Article: 47
Effect of pressure on the structure of pentazole ion salts Yuqin ChuYang ZhuPeng Ma Research 03 June 2025 Article: 46
Foreword to the special collection “machine learning meets quantum chemistry” Leonardo BarneschiDaniele Padula Editorial 03 June 2025 Article: 45
Adsorption properties of uranyl ion on NiAl-LDH/Sb: a first-principles study Ruimin LvJinjuan ChengXian Tang Research 02 June 2025 Article: 44
First-principles study on structural, electronic, and optical properties of Hf-modified (Ba,Ca)TiO3 Caixia LiChenglong LiWenbin Zhao Research 02 June 2025 Article: 43
Theoretical investigation of reaction mechanisms of CoO+ with propane Zhaochun LiuShiyang FanFrederik Tielens Research 26 May 2025 Article: 42
Assessing spin-flip time-dependent density-functional-based tight-binding for describing Z/E photoisomerization reactions Miquel Huix-RotllantWoojin ParkCheol Ho Choi Research 24 May 2025 Article: 41
Optoelectronic, linear and nonlinear optical properties of 2,5,8,11,14,17-hexa-tert-butyl-hexa-peri-hexabenzocoronene molecule and its derivatives Emmanuella Claudia Yibain KhokhoFridolin Tchangnwa NyaJeanet Conradie Research 23 May 2025 Article: 40
Energy-variance minimization for ground and excited states in the Lipkin model and its application to molecular magnets Pablo CapuzziDiego R. AlcobaJosep M. Oliva-Enrich Research Open access 19 May 2025 Article: 39
Investigating low-barrier hydrogen-bonded-assisted proton tunneling in Fujikurin A–D molecules: a computational study Luca Nanni Research 16 May 2025 Article: 38
A comparative assessment of density functional approximations for inner reorganization energy: insights from small molecules models with varying degrees of charge delocalization Raul FloresNora Aydeé Sánchez-BojorgeLuz María Rodríguez-Valdez Research 16 May 2025 Article: 37
Structural evolution of Ca4Al3Mg metallic glass during rapid solidification processing investigated by molecular dynamics simulations Jincheng JiSimin ZhuHui Li Research 13 May 2025 Article: 36
Distinguishing damaged DNA bases: a detailed TDDFT study of the HHG and optical absorption cross-section spectra of DNA adducts Fatemeh MohammadtabarReza Rajaie KhorasaniAli Kazempour Research 06 May 2025 Article: 35
Rapid and accurate estimation of vibrational zero-point energy of organoarsenic compounds Mahmoud RahalIbrahim BouabdallahAbdeslam El Hajbi Research 04 May 2025 Article: 34
Insights into the fluorescence mechanism of a dual-signal probe based on α, β-unsaturated carbonyl group for detecting hydrazine Lei WangLulu DongRuihong Duan Research 21 April 2025 Article: 33
Insights into the structural, thermodynamic, electronic, and mechanical properties of CaMn2O4 polymorphs via density functional theory analysis O. RobertsN. L. LetholeP. Mukumba Research Open access 16 April 2025 Article: 32
Interpretable data-driven modeling on the excited state mechanisms of (Ni, Pt)-centered phosphorescent materials Kaushik SoniOmkar ChaudhariKalishankar Bhattacharyya Research 13 April 2025 Article: 30
Enantiomerization of helicenes on graphene-like surface: a DFT study Xunshan LiuHuimin DuanChengshuo Shen Research 10 April 2025 Article: 29
Theoretical investigation of functionalized diamond-like carbon with COOH, OH and NH2: a comprehensive DFT-D study Nawal BrahimiHayet MoumeniConstantinos D. Zeinalipour-Yazdi Research 07 April 2025 Article: 28
Density functional theory study of SnSe2 anode for multi-valence cations Ca-, Al- and Zn-ion battery applications Shamik ChakrabartiA. K. Thakur Research 31 March 2025 Article: 27
Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for francium through oganesson Anne Kéllen de Nazaré dos Reis DiasJulielson dos Santos SousaRoberto Luiz Andrade Haiduke Research 29 March 2025 Article: 26
Thermodynamics and structure of 2D aliphatic alcohol monolayers on graphene within semi-empirical quantum chemical approach Elena S. Kartashynska Research 26 March 2025 Article: 25
Properties and applications of basis sets with linearly dependent products Georgii N. SizovViktor N. Staroverov Research 13 March 2025 Article: 24
QTAIM analysis of the bonding in tri-osmium cluster [(μ-Cl))Os3(μ2-σ,π-CH = CH2)(CO)10] Ali Abdulhasan Rasool Al‐KaraawiMuhsen Abood Muhsen Al‐Ibadi Research 06 March 2025 Article: 23
First-principles calculations of lightly Ga-doped monocrystalline silicon grown by Czochralski method Congcong FangBin MengWeixin Zeng Research 04 March 2025 Article: 22
Structures, electronic, and magnetic properties of transition metal-loaded metal–organic frameworks with different linkers Shu-Qi YangZhi LiZhen Zhao Research 01 March 2025 Article: 21
Mechanistic and kinetic study on reactions of cycloalkenes and singlet oxygen Guillermo MendozaJorge M. Ortiz-EscarzaManuel E. Medina Research 25 February 2025 Article: 20
QSAR and machine learning-driven proposition of novel 1,3,4-oxadiazoles and structure-based studies of their antibacterial activities against Xanthomonas oryzae Ingrid V. P. de FariaAntônio Pedro Lemos de MesquitaMatheus P. Freitas Research 10 February 2025 Article: 19
Uncovering electronic exchange behavior: exploring insights from simple models Mahnaz RezaeiJahanfar AbouieFariba Nazari Research 08 February 2025 Article: 18
Computational insights to look for the feasibility of intramolecular proton transfer reaction in some imine-functionalized derivatives: a comparative Ab-initio analysis Debosreeta Bose Research 06 February 2025 Article: 17
An alternative material obtained for spintronic applications using first-principles approximations: TiV2Se4 spinel Yeliz Güleşci KartalWisam Ayad Ahmed AhmedZiya Merdan Research 29 January 2025 Article: 16
Electronic structure and carbon dioxide potential activation by magnesium (II) complexes with several diazines Mónica Nájera-LaraEgla Y. Bivián-CastroJosé J. N. Segoviano-Garfias Research 28 January 2025 Article: 15
Unraveling the competition between charge and energy transfer in 0D/2D nanographene-graphene heterojunctions Mateusz WlazłoMichal LangerSilvio Osella Research Open access 27 December 2024 Article: 14
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 AlkortaJosé Elguero Research Open access 27 December 2024 Article: 13
Exploring the photophysical properties of iridium (III) complexes using TDDFT: a comprehensive study Xinqi RenShiwei 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 WuGuojian ZhouJia-cheng Xu Research 12 December 2024 Article: 11
Theoretical investigation on the reaction of n-C3H7O2 with Cl Yaru PanZhibo JiaYizhen Tang Research 09 December 2024 Article: 10
Thiourea adsorption effect on electrical properties of boron nitride nanotubes Neda RastinMasoud Nasr-Esfahani Research 07 December 2024 Article: 9
A machine learning approach for forecasting the efficacy of pyridazine corrosion inhibitors Gustina Alfa TrisnapradikaMuhamad AkromHideaki Kasai Research 05 December 2024 Article: 8
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 MohammadiFatemeh SharifiAzadeh Khanmohammadi Research 05 December 2024 Article: 7
Singlet geminal wavefunctions Paul A. JohnsonJean-David MoissetDimitri Van Neck Research 04 December 2024 Article: 6
Effect of oriented external electric fields on the Staudinger [2 + 2] cycloaddition reaction: a computational study Omar AlvaradoMatías AlvaradoJaime R. Cabrera-Pardo Research 03 December 2024 Article: 5
Machine learning-based yield prediction for transition metal-catalyzed cross-coupling reactions C. RajalakshmiVivek VijayVibin Ipe Thomas Research 03 December 2024 Article: 4
Unraveling boric acid interactions with macrocyclic hosts: DFT insights into the key role of hydrogen bonding in complex stabilization Nihad MekarbaFerial KridMahamadou Seydou Research 02 December 2024 Article: 3
