Computational and Theoretical Chemistry最新文献_第3页

Investigation of the detection of Thioguanine anti-cancer drug by using of X12O12 (X = mg, Zn) nanocage X12O12 （X = mg, Zn）纳米笼检测硫鸟嘌呤抗癌药物的研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-05-04 DOI: 10.1016/j.comptc.2025.115270

Mustafa Habeeb Chyad , Abdulrahman T. Ahmed , Gaurav Sanghvi , Subbulakshmi Ganesan , Aman Shankhyan , T. Krithiga , Aziz Kubaev , Rajashree Panigrahi , Ahmed Mahal , Hadil Faris Alotaibi

{"title":"Investigation of the detection of Thioguanine anti-cancer drug by using of X12O12 (X = mg, Zn) nanocage","authors":"Mustafa Habeeb Chyad , Abdulrahman T. Ahmed , Gaurav Sanghvi , Subbulakshmi Ganesan , Aman Shankhyan , T. Krithiga , Aziz Kubaev , Rajashree Panigrahi , Ahmed Mahal , Hadil Faris Alotaibi","doi":"10.1016/j.comptc.2025.115270","DOIUrl":"10.1016/j.comptc.2025.115270","url":null,"abstract":"<div><div>Nanomaterials play a vital role in pharmaceutical research, particularly in cancer treatment like Thioguanine (TG). This study aimed to investigate how sensitive MgO and ZnO nanocages are in detecting TG through application of density functional theory (DFT). Various analyses have been executed, including examinations of sensor mechanism, non-covalent interactions (NCI), natural bond orbitals (NBO), frontier molecular orbitals (FMOs), and adsorption energy (E<sub>ads</sub>). Nitrosourea adsorption on ZnO demonstrates the highest E<sub>ads</sub> values at −53.98 kcal/mol, whereas MgO complexes exhibit lower E<sub>ads</sub>. Energy gaps (E<sub>g</sub>) of MgO and ZnO decline from 6.76 eV and 5.98 eV, respectively, compared to bare nanocage, revealing potential for utilizing these cages in Thioguanine detection. Analysis of frontier molecular orbitals indicates that 6 m-ZnO@TG complex exhibits the smallest E<sub>g</sub> at 2.33 eV among all designed complexes. Additionally, recovery time of TG from MgO nanocages is notably shorter compared to ZnO nanocages. Topological analysis suggests a non-covalent interaction between ZnO and MgO nanocages. Furthermore, electrical conductivity values rise following the adsorption process. ZnO complex exhibits the highest electrical conductivity. Sensor mechanism demonstrates heightened sensitivity in ZnO complexes attributed to their narrow energy gaps. Consequently, ZnO stands out as a promising candidate for detecting TG and as a delivery system for TG in cancer treatment.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1249 ","pages":"Article 115270"},"PeriodicalIF":3.0,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143906532","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Probing the molecular and electronic structures of higher transition metal carbonyls [Ru(CO)4SiX] (X = O, S, Se, Te): A DFT study 高等级过渡金属羰基[Ru(CO)4SiX] （X = O， S, Se, Te）分子和电子结构的探测：DFT研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-05-03 DOI: 10.1016/j.comptc.2025.115269

Arun Ramamurthy , Sharmila Kumarasamy , Deepa Masilamani

引用次数: 0

End-capped modification and computational evaluation of non-fused ring electron acceptors with high photovoltaic performance for organic solar cells 有机太阳能电池高光电性能非熔接环电子受体的端封改性及计算评价

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-05-01 DOI: 10.1016/j.comptc.2025.115267

Shenwei Li , Yiming Zhang , Yiming Xu , Leyu Li , Haijia Quan , Wei Zhang , Aijun Li

{"title":"End-capped modification and computational evaluation of non-fused ring electron acceptors with high photovoltaic performance for organic solar cells","authors":"Shenwei Li , Yiming Zhang , Yiming Xu , Leyu Li , Haijia Quan , Wei Zhang , Aijun Li","doi":"10.1016/j.comptc.2025.115267","DOIUrl":"10.1016/j.comptc.2025.115267","url":null,"abstract":"<div><div>Non-fused ring electron acceptors (NFREAs) are a promising category of non-fullerene acceptors for organic solar cells due to their simpler synthesis and lower production costs. However, they often face challenges like low molecular planarity, high charge recombination, and inefficient charge transfer. In this study, eight new NFREAs (<strong>CP1-CP8</strong>) were designed through end-capped modifications based on a reference molecule using density functional theory to evaluate their photovoltaic properties. Among them, <strong>CP2</strong> exhibited the lowest HOMO-LUMO gap (1.693 eV), excitation energy (1.338 eV), and binding energy (0.274 eV), compared to the reference molecule. <strong>CP7</strong> demonstrated a balanced performance across all parameters, while <strong>CP4</strong> achieved the highest open-circuit voltage of 1.767 eV and the highest power conversion efficiency of 33.31 %. Other analyses confirmed improvements in photoelectronic properties due to the end-capped modifications. Therefore, these newly designed molecules, with enhanced stability and photovoltaic performance, exhibit significant potential for organic solar cells.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1249 ","pages":"Article 115267"},"PeriodicalIF":3.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899187","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

DFT insights into Os-doped and embedded Janus WSSe monolayers for detecting dissolved gases in transformer oil DFT洞察os掺杂和嵌入Janus WSSe单层检测变压器油中的溶解气体

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-04-30 DOI: 10.1016/j.comptc.2025.115273

Xiaofeng Yin , Suyan Yin , Shoutai Li , Wei Fu

{"title":"DFT insights into Os-doped and embedded Janus WSSe monolayers for detecting dissolved gases in transformer oil","authors":"Xiaofeng Yin , Suyan Yin , Shoutai Li , Wei Fu","doi":"10.1016/j.comptc.2025.115273","DOIUrl":"10.1016/j.comptc.2025.115273","url":null,"abstract":"<div><div>This study employs density functional theory (DFT) to investigate the adsorption behavior of six dissolved gas analysis (DGA) gases (H<sub>2</sub>, CH<sub>4</sub>, C<sub>2</sub>H<sub>2</sub> C<sub>2</sub>H<sub>4</sub>, H<sub>2</sub>O and CO) on intrinsic and Os-doped/embedded WSSe. Adsorption energy, charge transfer, density of states (DOS), electron localization function (ELF), work function, optical properties and recovery time were analyzed to evaluate gas sensing performance. The results indicate that Os doping/embedding enhances the conductivity and gas adsorption capacity of intrinsic WSSe, with adsorption capacity ranked as C<sub>2</sub>H<sub>2</sub> > CO > C<sub>2</sub>H<sub>4</sub> > H<sub>2</sub> > H<sub>2</sub>O > CH<sub>4</sub>. D-Os/WSSe enables rapid CH<sub>4</sub> detection at room temperature, while <em>E</em>-Os/WSSe effectively detects H<sub>2</sub> at 498 K. Additionally, both monolayers are effective for H<sub>2</sub>O sensing at 398 K. This study provides theoretical guidance for designing high-performance dissolved gas sensing materials.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1249 ","pages":"Article 115273"},"PeriodicalIF":3.0,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899188","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The interatomic bond between Cd and noble gas atoms: The nature of the intermolecular forces, the stability of the adducts, their spectroscopic and thermodynamical properties Cd和惰性气体原子间的原子间键：分子间作用力的性质，加合物的稳定性，它们的光谱和热力学性质

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-04-29 DOI: 10.1016/j.comptc.2025.115238

Rhuiago Mendes de Oliveira , Layza Nunes de Sousa , Alynne Vieira Gregorio , Rafael Ferreira de Menezes , Kayla G. Sprenger , Luiz Guilherme Machado de Macedo , Fernando Pirani , Ricardo Gargano

{"title":"The interatomic bond between Cd and noble gas atoms: The nature of the intermolecular forces, the stability of the adducts, their spectroscopic and thermodynamical properties","authors":"Rhuiago Mendes de Oliveira , Layza Nunes de Sousa , Alynne Vieira Gregorio , Rafael Ferreira de Menezes , Kayla G. Sprenger , Luiz Guilherme Machado de Macedo , Fernando Pirani , Ricardo Gargano","doi":"10.1016/j.comptc.2025.115238","DOIUrl":"10.1016/j.comptc.2025.115238","url":null,"abstract":"<div><div>This study provides fundamental features of weakly bonded adducts arising from the interaction of the Cd and Ng (noble gas) closed-shell partners. We determined the potential energy curves, spectroscopic constants, lifetimes, and thermodynamic properties for the entire family of Cd-Ng systems. The obtained results for equilibrium distances, dissociation energies, and spectroscopic constants show excellent agreement with experimental data, demonstrating the accuracy of the chosen methodologies. It was also observed that the dispersion term is the dominant contributor to the formation of the Ng-Cd adducts. Moreover, the lifetime analysis indicates that these adducts remain stable between 200 and 500 K once formed. This study also reveals that the Ne-Cd and Kr-Cd systems exhibit an inverted vibrational population distribution, suggesting that these adducts may be relevant for applications such as laser development. This work represents an important step in characterizing the weak interactions that govern matter’s static and dynamic properties.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1249 ","pages":"Article 115238"},"PeriodicalIF":3.0,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143892165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Uptake of Eu(III) by C-S-H phases in CaCl2 solution in presence of EDTA: A molecular dynamics study EDTA存在下CaCl2溶液中C-S-H相对Eu（III）的吸收：分子动力学研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-04-29 DOI: 10.1016/j.comptc.2025.115271

Iuliia Androniuk, Aline K. Thumm, Andrej Skerencak-Frech, Marcus Altmaier, Xavier Gaona

引用次数: 0

Molecular and electronic structure of Si(IV), Ge(IV), Sn(IV), Pb(IV) porphyrazines: DFT-study Si(IV), Ge(IV), Sn(IV), Pb（IV）卟啉类化合物的分子和电子结构：dft研究

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-04-28 DOI: 10.1016/j.comptc.2025.115264

Alexander E. Pogonin , Alexey V. Eroshin , Alina A. Knyazeva , Ulyana A. Petrova , Ekaterina D. Rychikhina , Nina I. Giricheva , Yuriy A. Zhabanov

{"title":"Molecular and electronic structure of Si(IV), Ge(IV), Sn(IV), Pb(IV) porphyrazines: DFT-study","authors":"Alexander E. Pogonin , Alexey V. Eroshin , Alina A. Knyazeva , Ulyana A. Petrova , Ekaterina D. Rychikhina , Nina I. Giricheva , Yuriy A. Zhabanov","doi":"10.1016/j.comptc.2025.115264","DOIUrl":"10.1016/j.comptc.2025.115264","url":null,"abstract":"<div><div>The molecular and electronic structures of porphyrazine complexes XPzY<sub>2</sub> (X = Si(IV),Ge(IV),Sn(IV),Pb(IV), Y=F,Cl,Br,OH) have been studied by DFT calculations. Geometries of complexes with Si and Ge were found to possess <em>D</em><sub><em>4h</em></sub> symmetry with a planar structure of macrocyclic core and axial ligands located on different sides of it. The complexes with Pb are dome-shaped distorted due to its higher ionic radius compared to other central atoms considered, while in the case of tin conformational preferences depend on the axial ligand nature. The lowest excited electronic states have been calculated using the TDDFT calculations. The position of the Q-band is slightly affected by the nature of the central atom, but the influence of the axial ligand and the distortion of the macrocyclic core is more significant. In addition, a comparison of the geometric structure of porphyrazines with the corresponding porphyrins was carried out, thus the total number of objects studied was 32 molecules.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1249 ","pages":"Article 115264"},"PeriodicalIF":3.0,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143906531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

DFT insight into the structure, stability, and gas sensing performance of Aun–MoSe2 monolayer DFT深入研究Aun-MoSe2单层膜的结构、稳定性和气敏性能

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-04-28 DOI: 10.1016/j.comptc.2025.115266

Ma Yuxuan , Zhou Yin , Chen Ziyang , Zhang Xiangzhao , Xu Ziwei , Adel El-marghany , Rajesh Kumar Manavalan , Shahid Hussain

{"title":"DFT insight into the structure, stability, and gas sensing performance of Aun–MoSe2 monolayer","authors":"Ma Yuxuan , Zhou Yin , Chen Ziyang , Zhang Xiangzhao , Xu Ziwei , Adel El-marghany , Rajesh Kumar Manavalan , Shahid Hussain","doi":"10.1016/j.comptc.2025.115266","DOIUrl":"10.1016/j.comptc.2025.115266","url":null,"abstract":"<div><div>DFT calculations were conducted to study the adsorption properties of typical gases on the MoSe<sub>2</sub> monolayer. First, we investigated the degree of stability and configuration of Au<sub>n</sub> clusters with different Au atom numbers. Afterward, the band structure and density of states of the most stable Au<sub>12</sub>–MoSe<sub>2</sub> system were calculated, followed by a discussion on adsorption energy and related electronic attributes to assess the gas sensing capabilities of Au<sub>12</sub>–MoSe<sub>2</sub> structures. It is noteworthy that the Au<sub>n</sub> clusters exhibited enhanced stability at even Au atom counts. And the MoSe<sub>2</sub> can transfer electrons to the nearby Au atoms. The Au<sub>n</sub> cluster could significantly boost the adsorption energy of MoSe<sub>2</sub> towards NO<sub>2</sub> gas molecules. The considerable charge transfer and orbital hybridization between the gas molecules and the Au<sub>n</sub> cluster that is responsible for this boost highlight the enhanced adsorption capability.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1249 ","pages":"Article 115266"},"PeriodicalIF":3.0,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904362","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A direct Z-scheme HfSSe/BSe vdW heterostructure photocatalyst with tunable electronic properties through external electric field and applied biaxial strain 利用外电场和施加双轴应变制备电子性能可调的直接Z-scheme HfSSe/BSe vdW异质结构光催化剂

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-04-27 DOI: 10.1016/j.comptc.2025.115248

Yan Zhang, Zheng-Hua Yan, Li Duan

{"title":"A direct Z-scheme HfSSe/BSe vdW heterostructure photocatalyst with tunable electronic properties through external electric field and applied biaxial strain","authors":"Yan Zhang, Zheng-Hua Yan, Li Duan","doi":"10.1016/j.comptc.2025.115248","DOIUrl":"10.1016/j.comptc.2025.115248","url":null,"abstract":"<div><div>In this paper, the structural and electronic properties of the HfSSe/BSe van der Waals (vdW) heterostructure have been modulated by using external electric field and applied biaxial strain. The H1-stacking in S<img>Se contact of the HfSSe/BSe vdW heterostructure is thermodynamic, thermal and dynamical stable. The smaller direct band gap of 0.70 eV than the indirect band gaps of 0.96 and 2.62 eV for the constituent monolayers HfSSe and BSe respectively exhibits the HfSSe/BSe vdW heterostructure a broader range of solar light absorption. The direct <em>Z</em>-scheme mechanism makes the HfSSe/BSe vdW heterostructure an efficient spatial separation of the photogenerated carriers and a strong redox ability. Furthermore, the external electric fields (−0.50 to 0.50 V/Å) can effectively modulate the band alignments, the band gaps and induce band type transitions of the HfSSe/BSe vdW heterostructure from metal → semiconductor (type-II → type-I → type-II) → metal at the turning points of −0.40, −0.20, 0.00, 0.13 V/Å, respectively. While the applied biaxial strains (−5.0 to 5.0 %) can also adjust the band gaps and cause the band type transitions of the HfSSe/BSe vdW heterostructure from metal → semiconductor (direct→ indirect) at the turning points of −4.0 and 1 %, respectively. These findings provide the theoretical guide for the potential application of the HfSSe/BSe vdW heterostructure in nano-electronic and optoelectronic devices.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1249 ","pages":"Article 115248"},"PeriodicalIF":3.0,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143894560","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Implications of DFT calculations on microkinetic predictions: The catalytic decomposition of CH4 on M13 (M = Fe, Ni, Ru, Pd and Pt) cluster DFT计算对微动力学预测的影响：M13 （M = Fe, Ni, Ru， Pd和Pt）簇上CH4的催化分解

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-04-26 DOI: 10.1016/j.comptc.2025.115265

Sebastian Amaya-Roncancio , Camilo Rodríguez-Quintero , C.J. Páez-González

{"title":"Implications of DFT calculations on microkinetic predictions: The catalytic decomposition of CH4 on M13 (M = Fe, Ni, Ru, Pd and Pt) cluster","authors":"Sebastian Amaya-Roncancio , Camilo Rodríguez-Quintero , C.J. Páez-González","doi":"10.1016/j.comptc.2025.115265","DOIUrl":"10.1016/j.comptc.2025.115265","url":null,"abstract":"<div><div>A Kinetic Monte Carlo approach, combined with Density functional theory (DFT) calculations were employed to investigate the adsorption and dehydrogenation mechanisms of CH<sub>4</sub> and its intermediate species CH<sub>3</sub>, CH<sub>2</sub>, CH and C, on metal clusters of Fe, Ni, Ru, Pd, and Pt. Adsorption energies calculated with both PBE and dispersion-corrected PBE-D3 functionals indicates significant variations in binding strength as dehydrogenation progressed. It is notable that methane was weakly physisorbed on all metals, with adsorption energies ranging from −0.13 eV on Ru<sub>13</sub> to −0.41 eV on Pt<sub>13</sub>. Activation barriers for CH<sub>4</sub> dehydrogenation were determined and compared with previous studies, revealing how the adsorption energies, activation energies, and reaction energies can differ based on metal type, geometry, and the chosen DFT method, and reaction pathway proposed. To complement the electronic structure and activation barrier results, a Kinetic Monte Carlo (KMC) approach was employed using the activation energies obtained from DFT to simulate the temperature-dependent evolution of surface intermediates and H<sub>2</sub> desorption. This multiscale strategy allowed to capture the dynamic behavior of methane dehydrogenation on M<sub>13</sub> clusters, revealing how variations in metal identity and adsorption energetics lead to distinct surface coverages and reaction behavior with temperature.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1249 ","pages":"Article 115265"},"PeriodicalIF":3.0,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143882072","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0