Journal of Molecular Structure-theochem最新文献

[C(NH2)3]Pb(C2O4)Cl·H2O: A halogen- and lone-pair-tuned UV crystal with large birefringence originated from cooperative π-conjugation [C(NH2)3]Pb(C2O4)Cl·H2O：一种由协同π共轭作用形成的大双折射的卤素和孤对调谐紫外晶体

Journal of Molecular Structure-theochem Pub Date : 2025-09-08 DOI: 10.1016/j.molstruc.2025.143938

Chao Ma, Yu-Ming Pan, Pei Han, Meihong Duan

引用次数: 1

Cocrystallization-driven bidirectional optimization tactic towards realizing the perfect combination of clinical drugs milrinone with furosemide at the molecular level 共结晶驱动的双向优化策略，在分子水平上实现临床药物米立酮与速尿的完美结合

Journal of Molecular Structure-theochem Pub Date : 2025-08-05 DOI: 10.1016/j.molstruc.2025.143551

Yue‐Ming Yu, Lu Liu, Fan-Zhi Bu, Zhilong Zhao, Wu Zhiyong, Yan‐Tuan Li

引用次数: 0

pH-sensitive zinc oxide nanoparticle-controlled sodium alginate/silica hydrogel beads: For controlled curcumin release ph敏感氧化锌纳米颗粒控制海藻酸钠/硅凝胶珠：用于控制姜黄素释放

Journal of Molecular Structure-theochem Pub Date : 2024-11-29 DOI: 10.1016/j.molstruc.2024.140967

Xueze Zhang, Yu Xiao, Shuqi Guo, Huifang Wang, Xianghua Gao, Baolong Niu, Wenfeng Li

引用次数: 6

Quasi-classical trajectory calculation of the chemical reaction Sr+CH3Br Sr+CH3Br化学反应的准经典轨迹计算

Journal of Molecular Structure-theochem Pub Date : 2010-12-30 Epub Date: 2010-09-18 DOI: 10.1016/j.theochem.2010.09.014

Wen Wen Xia, Li Yao, Baojiu Chen

引用次数: 4

Magnetic and electronic properties of a single iron atomic chain encapsulated in carbon nanotubes: A first-principles study 包裹在碳纳米管中的单铁原子链的磁性和电子性质:第一性原理研究

Journal of Molecular Structure-theochem Pub Date : 2010-12-30 Epub Date: 2010-10-01 DOI: 10.1016/j.theochem.2010.09.023

Su-Fang Wang , Li-Yong Chen , Yan Zhang , Jian-Min Zhang , Ke-Wei Xu

{"title":"Magnetic and electronic properties of a single iron atomic chain encapsulated in carbon nanotubes: A first-principles study","authors":"Su-Fang Wang , Li-Yong Chen , Yan Zhang , Jian-Min Zhang , Ke-Wei Xu","doi":"10.1016/j.theochem.2010.09.023","DOIUrl":"10.1016/j.theochem.2010.09.023","url":null,"abstract":"<div>Under the generalized gradient approximation (GGA), the magnetic and electronic properties have been investigated for a Fe atom chain wrapped in armchair (n,n) carbon nanotubes (CNTs) (2≤≤6)) by using the first-principles projector-augmented wave (PAW) potential within the density function theory (DFT) framework. After simply moving the Fe atom chain parallel to tube axis to make Fe atom locates on the perpendicular of the tube wall through the center of a hexagon by carbon–carbon bonds, all Fe@(n,n) systems including the narrow Fe@(2,2) and Fe@(3,3) systems exhibit metallic character and the Fe atom chain maintains its magnetic moment. Total density of states (DOS) and projected densities of states (PDOS) analyses show that the spin polarization and the magnetic moment of Fe@(n,n) systems come mostly from the Fe atom chain. And with increasing n and thus tube diameter, the difference between the minority spin and the majority spin at the Fermi level increases for the PDOS onto Fe atom and thus for the DOS of Fe@(n,n) systems. This trend is also indicated quantitatively by the magnetic moment on Fe atom and spin polarization for Fe@(n,n) systems. The higher magnetic moment and spin polarization of the Fe@(6,6) system show it can be used as magnetic nanostructure possessing potential current and future applications in permanent magnetism, magnetic recording, and spintronics.</div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"962 1","pages":"Pages 108-112"},"PeriodicalIF":0.0,"publicationDate":"2010-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.09.023","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79158897","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 7

Fragment molecular orbital (FMO) study on stabilization mechanism of neuro-oncological ventral antigen (NOVA)–RNA complex system 片段分子轨道(FMO)对神经肿瘤腹侧抗原(NOVA) -RNA复合物稳定机制的研究

Journal of Molecular Structure-theochem Pub Date : 2010-12-30 Epub Date: 2010-09-18 DOI: 10.1016/j.theochem.2010.09.013

Ikuo Kurisaki , Kaori Fukuzawa , Tatsuya Nakano , Yuji Mochizuki , Hirofumi Watanabe , Shigenori Tanaka

{"title":"Fragment molecular orbital (FMO) study on stabilization mechanism of neuro-oncological ventral antigen (NOVA)–RNA complex system","authors":"Ikuo Kurisaki , Kaori Fukuzawa , Tatsuya Nakano , Yuji Mochizuki , Hirofumi Watanabe , Shigenori Tanaka","doi":"10.1016/j.theochem.2010.09.013","DOIUrl":"10.1016/j.theochem.2010.09.013","url":null,"abstract":"<div>We report the molecular mechanism of protein–RNA complex stabilization based on the electronic state calculation. Fragment molecular orbital (FMO) method based quantum mechanical calculations were performed for neuro-oncological ventral antigen (NOVA)–RNA complex system. The inter-molecular interactions and their effects on the electronic state of NOVA were examined in the framework of ab initio quantum calculation. The strength of inter-molecular interactions was evaluated using inter-fragment interaction energies (IFIEs) associated with residue–RNA base and residue–RNA backbone interactions. Under the influence of inter-molecular interactions, the change of electronic state of NOVA upon the complex formation was examined based on IFIE values associated with intra-NOVA residue–residue interactions and the change of atomic charges by each residue. The results indicated that non-specifically recognized bases contributed to the stability of the complex as well as specifically recognized bases and that the secondary structure of NOVA was remarkably associated with the change of electronic state upon the complex formation.</div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"962 1","pages":"Pages 45-55"},"PeriodicalIF":0.0,"publicationDate":"2010-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.09.013","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77860413","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 17

Theoretical study of tautomerization and isomerization of methylamino- and phenylamino-substituted cyclic azaphospholines, oxaphospholines and thiaphospholines in gas and aqueous phases 甲胺和苯胺取代环氮磷、磷磷和硫磷在气相和水相中的变异构化和异构化的理论研究

Journal of Molecular Structure-theochem Pub Date : 2010-12-30 Epub Date: 2010-09-29 DOI: 10.1016/j.theochem.2010.09.024

Sahar Abdalla, Michael Springborg

{"title":"Theoretical study of tautomerization and isomerization of methylamino- and phenylamino-substituted cyclic azaphospholines, oxaphospholines and thiaphospholines in gas and aqueous phases","authors":"Sahar Abdalla, Michael Springborg","doi":"10.1016/j.theochem.2010.09.024","DOIUrl":"10.1016/j.theochem.2010.09.024","url":null,"abstract":"<div>Results of B3LYP/6-31+G(d,p) calculations are reported. Special emphasis is put on the effect of the environment on relative stability and structures of different isomers and tautomers of methylamino- and phenylamino-substituted cyclic azaphospholine, oxaphospholine and thiaphospholine in gas and aqueous phases. In the gas phase, the imino forms are found to be the most stable species for the cyclic azaphospholines and thiaphospholines, whereas for oxaphospholines, the amino species are predicted to be more stable. The calculations in the aqueous media were done by considering two different models, i.e., the PCM–SCRF and the Microsolvated/SCRF model. It is found that solvation shifts the stability towards the amino forms, except for the phenyl-substituted cyclic azaphospholine and thiaphospholine, for which the imino forms are more stable in solution. The molecular geometries change only little when going from the gas phase to the aqueous phase. The stability in gas phase and in PCM–SCRF is attributed to the presence of intramolecular hydrogen bonding. In the Microsolvated/SCRF model, the presence of intermolecular hydrogen bonds affects the relative stability of tautomers and isomers.</div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"962 1","pages":"Pages 101-107"},"PeriodicalIF":0.0,"publicationDate":"2010-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.09.024","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76920710","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 6

Theoretical characterization of hole mobility in N,N′-diphenyl-N,N′-bis(3-methylphenyl)-(1,1′-biphenyl)-4,4′-diamine N,N ' -二苯基-N,N ' -双(3-甲基苯基)-(1,1 ' -联苯)-4,4 ' -二胺中空穴迁移率的理论表征

Journal of Molecular Structure-theochem Pub Date : 2010-12-30 Epub Date: 2010-09-18 DOI: 10.1016/j.theochem.2010.09.018

Hongze Gao

引用次数: 10

The kernel energy method: Construction of 3- and 4-tuple kernels from a list of double kernel interactions 核能法:从双核相互作用的列表构造3元组核和4元组核

Journal of Molecular Structure-theochem Pub Date : 2010-12-30 Epub Date: 2010-09-18 DOI: 10.1016/j.theochem.2010.09.017

Lulu Huang , Lou Massa

引用次数: 6

Theoretical study of the activation of CH4 – nFn (n = 1–3) molecules by platinum in the gas-phase 气相铂活化CH4 - nFn (n = 1-3)分子的理论研究

Journal of Molecular Structure-theochem Pub Date : 2010-12-30 Epub Date: 2010-09-25 DOI: 10.1016/j.theochem.2010.09.021

Yong-Cheng Wang, Xiao-Bin Wang, Zhi-Yuan Geng, Ling-Ling Lv, Qian Wang, Hui-Wen Liu, Qiang Wang, Dan-Dan Cui

{"title":"Theoretical study of the activation of CH4 – nFn (n = 1–3) molecules by platinum in the gas-phase","authors":"Yong-Cheng Wang, Xiao-Bin Wang, Zhi-Yuan Geng, Ling-Ling Lv, Qian Wang, Hui-Wen Liu, Qiang Wang, Dan-Dan Cui","doi":"10.1016/j.theochem.2010.09.021","DOIUrl":"10.1016/j.theochem.2010.09.021","url":null,"abstract":"<div>The gas-phase reactions of fluorocarbon compounds CH4–=1–3) with Pt (3D, 1S) have been systematically explored via density functional theory (DFT) in order to investigate the mechanisms of these reactions. The results indicate that a reaction of CH3F with Pt (3D, 1S) experiences a rearrangement process to generate counterintuitive production (CH2F−PtH). CH2F2 and CHF3 activation by Pt (3D, 1S) yields high-oxidation-state complexes with carbon–metal double bonds. Moreover, the attack of platinum atoms on fluorine atoms in different fluorocarbon compounds involves intersystem crossing (ISC) between triplet and singlet state Potential Energy Surfaces (PESs). The crossing points (CPs) have been located by the intrinsic reaction coordinate (IRC) approach used by Yoshizawa et al. and corresponding minimum energy crossing points (MECPs) obtained by the mathematical algorithm proposed by Harvey et al. have also been used. Additionally, possible spin inversion processes are discussed using spin–orbit coupling (SOC) calculations.</div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"962 1","pages":"Pages 90-96"},"PeriodicalIF":0.0,"publicationDate":"2010-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.09.021","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83396881","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 3