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Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study Theor. Chem. Acc. (IF 1.7) Pub Date : 2024-03-15
Abstract This study investigates the supramolecular interactions between perylene diimides (PDI) and nucleotides, specifically adenosine monophosphate (AMP) and cytidine monophosphate (CMP). Ten complexes (complex 1 (l-ala-PDI-AMP), complex 2 (B-ala-PDI-AMP), complex 3 (GLY-PDI-AMP), complex 4 (IMI-PDI-AMP), complex 5 (PYR-PDI-AMP, complex 6 (l-ala-PDI-CMP), complex 7 (B-ala-PDI-CMP), complex 8 (GLY-PDI-CMP)
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Isomerization pathway of a C–C sigma bond in a bis(octaazamacrocycle)dinickel(II) complex activated by deprotonation: a DFT study Theor. Chem. Acc. (IF 1.7) Pub Date : 2024-03-13 Ingrid Jelemenska, Michal Zalibera, Peter Rapta, Anatoly A. Dobrov, Vladimir B. Arion, Lukas Bucinsky
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A topological analysis of the bonding interaction within the tri-nuclear heterometallic cluster [Mo–Ru–Co(µ3–S)(CO)8(Cp)COOCH3], (Cp = η5-C5H4) Theor. Chem. Acc. (IF 1.7) Pub Date : 2024-03-13 Ali Abdulhasan Rasool Al-Karaawi, Muhsen Abood Muhsen Al-Ibadi
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Constructing one-dimensional supramolecular polymer structures using particle swarm optimization technique Theor. Chem. Acc. (IF 1.7) Pub Date : 2024-03-05
Abstract In the realm of studying supramolecular polymers using computer simulations, the task of generating appropriate initial structures poses a significant challenge, primarily owing to the extensive range of potential configurations. In this study, we introduce StackGen, an open-source framework designed to efficiently create energy-optimized one-dimensional supramolecular polymer structures with
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Unraveling the reaction pathways of cyclotrisilenes: a computational analysis Theor. Chem. Acc. (IF 1.7) Pub Date : 2024-03-01 Amrutha Kizhuvedath, Jose John Mallikasseri, Jomon Mathew
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The graphene-supported transition metal cluster as efficient electrocatalyst for nitrogen reduction reaction Theor. Chem. Acc. (IF 1.7) Pub Date : 2024-02-27 Jinqiang Li, Jiale Liu, Hui Li, Chaozheng He, Yong Wei, Huijun Kong, Wei Song
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Chelating effect of alizarin-oxalate on La3+ and Nd3+ in acidic, basic and neutral medium: a DFT study Theor. Chem. Acc. (IF 1.7) Pub Date : 2024-02-24 Anindita Pati, T. K. Kundu, Snehanshu Pal
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The global low-energy structures of Al–Si eutectic and hypereutectic Theor. Chem. Acc. (IF 1.7) Pub Date : 2024-02-21 Lin Zhang, Hongshan Chen
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Three isoelectronic families of X $$_4$$ Y $$_4$$ cubic systems Theor. Chem. Acc. (IF 1.7) Pub Date : 2024-02-12
Abstract We performed several types of ab initio calculations, from Hartree-Fock to Complete-Active-Space second-order perturbation theory and Coupled Cluster, on compact clusters of stoichiometry X \(_4\) Y \(_4\) , where X and Y are atoms belonging to the second row of the periodic table. More precisely, we considered the “cubic” structures of three isoelectronic groups, having a total of 48, 52
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A DFT study on spring property of helicenes Theor. Chem. Acc. (IF 1.7) Pub Date : 2024-02-05 Xunshan Liu, Xingyuan Cui, Xu Zhang, Jian-Ping Wu, Chengshuo Shen
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Using first-principles study on the characteristics of γ-GeSe as anode of sodium-ion battery Theor. Chem. Acc. (IF 1.7) Pub Date : 2024-01-30 Kui Tang, Jianping Sun, Zhi Yang, Yuyang Liu, Yangbo Lv
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Evaluation of picture change effects on fractional occupation number states in noble gas atoms Theor. Chem. Acc. (IF 1.7) Pub Date : 2024-01-27
Abstract In the two-component relativistic density functional theory, the picture change error (PCE), which originates from insufficient transformation of operators, should be corrected. In this study, we examine the PCE in the fractional occupation number (FON) state based on the spin-free infinite-order two-component Hamiltonian. The PCE for the total and orbital energy changes is estimated with
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Decoding the impact of solvents in altering the conversion rates and stereoselectivity in proline-catalyzed asymmetric aldol reaction Theor. Chem. Acc. (IF 1.7) Pub Date : 2024-01-24
Abstract The choice of solvent plays a crucial role in aldol reactions, often affecting both the conversion rate and stereoselectivity. In this study, we investigated the influence of solvents (water, methanol and hydroalcoholic) on the proline-catalyzed aldol reactions. We focused on elucidating the solute–solvent interactions at the rate-determining step and the stereoselective step. Our theoretical
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Computational insights on the adsorption of glycine, methionine, tyrosine and phenylalanine on the zinc oxide nanocluster Zn12O12 Theor. Chem. Acc. (IF 1.7) Pub Date : 2024-01-16 Seyfeddine Rahali, Maamar Damous, Youghourta Belhocine, Najoua Sbei, Ridha Ben Said, Moussa Diawara, Mahamadou Seydou
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Computational design of a molecularly imprinted polymer to cyhalothrin Theor. Chem. Acc. (IF 1.7) Pub Date : 2024-01-15 Vitória S. Reis, Pollyanna P. Maia, Luciana Guimarães, Clebio S. Nascimento
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Insight into solvent-polarity-regulated photoinduced excited state behaviors for E-HBT fluorophore: a theoretical investigation Theor. Chem. Acc. (IF 1.7) Pub Date : 2024-01-12 Chaozheng Li, Hao Dong, Rivaille Liu
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Adsorption and diffusion properties of tobacco composition and additive: a multiscale theoretical study Theor. Chem. Acc. (IF 1.7) Pub Date : 2024-01-10 Qian Xia, Jun Wang, Jian Jiang, Anfu Hu, Jian Wu, Xinbo Lu, Weiqiang Xiao, Guojun Zhou, Guilin Zhuang
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A theoretical method to assess cyclability of intercalation electrode materials using DFT Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-12-30 Hatef Yousefi-Mashhour, Samin Hassani, Mohammad Mahdi Kalantarian, Afshin Namiranian
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Enthalpy of formation of sodium, magnesium and lithium compounds with composite methods Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-12-27 Cleuton de Souza Silva
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Computational insight of repurpose drug for treatment of COVID-19: a CDFT approach Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-12-27 Prabhat Ranjan, Tanmoy Chakraborty
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Theoretical study of the stability and reactivity of nitro-coumarins and amino-coumarins by DFT method Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-12-23 Abderrazzak Bouhaoui, Aziz Moumad, Mohammed Eddahmi, Necmi Dege, Muhammad Asam Raza, Latifa Bouissane
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Investigation of the [3 + 2] cycloaddition reaction of 3-phenacylbenzothiazolium ylide and 3-nitrochromene using molecular electron density theory Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-12-21 Mousa Soleymani, Hossein Dashti Khavidaki
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Uncovering the mechanism of selective stabilization of high-energy diastereoisomers via inclusion Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-12-12 Meagan S. Oakley, Madaline R. Oakes, Brian D. Wagner, Jason K. Pearson
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The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-12-11 Paul Geerlings, Christian Van Alsenoy, Frank De Proft
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Computational analysis of photoisomerization of unsubstituted spirooxazine by TD-DFT: solvent effect and functional choice Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-12-05 Emil R. Galimov, Victor V. Kostjukov
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A new anticancer derivative of the natural alkaloid, theobromine, as an EGFR inhibitor and apoptosis inducer Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-12-04 Ibrahim H. Eissa, Reda G.Yousef, Hazem Elkady, Eslam B. Elkaeed, Aisha A. Alsfouk, Dalal Z. Husein, Ibrahim M. Ibrahim, Mostafa A. Asmaey, Ahmed M. Metwaly
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Theoretical insights into benzophenone pollutants removal from aqueous solutions using graphene oxide nanosheets Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-12-01 Samaneh Fazli, Foad Buazar, Abdolkarim Matroudi
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Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-11-29 Marco Mendolicchio
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Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-11-25 Ekaterina P. Kozhanova, Yakov D. Samuilov, Alexander Y. Samuilov
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QTAIM based descriptors for the classification of acrylates Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-11-22 David A. Rincón, Ana J. Escorcia, Markus Doerr, Martha C. Daza
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Diastereoselective green synthesis of pyrrolo[1,2-a]quinolines via [3+2] cycloaddition reaction: insights from molecular electron density theory Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-11-15 Haydar Mohammad-Salim, Asmita Mondal, Jesus Vicente de Julián-Ortiz, Nivedita Acharjee
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The lowest singlet states of hexatriene revisited Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-11-13 Riccardo Guareschi, Celestino Angeli
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Effect of Ge-doping on the adsorption of anions (F−, Cl−, Br−) onto the outer surface of boron nitride nanotube: a DFT study Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-11-15 Marziyeh Mohammadi, Fahimeh Alirezapour, Azadeh Khanmohammadi
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The B3S monolayer as a high-capacity anode material for sodium-ion batteries: First-principles density functional theory approach Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-11-14 Mohamed J. Saadh, Manal A. Abbood, Abdelmajeed Adam Lagum, Anjan Kumar, Salema K. Hadrawi, A. H. Shather, Ali Abdulhasan Kadhim, Ali Majdi
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Intermolecular charge-transfer complex between solute and ionic liquid: experimental and theoretical studies Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-11-13 Sumit Kumar, Sumit Kumar Panja
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On the study of dye-sensitized solar cells with high light harvesting efficiency and correlation of its chemical reactivity parameters with overall performance Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-11-10 Harkishan Dua, Savaş Kaya, Utpal Sarkar
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A trajectory surface hopping study of the vibration-induced autodetachment dynamics of the 1-nitropropane anion Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-11-08 Kevin Issler, Roland Mitric, Jens Petersen
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Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-11-09 Saulo A. Vázquez, Emilio Martínez-Núñez, Thomas J. Preston
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Single alkali metal-doped hexalithioborazine complexes with exceptionally high value of polarizability and first hyperpolarizability: a DFT-based computational study Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-11-08 Usha Mandal, Shashanka Shekhar Samanta, Subhadip Giri, Ajay Misra
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N- and C-diallyl monomers of new structural types in radical polymerization: theoretical study on the mechanism of reaction Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-11-04 Marina Gorbunova, Sergey Shurov, Aleksandr Vasyanin, Vladimir Strelnikov
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QTAIM view of Fe…Fe binding within triiron clusters [(μ3-S) Fe3(CO)9(μ3-CO)] Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-10-30 Noorhan Ali Hamza, Muhsen Abood Muhsen Al-Ibadi
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IQA analysis of the two-particle density matrix: chemical insight and computational efficiency Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-10-26 Mark A. Vincent, Paul L. A. Popelier
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On the decomposition mechanism of propanal: rate constants evaluation and kinetic simulations Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-10-26 Andrea Della Libera, Maristella Di Teodoro, Matteo Pelucchi, Carlo Cavallotti
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A theoretical study for spin-dependent hydrogen abstraction by non-heme FeIVO complexes based on DFT potential energy surfaces Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-10-24 Sumin Park, Binh Khanh Mai, Yongho Kim
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Thermodynamic investigation on ion structure and conductivity of LiF–NdF3 molten salt Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-10-18 ZanHui Fu, ChunFa Liao, Xu Wang, GengFeng Deng, Xun Zhou, LiangHua Que
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Binding patterns of derivatives of fisetin and chrysin to the enzyme complex cyclin-dependent kinase 6/cyclin D Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-10-19 Srutishree Sarma, Nand Kishor Gour, Dikshita Dowerah, Saheen Shehnaz Begum, Ramesh Chandra Deka
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Experimental spectroscopic and molecular docking investigations of the anticancer drugs aprepitant and capecitabine Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-10-14 P. Venkata Ramana
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Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-10-14 Zhi Li, Jia-cong Li, Jia-hui Yin, Shu-qi Yang, Zhen Zhao
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Adsorption studies of air pollutants on α-SbP with density functional theory Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-10-10 Dong Li, Xiaolei Li, Junkai Wang, Tengfe Wang, Yanke Wen
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DFT study of the condensation products of 2-chloro-3-formylquinolines with o-aminophenol, o-aminothiophenol and o-phenylenediamine Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-10-09 Nabila Benabila, Hafida Merouani, Nadjia Latelli, Abd Alghani May, Christophe Morell, Lynda Merzoud, Henry Chermette
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Vibronic dynamics from real-time time-dependent density-functional theory coupled to the Ehrenfest scheme: the example of p-coumaric acid Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-10-06 Michele Guerrini, Jannis Krumland, Caterina Cocchi
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Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-10-04 Zhengyi Zhang, Hua Fang
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A computational study of two promising tweezers Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-10-01 Mohammad Sayaheen, Nicolás Otero, Angeles Peña-Gallego
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Investigating the helium purification performance of Si-RHO zeolite membrane at the atomistic scale Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-10-01 Fatemeh Ghasemi, Siamak Pakdel, Jafar Azamat, Hamid Erfan-Niya
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Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-10-03 Francesco Montorsi, Daniel Aranda, Marco Garavelli, Fabrizio Santoro, Francesco Segatta
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Finishing (off) the Klopman–Salem model: the importance of density polarization energy Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-09-29 Frédéric Guégan, Yanis Abid-Charef, Guillaume Hoffmann, Henry Chermette, Christophe Morell
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Something for nothing: improved solvation free energy prediction with $${\Delta }$$ -learning Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-10-01 Fanwang Meng, Hanwen Zhang, Juan Samuel Collins Ramirez, Paul W. Ayers
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Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-09-27 Abdelghani Adda, Ratiba Hadjadj Aoul, Hayat Sediki, Moussa Sehailia, Abdelghani Mohamed Krallafa
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Impact of ester-anchored alkyl side chains on the interfacial arrangement and charge transfer in organic solar cells Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-09-28 Lei Cheng, Qing Li, Yi-Zhou Xu, Jun-Ze Jian, Gui-Zhang Xu, Min-Mei Huang, Xin-Yu Jiang, Jian-Ping Wang, Ming-Yang Li, Guang-Yan Sun
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Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation Theor. Chem. Acc. (IF 1.7) Pub Date : 2023-09-26 Marta E. Alberto, Mario Prejanò, Tiziana Marino, Bruna C. De Simone, Marirosa Toscano, Nino Russo