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Computational investigation on adsorption and activation of atmospheric pollutants CO, NO and SO on small cobalt clusters Chem. Phys. (IF 2.3) Pub Date : 2024-04-07 Muhammed Shabeeb, Surajit Maity
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Theoretical prediction of molar entropy of modified shifted Morse potential for gaseous molecules Chem. Phys. (IF 2.3) Pub Date : 2024-04-06 C.A. Onate, I.B. Okon, E. Omugbe, E.S. Eyube, B.A. Al-Asbahi, Y.A. Kumar, K.O. Emeje, E. Aghemenloh, A.R. Obasuyi, V.O. Obaje, T.O. Etchie
The modified shifted Morse potential is a molecular potential that describes the molecular vibration and atomic interaction. This potential has not received much report as one of the useful potential function. In this study, the molar entropy of a modified shifted Morse is obtained via the vibrational partition function, rotational partition function and translational partition function. Numerical
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Engineering the orbital splitting and electronic reoccupation at alkali-metal-doped perovskites with face-shared IrO6 octahedral dimers Chem. Phys. (IF 2.3) Pub Date : 2024-04-05 Yun Shan, Jianghong Pan, Yi Song, Yuan Zhu, Tinghui Li
The intriguing catalysts with excellent catalytic activity and durable stability in acidic oxygen evolution reaction (OER) are extremely desirable for efficient energy conversion. Herein, engineering the orbital splitting and electronic reoccupation at metal sites of alkali-metal-doped perovskites with face-shared IrO octahedral dimers is realized through structural distortion and symmetry breaking
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Exploring the chemical physics in tetraphenylporphyrin-N-methylfulleropyrrolidine supramolecular complex by spectroscopic investigations and quantum chemical calculations Chem. Phys. (IF 2.3) Pub Date : 2024-04-03 Shiv Sankar Saha, Subrata Nayak, Shalmali Bhattacharya, Suravi Paul, Shrabanti Banerjee, Sumanta Bhattacharya
The interaction between -methylfulleropyrrolidine () and 5,10,15,20-tetraphenylporphyrin, i.e., , is studied in solution. Absorption spectrophotometric study reveals formation of charge transfer (CT) absorption band for the complex from which CT transition energy (hν) is estimated to be 1.673 eV. Quenching of fluorescence of in presence of is utilized for determination of the binding constant of the
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A new ab initio potential energy surface and rovibrational spectra for the N2–N2O complex Chem. Phys. (IF 2.3) Pub Date : 2024-04-02 Li Liu, Xuedan Jiang, Yang Peng, Hua Zhu
We propose a new potential energy surface for the N–NO complex, which encompasses the normal mode for the antisymmetric stretching coordinate of NO. The interaction potential energies were obtained at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12a] level with aug-cc-pVTZ basis set plus mid-bond functions. Four-dimensional vibrationally
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Discrimination of hydration states of hydrated salts using terahertz time-domain spectroscopy Chem. Phys. (IF 2.3) Pub Date : 2024-04-01 Ahsan Ali, Muhammad Mumtaz, M. Ahsan Mahmood, Sabih D. Khan, Muhammad Saif, Hamid Ahmad Khan, A.H. Dogar, Izhar Ahmad
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Interaction between chitosan and arsenic acid Chem. Phys. (IF 2.3) Pub Date : 2024-04-01 Brandon Meza-González, Mariela Molina Jacinto, Leonardo Brito-Flores, Fernando Cortes-Guzman, Rosa María Gómez-Espinosa
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First-principles calculations to investigate effect of strain on magnetic and optical properties of Mn-adsorbed SnSe2 monolayer Chem. Phys. (IF 2.3) Pub Date : 2024-03-30 Bin Xu, Zheng Wang, Shengqian Zhang, Cheng Qian, Wenxu Zhao, Shanshan Ma, Jing Zhang, Yusheng Wang, Lin Yi
Nowadays, two-dimensional materials are ideal for fabricating optoelectronic and spintronic devices. We have investigated the optical and magnetic properties of −6 % to 6 % strain on Mn-adsorbed monolayer SnSe films using a first-principles approach. The Mn-adsorbed monolayer SnSe is a magnetic semiconductor in the absence of strain effects. As the tensile strain increases, the band gap of the Mn-adsorbed
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Investigating with molecular dynamics, self-assembly of enantiomeric forms of PLA/functionalized-PLA in different solvent conditions Chem. Phys. (IF 2.3) Pub Date : 2024-03-29 Sarmad Rizvi, Hrushikesh M. Gade
Poly-lactic acid is a versatile biopolymer with excellent mechanical and biological properties, making it suitable for various industrial applications. Enantiomeric forms of PLA can self-assemble into macromolecular nanoparticles with tunable functionalities, further enhancing their potential applications. In this study, the solvated behavior of single and multiple chains of enantiomeric forms of native
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Theoretical design of novel fluorophores for near-infrared fluorescent probes of peroxynitrite Chem. Phys. (IF 2.3) Pub Date : 2024-03-29 Bing Zhao, Meijing Liao, Xingguo Zhang, Junhao Peng, Guangsong Zhang, Yuexing Zhang, Quanyuan Hu, Xinfang Wang
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First-principles calculations of electronic, vibrational, and thermodynamic properties of nitrogen-rich salt of 3,6-dinitramino-1,2,4,5-tetrazine [(DAG)2(DNAT)·H2O] Chem. Phys. (IF 2.3) Pub Date : 2024-03-29 Han-Ke Zhang, Qi-Jun Liu, Fu-Sheng Liu, Zheng-Tang Liu, Wen-Shuo Yuan
In recent years, nitrogen-rich salts as green and efficient energetic materials have garnered widespread attention. This study focuses on a novel green synthesized salt, (DAG)(DNAT)·HO, which obtained through DNAT synthesis. Employing first-principles calculations, we conducted theoretical investigations to elucidate the electronic structure, vibrational, and thermodynamic properties of (DAG)(DNAT)·HO
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The Impact of Chemical Modifications on The Ionic Conductivity of Ionic Liquid Encapsulated in Carbon Nanotubes, Potential Application in Aluminum Ion Battery Chem. Phys. (IF 2.3) Pub Date : 2024-03-28 Farid Taherkhani, Babak Minofar
The transport and thermodynamic properties of 1-ethyl-3methyl imidazolium hexafluorophosphate ([EMIM][PF6]) ionic liquid encapsulated in carbon nanotubes or graphite represent a significant challenge in the development of Aluminum-ion batteries. To achieve high energy density in Aluminum-ion batteries, it is explored the use of ionic liquid solvents as electrolytes to enhance the ionic conductivity
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Revolutionizing polymer engineering for Photodetectors: A Machine Learning-Assisted paradigm for rapid materials discovery Chem. Phys. (IF 2.3) Pub Date : 2024-03-27 Jing Zhou, Syed Shoaib Ahmad Shah, Sumaira Naeem, Bilal Siddique, Numan Khan, Abrar Ul Hassan, Mohamed A. El-Sheikh, Hosam O. Elansary
Polymers are appealing candidates for photoelectric applications because of their intrinsic characteristics include flexibility in substrate compatibility, ease of manufacturing, room temperature operating conditions, and adaptable optoelectronic properties. In present study, we have used the machine learning (ML) for property prediction and polymer designing. Multiple ML models are trained. 10,000
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Enhancing the electrochemical and mechanical performance of LiFePO4 cathode material by ternary doping of Mn, Ti, and N Chem. Phys. (IF 2.3) Pub Date : 2024-03-27 Kai Jiang, Fazhan Wang, Shucheng Wang, Tingbi Li, Zhenxing Chen, Menghui Liu
This study employs a first-principles approach based on density functional theory to analyze the electrochemical and mechanical properties of LiFePO system with Mn, Ti, and N ternary doping. Computational findings reveal a formation energy of −1.98 eV, affirming excellent stability. Doping generates impurity bands, reducing the bandgap to 1.21 eV and enhancing conductivity. Doping significantly improves
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A model for cooperativity of kinesin-4 motors by communicating through the microtubule track Chem. Phys. (IF 2.3) Pub Date : 2024-03-24 Ping Xie
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Exploring how molluscan purple has survived throughout the Ages: The excited state dynamics of 6,6′-dibromoindigotin Chem. Phys. (IF 2.3) Pub Date : 2024-03-24 Trevor Cohen, Julia Didziulis, Charles Smith, Michal F. Rode, Andrzej L. Sobolewski, Ioannis Karapanagiotis, Mattanjah S. de Vries
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Evolution of crystalline misorientations in polycrystalline samples of pure ice Chem. Phys. (IF 2.3) Pub Date : 2024-03-22 C.L. Di Prinzio, P.I. Achával, G.G. Aguirre Varela
There are few studies where the evolution of grain orientations and crystal misorientations of neighboring grains in a polycrystalline ice sample during grain growth are analyzed. In this work, crystal orientations and misorientations were studied in two ice cylinders obtained from bidistilled water using the techniques of plastic replicas and chemical etching pits. The cylinders were grown, one through
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Color point tuning for Ce3+ and Tb3+ activated Sr5(BO3)3F phosphors Chem. Phys. (IF 2.3) Pub Date : 2024-03-22 Jiawei Fu, Pianpian Wu, Xinmin Zhang
Color-tunable luminescence in phosphors can be achieved in a number of ways. In this study, a series of Ce/Tb singly doped and (Ce,Tb) doubly doped Sr(BO)F (SBOF) phosphors, having color point tuning properties, were synthesized by solid-state reaction. The emission color can be adjustable in two ways: by means of changing Ce concentration or doubly doping Ce and Tb ions. The variation in the Ce concentration
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Enhanced luminescence of Eu3+ doped β-PbF2 oxyfluoride glass ceramics for a new optical thermometry by charge compensation and local lattice symmetry breaking Chem. Phys. (IF 2.3) Pub Date : 2024-03-13 Yuao Guo, Yuting Fu, Lijuan Zhao
Eu doped -PbF oxyfluoride glass ceramics (GCs) were synthesized via conventional melt-quenching method. The micro-morphology and luminescence properties of the fabricated GCs were characterized by X-ray diffraction (XRD), high-resolution transmission electron microscopy (HRTEM) and photoluminescence (PL) spectra. A new temperature sensing mechanism based on fluorescence intensity ratio (FIR) between
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Highly-enhanced toluene gas-sensing behavior of high-valent metal-cations doped Co3O4 nanostructures derived from ZIF-67 MOF Chem. Phys. (IF 2.3) Pub Date : 2024-03-11 Z.J. Lu, J.H. Yue, J.C. Xu, B. Hong, J. Li, Y.X. Zeng, X.L. Peng, H.W. Chen, X.Q. Wang
In this paper, the different valent metal-cations (Zn, In and Zr) doped porous CoO nanostructures were synthesized through the pyrolysis of ZIF-67 metal–organic framework (MOF). The influence of the different valence and doping content of metal-cations on the morphology, microstructures and gas-sensing performance of CoO sensors is discussed in detail. The Zr-doped CoO nanostructures present the higher
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Engineering of Pr3+ doped M type PbFe12O19 hexaferrites to enhance photocatalytic degradation of nicotine Chem. Phys. (IF 2.3) Pub Date : 2024-03-11 Muhammad Jamshaid, Amal M. Al-Mohaimeed, Weda A. Al-onazi, Sadia Atta, Rashid Iqbal, Asif A. Tahir, Muhammad Altaf Nazir, Aziz Ur Rehman
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First-principles calculations to investigate impact of doping by chalcogen elements on the electronic, structural, and optical properties of SrTiO3 compounds Chem. Phys. (IF 2.3) Pub Date : 2024-03-11 A. Ou-khouya, I. Ait Brahim, H. Ez-Zahraouy, A. Houba, H. Mes-Adi, M. Tahiri
Doping techniques are commonly utilized to effectively modify the physical properties of a desired compound. In this study, we employed the first-principles DFT calculations with a GGA + TB-mBJ approach as implemented by the Wien2k code, by investigating the effects of oxygen group element concentrations on the structural, electronic, and optical properties of the perovskite substance SrTiO. We calculated
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Effect on the introduction of hollow structure on Au/TS-1 to improve the stability for propylene epoxidation Chem. Phys. (IF 2.3) Pub Date : 2024-03-09 Maosheng Lin, Ziyi Su, Weihua Ma
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Ion core switching during photodissociation dynamics via the Rydberg states of XeAr Chem. Phys. (IF 2.3) Pub Date : 2024-03-09 Cailum M.K. Stienstra, Alexander Haack, Arthur E. Lee, W. Scott Hopkins
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Determination of anticancer activity and mechanism of action of benzooxazepines (BZOs) derivatives using multipronged computational and structural approaches Chem. Phys. (IF 2.3) Pub Date : 2024-03-08 Iqbal Azad, Pragya Anand, Naseem Ahmad, Firoj Hassan, Mohd Faiyyaz, Yusuf Akhter
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Theoretical study of valence excitations in fluoromethanes by high energy electron impact Chem. Phys. (IF 2.3) Pub Date : 2024-03-08 Noboru Watanabe, Masahiko Takahashi
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Nature of magnetic circular dichroism and absorption spectra of f-f transitions in Na0.4Ho0.6F2.2 single crystal Chem. Phys. (IF 2.3) Pub Date : 2024-03-08 A.V. Malakhovskii, V.V. Sokolov, D.N. Karimov
We present first study of magnetic circular dichroism (MCD) spectra of Ho ion in local symmetry, which it has in fluorite NaHoF. Optical absorption and MCD spectra were studied in this single crystal in the region of → , , and transitions in the temperature range 3.6–––90 K. It was revealed, that number of transitions observed in the MCD and absorption spectra coincides with the number of transitions
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Study on highly efficient screening of HCl oxidation to Cl2 copper-based catalysts via a zeolite carrier: Performance and mechanism Chem. Phys. (IF 2.3) Pub Date : 2024-03-07 Yanjing Li, Yuxin Zhao, Xiaoran Wang, Wenying Zhao, Lili Wang, Xiaoyan Sun, Shuguang Xiang
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Thiapillar[5]arenes: Structures, Properties, and Host-Guest chemistry Chem. Phys. (IF 2.3) Pub Date : 2024-03-07 Ju Xie, Wanting Wang, Ziqing Xi, Xuecheng Zhang, Zhenshan Yang, He Yuan, Maoxia He
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First-principles calculations to investigate structural, elastic, mechanical, electronic and optical characteristics of RbSrX3(X = Cl, Br) Chem. Phys. (IF 2.3) Pub Date : 2024-03-07 Muhammad Ahmed, Abu Bakar, Abdul Quader, Rana Ali Ahmad, Shahid M. Ramay
The inorganic cubic perovskites RbSr and RbSr have been studied for structural, phonon, elastic, mechanical, electronic and optical properties using first principles calculations based on Density Functional Theory. The structures are optimized and found stable with lattice constants 5.70 Å and 6.00 Å for and respectively. The stability is further validated by formation energy and phonon calculations
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Switching of n- and p-type doping with partial pressure of oxygen gas on few layers MoS2-field effect transistor Chem. Phys. (IF 2.3) Pub Date : 2024-03-06 Muhammad Shamim Al Mamun, Yasuyuki Sainoo, Tsuyoshi Takaoka, Hiroki Waizumi, Zhipeng Wang, Atsushi Ando, Tadahiro Komeda
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Significant nuclear quantum effect of proton in the reaction of phenol and hydroxyl radical Chem. Phys. (IF 2.3) Pub Date : 2024-03-06 Taro Udagawa, Haruya Shibata, Masanori Tachikawa
The reaction between phenol and hydroxyl radical, leading to the formation of phenoxy radicals, is analyzed using DFT calculations at the multi-component M06-2X level that accounts for the nuclear quantum effects (NQEs) of hydrogen nuclei. The NQEs affect not only the relative energy diagram of the reaction but also the geometric parameters of the stationary point structures. In the energy minimum
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First-Principles Calculations to Investigate Spin-Oriented Magnetic Phases, Band Gaps, Elastic, and Thermodynamic Calculations of VNi2O4 Chem. Phys. (IF 2.3) Pub Date : 2024-03-06 Fermin Ak, Evren Görkem Özdemir, Ziya Merdan
In this study, spin and U-Coulomb interactions-dependent electronic structure, pressure-dependent elastic, and thermodynamics studies of VNiO were performed. The ferromagnetic (FM) phase was the most stable magnetic phase. The lattice parameter was calculated as 8.32 Å. The bulk modules were calculated as 197.695 GPa and 198.038 GPa, respectively, in the initial condition and the elastic calculations
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Excited-state deactivation mechanisms of VIO system based on the non-adiabatic dynamics simulations Chem. Phys. (IF 2.3) Pub Date : 2024-03-06 Xiaohang Chen, Wei Wang, Juan Han, Shu-Hua Xia
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β-NaBiF4:Yb3+,Er3+:Novel green synthesis, crystal structure, upconversion luminescence and optical thermometry Chem. Phys. (IF 2.3) Pub Date : 2024-03-02 Minakshi Jha, Sandeep Kumar Agarwalla, Govindan Sridhar, Kalpathy Ganapathy Girija, Sanjay Kumar, Vasanthakumaran Sudarsan, Prakash Dattatray Naik
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Au nanostructures with controllable morphology in porous anodic aluminum oxide templates Chem. Phys. (IF 2.3) Pub Date : 2024-02-24 Qiaoling Xu, Yan Xue, Meng Miao, Xiaofeng Shi
We report the controllable fabrication of Au nanostructures with different morphology inside the nanochannels of the Al-surrounded porous anodic aluminum oxide (AAO) templates. It has been found that the morphology of the Au nanostructures is influenced by the pore diameter of the AAO templates and the bottom Au layer sputtering on the surface of the AAO templates. Au nanowires are formed in the AAO
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Structural, morphological, thermal, mechanical, positron annihilation, and γ-ray shielding studies of nano-tungsten oxide/polyvinyl alcohol composites Chem. Phys. (IF 2.3) Pub Date : 2024-02-23 M.M. Mourad, T. Sharshar, F. Elhussiny, M.R. Berber, Y. Abdou, H.M. Badran
Tungsten oxide nanoparticles were synthesized. Metal/polymer composites of nano-sized WO and poly vinyl alcohol were blended by the casting method with concentrations of WO. The structural, morphological, thermal, and mechanical characteristics of the prepared samples were investigated. The γ-ray attenuation properties of the synthesized composites were examined using γ-ray spectrometers, and the γ-ray
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Adsorption and desorption mechanism of toluene gas by iron modified activated carbon fiber Chem. Phys. (IF 2.3) Pub Date : 2024-02-22 Wenjuan Wu, Kai Cheng, Yeye Hu, Han He, Pan Wang, Chengzhu Zhu
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The dynamic competition mechanism between the topologically close-packed and BCC structures during crystallization of undercooled zirconium Chem. Phys. (IF 2.3) Pub Date : 2024-02-22 Yunfei Mo, Zean Tian, Lili Zhou, Yongchao Liang, Kejun Dong, Xiefu Zhang, Haitao Zhang, Ping Peng, Rangsu Liu
The crystallization of undercooled liquid zirconium (Zr) during isothermal relaxation was investigated by molecular dynamics simulation. In particular, the dynamic competition mechanism between the topologically close–packed (TCP) and body–centered cubic (BCC) structures during crystallization was deeply studied using the atomic energy, the pair distribution function and the largest standard cluster
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Performance of Schottky diode of structured FTO/TiO2/Al employing hydrogen fluoride treated TiO2: Qualitative and quantitative analysis Chem. Phys. (IF 2.3) Pub Date : 2024-02-21 Ramjan Sk, Animesh Biswas, Animesh Layek, Partha Pratim Ray
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Revealing the interfacial and interior effects on transport behaviors of fluids through ultra-thin covalent organic framework nanosheets Chem. Phys. (IF 2.3) Pub Date : 2024-02-18 Yang Song, Chaoquan Hu, Chang Li
Covalent organic frameworks (COFs) have received considerable attention in nanofiltration due to their tunable structures. While reducing the thickness to decrease the transport resistance at a nanometer scale, some factors would significantly reduce the desalination performance of COFs. Herein, the transport behavior as a function of layer number was investigated for TpPa-(OMe) COFs with nonequilibrium
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Research of kinetics and thermodynamics of reaction related to NH3/DME mixed combustion Chem. Phys. (IF 2.3) Pub Date : 2024-02-18 Wenhan Zhang, Hongjing Yu, Li Yao
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Pressure-induce structural changes of 1,1-diamino-2-nitro-2-(1-amino-1H-tetrazol-5-yl) ethene: An insensitive FOX-7-like energetic materials Chem. Phys. (IF 2.3) Pub Date : 2024-02-18 Wenpeng Wang, Dandan Li, Qijun Liu, Zhengtang Liu
We have conducted ab initio calculations using density functional theory to investigate the structural, vibrational, and mechanical properties of 1,1-diamino-2-nitro-2-(1-amino-1H-tetrazol-5-yl) ethene, as a promising high-performance explosive. The effect of high pressures, up to 50 GPa, on the structure shows that there exists a possible pressure-induced structural transition around 21 GPa. The pressure-dependent
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Single-layer and bilayer In2SeO2: Direct bandgap and reduced exciton binding from first-principles calculation Chem. Phys. (IF 2.3) Pub Date : 2024-02-17 Wen-Hao Song, Le-Jun Wang, Yu-Fang Yan, Hui Xie, Zhi Long, Jie Cheng, Zheng-Quan Hu, Xing-Ming Liu, Xing Zou, Yu-Ming Feng, Li-Li Liu, Xiang-Kai Deng, Chun-Ming Yang, Lei Hu
Two-dimensional semiconductors having direct bandgaps and weak exciton binding are necessary for highly integrated optoelectronic devices. Herein, single-layer (SL) and bilayer (AA and AB) InSeO are proposed for the first time and studied using first-principles calculations. Both SL and bilayer InSeO are of experimental feasibility for good stability. SL and bilayer AB InSeO show moderate direct bandgaps
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Alpha-substituent effect on the photodeprotection of 4,5-dimethoxy-2-nitrobenzyl acetate Chem. Phys. (IF 2.3) Pub Date : 2024-02-16 Sena Hashimoto, Izumi Iwakura, Yuta Aoki, Atsushi Yabushita, Naomichi Okamura, Noriko Chikaraishi Kasuga, Kazuo Yamaguchi
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Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction Chem. Phys. (IF 2.3) Pub Date : 2024-02-08 Xiaokang Ding, Ziliang Xiang, Qingling Li, Yongfa Zhu
In this study, the kinetics of hydrogen abstraction reaction H + HCF → H + CF are studied using both tunneling-corrected transition state and quasi-classical trajectory methods on a newly developed global potential energy surface (PES). The PES is constructed by fitting 31 968 points at the level of UCCSD(T)-F12a/aug-cc-pVTZ using the permutation invariant polynomial-neural network method. The thermal
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Compilation and deciphering MoS2’s physical properties: Accurate benchmark DFT simulations and assessment of advanced quantum methods Chem. Phys. (IF 2.3) Pub Date : 2024-02-08 Najeh Rekik, Ibrahim Isah, Norah A.M. Alsaif, Muath Alkadi, Shehu Aminu Yamusa, Ibtihal M. Alsalamah, Amiruddin Shaari, G. Lakshminarayana, Saed Salman, Razif Razali, A. Wahab M.A. Hussein, Umer Farooq, Hira Affan
The effect of the cumulant approximations and commonly electronic structure methods predominantly devoted to studying material properties at the atomic and molecular levels is examined in the case of bulk MoS. The analysis is performed for the investigation of the lattice parameter constants and electronic properties of bulk MoS compounds using various Density-functional theory (DFT) calculation methods
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Field-free orientation of 7LiH steered by a few-cycle nonlinearly chirped pulse Chem. Phys. (IF 2.3) Pub Date : 2024-02-07 Junfei Qin, Qingqing Jia, Yin Huang, Shuo Chai, Jie Yu
We demonstrate theoretically that an efficient field-free molecular orientation of LiH molecule steered by a few-cycle nonlinearly chirped laser pulse with frequency in the terahertz regime can be achieved. The frequency modulation parameter plays an important role in the molecular orientation, the maximum molecular orientation is and the orientation duration is 150 fs when . In the range of electric-field
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Photocathode and optical properties of two types tetragonal siligraphene (t-Si3C5) Chem. Phys. (IF 2.3) Pub Date : 2024-02-07 K. Ribag, M. Houmad, A. Benyoussef, A. El Kenz
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How much does thermal nonequilibrium influence the overall atomic recombination during de-excitation? Chem. Phys. (IF 2.3) Pub Date : 2024-02-06 Sangdi Gu, Jiaao Hao, Chih-Yung Wen, Qizhen Hong, Qiu Wang
A parametric study is carried out via state-to-state constant-volume heat bath simulations for binary mixtures of / and / to identify nonequilibrium de-excitation conditions where the overall atomic recombination is influenced by thermal nonequilibrium and where it is not. The most important parameter is found to be the translational temperature at which the de-excitation occurs. A low translational
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Electronic properties of carbon nanostructures based on bipartite nanocage units Chem. Phys. (IF 2.3) Pub Date : 2024-02-05 Fábio Nascimento de Sousa, Divino Eliaquino Araújo Rodrigues, Fabrício Morais de Vasconcelos, Vincent Meunier, Eduardo Costa Girão
Utilizing first-principles simulations, we study the electronic characteristics of a series of carbon nanocages exhibiting bipartite atomic configurations. These nanocages are constructed exclusively through the assembly of hexagonal and tetragonal rings. Our analysis demonstrates the emergence of frontier states within these nanocages, showcasing distinct symmetries as governed by well-established
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R-matrix calculation of electron collisions with the ICl molecule Chem. Phys. (IF 2.3) Pub Date : 2024-02-02 Jasmeet Singh, Jonathan Tennyson, Gagandeep Longiany, Smita Korpal
Interhalogen compounds such as iodine chloride play a crucial role in the earth’s atmosphere. The R-matrix method is used to perform electron collision calculations for ICl with different scattering models. The results are presented for static exchange (SE), static exchange plus polarization (SEP) and 12-state close-coupling (CC) model up to 10 eV including virtual orbitals. A bound state for ICl is
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Xenon condensation in a harmonic confinement Chem. Phys. (IF 2.3) Pub Date : 2024-02-02 A.V. Nazarkin, T.V. Shtelmakh
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Ratio dependent of the reaction products of core–shell Al@SiO2 nanothermite Chem. Phys. (IF 2.3) Pub Date : 2024-02-02 Jinping Zhang, Yuan Guo, Hui Fu, Jingpei Xie, Yu Jia
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Examination of saturation coverage of anisotropic particles with three distinctive orientations Chem. Phys. (IF 2.3) Pub Date : 2024-02-01 Aref Abbasi Moud
We used a time-dependent packing approach called random sequential adsorption (RSA) to fill a 2-D continuum space with rectangles without overlap; thereafter, we used our newly adopted strategy to attain strictly saturated condition of packing. The rectangles utilised in this study were oriented in two or three randomly selected orientations (0, 45 and 90 degrees), and the study was centered on the
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Recent advances on phenoxazine-based hole transporting molecules for perovskite solar cells Chem. Phys. (IF 2.3) Pub Date : 2024-02-01 Frédéric Dumur
SpiroOMeTAD is a well-recognized hole-transport materials for perovskite solar cells (PSCs). Besides, due to a complex synthesis, this compound is costly and alternatives to this structure are thus actively researched. With aim at developing low-cost hole-transport materials while maintaining an excellent hole-transport ability, phenoxazine has been identified as an appealing candidate. In this review