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Research Article

Article
Computational study on the electronic states of tungsten nitride molecule
Lidan Xiao, Yun Yang, Wenli Zou & Bing Yan
Published online: 06 Jun 2024
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Research Article

Article
Derivation of Morse potential
Amir Mirzanejad & Sergey A. Varganov
Published online: 05 Jun 2024
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Research Article

Article
Relativistic energy spectra of diatomic molecules through the solutions of general conformable fractional (GCF) Klein-Gordon equation for Hulthen potential with position-dependent mass (PDM) and the thermodynamic properties
Luthfiya Kurnia Permatahati, A. Suparmi, A. Fuad & C. Cari
Published online: 03 Jun 2024
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Festschrift in Honour of Prof. Attila G. Császár

Article
High-resolution FTIR spectroscopy and analysis of the Ka = 0 ← 1 subbands of the fundamentals ν3 and ν6 of the dimer (HF)2
H. Hollenstein, M. Hippler, G. Seyfang & M. Quack
Published online: 03 Jun 2024
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Open Access

Research Article

Article
Dibridged, monobridged, Y-shaped and linear structures of A2H2 molecules, with A = H, Li, Be, B, C, N, O and F. From acetylene to vinylidene
Friedrich Grein
Published online: 03 Jun 2024
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Research Article

Article
Theoretical study of [3 + 3] annulation reaction of bromoenal with β-tetralone catalysed by N-heterocyclic carbene
Zhiyi Song, Zhiqiang Zhang & Yan Li
Published online: 03 Jun 2024
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Research Article

Article
The isoniazid drug adsorption on the boron carbide graphene-like monolayer: insights from simulation in the field of medicine
Mohamed J. Saadh, Mandeep Kaur, Rohit Sharma, Muna Al-Razgan, Emad Mahrous Awwad, Ghufran Lutfi Ismaeel, Saeb Jasim Al-Shuwaili, Hadi Hussein Abbas, Ali Saeed Owayez Khawaf Aljaberi, Hamza Fadhel Hamzah & Merwa Alhadrawi
Published online: 29 May 2024
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Rull-Abascal Special Issue for Statistical Physics in Spain (by invitation only)

Article
On a conjecture concerning the Fisher–Widom line and the line of vanishing excess isothermal compressibility in simple fluids
Ana M. Montero, Álvaro Rodríguez-Rivas, Santos B. Yuste, Andrés Santos & Mariano López de Haro
Published online: 27 May 2024
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Ciccotti Special Issue (by invitation only)

Article
The Kramers turnover in terms of a macro-state projection on phase space
Luca Donati, Christof Schütte & Marcus Weber
Published online: 25 May 2024
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Open Access

Research Article

Article
A data-driven exploration of the complexity of the phosphorus-centered pnictogen bonds
Fang Liu, Haiyan Wang & Likai Du
Published online: 24 May 2024
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Research Article

Article
Influence of high pressure on the mechanical and electronic properties of T-C9 carbon allotrope based on first-principles studies
P. Arjun, V. Nagarajan & R. Chandiramouli
Published online: 23 May 2024
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Research Article

Article
Photophysical and antitubercular studies on newly synthesised structurally architectured sulphonamide
Pampapathi Shekharagouda, G. P. Mamatha, G. Nagaraju, Chethan Krishnamurthy, Vinodkumar P. Sajjan, Bandar Ali Al-Asbahi, Naif Mohammed Al-Hada, Babu Giriya Gowda & Lohit Naik
Published online: 23 May 2024
  • 23 Views
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Research Article

Article
Alkaline earth metal substitutional doped C20: a density functional study
Bukunmi Sunday Olatinwo, Chunmei Tang, Yuanyuan Wang & Xiaofeng Zhou
Published online: 23 May 2024
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Research Article

Article
Iridium(Ir) decorated silicon Carbide (SiC) nanosheet as a promising sensitive material for detection of γ-Hydroxybutyric acid drug based on the DFT approach
Mohamed J. Saadh, Yathrib Ajaj, Mohammed Ahmed Mustafa, Nada Othman Kattab, Sameh M. Osman, Hijaz Ahmad, Salim B. Alsaadi, Ahmed Read Al-Tameemi & Ahmed Elawady
Published online: 23 May 2024
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Rull-Abascal Special Issue for Statistical Physics in Spain (by invitation only)

Article
A simple model for density anomaly and excess thermodynamic properties of alcohol-like in water-like mixture
Leandro B. Krott & Marcia C. Barbosa
Published online: 21 May 2024
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Rull-Abascal Special Issue for Statistical Physics in Spain (by invitation only)

Article
Liquid-liquid transition in a simple model fluid with competitive interactions
J. Largo & J. R. Solana
Published online: 21 May 2024
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Festschrift in Honour of Prof. Attila G. Császár

Article
Accuracy of projected atomic virtual orbital space in embedding applications
Ádám B. Szirmai, Bónis Barcza, Attila Tajti & Péter G. Szalay
Published online: 21 May 2024
  • 22 Views
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Research Article

Article
A theoretical study on behaviours of H2 on Fe(100) surface under environmental pressure and temperature
Min Li, Jinkai Wang, Hao Wang & Yingqi Du
Published online: 20 May 2024
  • 22 Views
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Research Article

Article
Coulomb effect on elastic electron scattering by hydrogen atom and hydrogen-like ions in their metastable 2s state in the 511–770 KeV energy range
M. Abaragh, E. Hrour, S. El Handi & B. Manaut
Published online: 20 May 2024
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Research Article

Article
Structural evolution and electronic properties of the La-doped germanium clusters
Ai-Qing Li, Hui-Fang Li, Zhou-Yang Li, Lan-Xin Qin, Xun-Jie Mei, Jia-Ming Zhang, Yong-Hang Zhang, Hao Zheng, Kai-Le Jiang, Wen-Hai Wu, Ai-Qian Li & Huai-Qian Wang
Published online: 20 May 2024
  • 86 Views
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Research Article

Article
Theoretical study of the hydrolysis mechanism of β-lactam antibiotics catalysed by a Zn(II) dinuclear biomimetic organometallic complex
Juan E. Zurita, José R. Mora, Felix Martinez-Rios, Stephen J. Barigye & Patricio J. Espinoza-Montero
Published online: 20 May 2024
  • 35 Views
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Rull-Abascal Special Issue for Statistical Physics in Spain (by invitation only)

Article
Elasticity of bilayer lipid membranes from their density correlation function
Enrique Chacón, Fernando Bresme & Pedro Tarazona
Published online: 15 May 2024
  • 189 Views
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Open Access

Research Article

Article
Efficient transfer of population between rotational levels in deuterated ammonia using THz transitions
S. Herbers, P. A. Sustar, S. E. J. Kuijpers, C. Sparling & S. Y. T. van de Meerakker
Published online: 14 May 2024
  • 153 Views
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Open Access

Research Article

Article
2,4-dichloro-6-(1,4,5-triphenyl-1H-imidazol-2-yl) phenol: synthesis, DFT analysis, Molecular docking, molecular dynamics, ADMET properties against COVID-19 main protease (Mpro: 6WCF/6Y84/6LU7)
S. Sonadevi, D. Rajaraman, M. Saritha, Peter Solo & L. Athishu Anthony
Published online: 13 May 2024
  • 51 Views
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Statistical Physics in Mexico Special Issue (by invitation only)

Article
Thermodynamic and transport properties of triangular-well fluids from molecular dynamics
Víctor M. Trejos, Erick A. Robles-Ruiz & Alexis Torres-Carbajal
Published online: 13 May 2024
  • 68 Views
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Statistical Physics in Mexico Special Issue (by invitation only)

Article
The glass transition as a boundary layer problem of the energy landscape kinetic master equations and its relationship with quantum path integrals
Gerardo G. Naumis
Published online: 09 May 2024
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Research Article

Article
Investigating the effects of temperature on thermal and mechanical properties of polyurethane/polycaprolactone/graphene oxide nanocomposites: focusing on creating a smart polymer nanocomposite via molecular dynamics method
Shengmin Peng, Yuancheng Geng, Z. Li, Shapour Fadaei Heydari & Mohamad Shahgholi
Published online: 08 May 2024
  • 33 Views
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Research Article

Article
Phase behaviour and thermodynamics of triton X-100 + metformin hydrochloride mixture: influences of several polyols and polymer media
Sharmin Akhter Maya, Javed Masood Khan, Md. Rafikul Islam, Md Anamul Haque Shumon, Manoj Kumar Banjare, Shahed Rana & Md. Anamul Hoque
Published online: 07 May 2024
  • 29 Views
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Research Article

Article
Investigating stress-induced effects on the multifaceted properties of cubic NaTaO3 perovskite oxide: prospects for advanced applications
M. Sana Ullah Sahar, Syed Mansoor Ali, Muhammad Riaz, M. Ijaz Khan & Muhammad Khalid
Published online: 07 May 2024
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Research Article

Article
Effect of metal doping (M = Sc, V, Ti, Fe and Mn) on the sensing performance of the Si12C12 nanocage towards the penicillamine drug molecule: a DFT study
Meryem Derdare, Nedjoua Cheguib, Abdel-Ghani Boudjahem & Ali Benayahoum
Published online: 06 May 2024
  • 14 Views
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Research Article

Article
Mixed, quantum-classical description of electron density transfer in the collision process
Paweł Wojda, Marta Łabuda & Sergey Kshevetskii
Published online: 02 May 2024
  • 28 Views
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Ciccotti Special Issue (by invitation only)

Article
Numerics with coordinate transforms for efficient Brownian dynamics simulations
Dominic Phillips, Benedict Leimkuhler & Charles Matthews
Published online: 02 May 2024
  • 136 Views
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Open Access

Festschrift in Honour of Prof. Attila G. Császár

Article
Cryogenic gastronomy at The Restaurant at the End of the Universe – exploring interstellar serine synthesis from α-glycyl radical and other ingredients
Anita Schneiker & György Tarczay
Published online: 02 May 2024
  • 35 Views
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Free Energy Simulations

Article
Double half Heusler (DHH) alloys with a high absorption coefficient shed light on the optoelectronic, thermoelectric, and structural, properties of X4Fe2Hf4Pt2 (X =  Bi, Sb), derived from DFT data analysis
K. Bouhadjer, M. Boudjelal, M. Matougui, M. Batouche, S. Bentata, R. Khenata, W. K. Ahmed & S. Bin-Omran
Published online: 02 May 2024
  • 33 Views
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Research Article

Article
Accurate neural-network-based fitting of full-dimensional N2 –Ar and N2–CH4 two-body potential energy surfaces aimed at spectral simulations
Artem A. Finenko
Published online: 30 Apr 2024
  • 55 Views
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Research Article

Article
Effects of oxygen family elements on electron-withdrawing nitryl-substituted 2-(2’-hydroxyphenyl)benzazole derivatives: a theoretical investigation
Ao Gao, Mingwei Wang, Yufu Deng, Haohua Zhang, Zhe Tang & Jinfeng Zhao
Published online: 29 Apr 2024
  • 29 Views
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Rull-Abascal Special Issue for Statistical Physics in Spain (by invitation only)

Article
Water at negative pressure: nuclear quantum effects
Carlos P. Herrero & Rafael Ramírez
Published online: 29 Apr 2024
  • 153 Views
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Open Access

Research Article

Article
Computational investigation on adsorption characteristics of aromatic amine for SiHCl3-BCl3 system
Jin Mao, Qingyu Zhang, Han Li, Liqiang Qian, Wanxi Yang, Wencai Peng, Jianshu Zhang & Jichang Liu
Published online: 27 Apr 2024
  • 10 Views
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Research Article

Article
Quantum calculation of the pressure broadening of H and K lines of Ca+ calcium ion in a gaz of ground-state He helium atoms
Ouissal Smida, Louardi Yandjah & Kamel Alioua
Published online: 27 Apr 2024
  • 27 Views
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Research Article

Article
Cluster size distributions, electronic characteristics and geometric structures of mixed cationic clusters of cesium and sulfur hexafluoride doped in helium
Bilal Rasul, Zill e Huma & Shanawer Niaz
Published online: 27 Apr 2024
  • 24 Views
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Research Article

Article
Theoretical simulation of ion transport in main-chain poly(arylene piperidinium) anion exchange membranes with crown ether groups
Kai Meng, Jie Zhang, Ruyu Li, Xin Wang, Yinghua Shen, Li Qiu & Yizheng Fu
Published online: 27 Apr 2024
  • 90 Views
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Statistical Physics in Mexico Special Issue (by invitation only)

Article
Frontal polymerisation of acrylic acid tuned by micellar aggregates in a deep eutectic solvent
Jorge Delgado, Roberto Becerra, Mario Zorrilla, Carlos Villaseñor, Arturo Vega & Irais A. Quintero-Ortega
Published online: 26 Apr 2024
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Research Article

Article
Effects of magnetic and Aharonov–Bohm flux fields on information entropy with modified Kratzer plus screened Coulomb potential for selected diatomic molecules
Cecilia N. Isonguyo, Eno E. Ituen, Ituen B. Okon, Monday E. Udoh, Akaninyene D. Antia & Akpan N. Ikot
Published online: 26 Apr 2024
  • 15 Views
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Statistical Physics in Mexico Special Issue (by invitation only)

Article
Efficient search of molecular interaction parameters for polar liquids
Javier Pozos-García, Edgar Núñez-Rojas, José Luis Quiroz-Fabián, Adriana Pérez-Espinosa & José Alejandre
Published online: 26 Apr 2024
  • 55 Views
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Rull-Abascal Special Issue for Statistical Physics in Spain (by invitation only)

Article
The role of aspect ratio and activity on how active nematic defects distribute on toroidal surfaces
Jyothishraj Nambisan, Perry W. Ellis & Alberto Fernandez-Nieves
Published online: 26 Apr 2024
  • 64 Views
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Research Article

Article
Mechanisms of carbon dioxide extracting oil at the boundary layer on shale nanopore surface: insights from molecular dynamics
Leyang Yu, Wen Tian, Zhiyang Xie, Xueqing Bi, Peiwen Xiao, Jianhui Luo, Wenjing Fang & Bing Liu
Published online: 26 Apr 2024
  • 32 Views
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Research Article

Article
Implementation of bridged copolymerisation to optimise the optical properties of porphyrin: applications in dye-sensitized solar cells
Nouake Kodji, Crevain Souop Tala Foadin, Sali Mohammadou, Fridolin Tchangnwa Nya & Geh Wilson Ejuh
Published online: 26 Apr 2024
  • 23 Views
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Special issue in honour of Piotr Piecuch (by invitation only)

Article
Boron and nitrogen cluster families analogous to carbon family: how quasi-molecule theory predicts their planarity or otherwise
A. J. C. Varandas
Published online: 25 Apr 2024
  • 170 Views
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Open Access

Research Article

Article
First-principles calculations to investigate electronic, magnetic, and optical properties at (110) and (111) surfaces of Ni adsorption on CdO
Qaiser Rafiq, Sardar Sikandar Hayat & Sikander Azam
Published online: 18 Apr 2024
  • 37 Views
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Research Article

Article
Investigating the role of transition metals of Zn, Fe and Cu and the basis of single and double-cavity defective graphenes in the regeneration of CO2 gas
Rahim Rahman-Abadi, Mohammad Haghgu, Zahra Rostami & Reza Behjatmanesh-Ardakani
Published online: 18 Apr 2024
  • 27 Views
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