Работы, на которые ссылается эта работа

Работ: 48

Работа: Selective detection of atmospheric pollutant gases on a B2C3N nanosheet: A comprehensive DFT, electronic structure, and topological analysis of adsorption mechanisms

Multiwfn: A multifunctional wavefunction analyzer
Tian Lu, Feiwu Chen
Статья2011Цитирований: 110
ABI
VMD: Visual molecular dynamics
William Humphrey, Andrew Dalke, Klaus Schulten
Статья1996Цитирований: 77
ABI
Ultrasensitive optoelectronic biosensor arrays based on twisted bilayer graphene superlattice
Bowen Du, Xilin Tian, Zhi Chen +9
Статья2025Цитирований: 8
ABI
Determination of Mn Valence States in Nanocatalysts During Sustainable Syngas Conversion
Zhiping Li, Duohua Liao, Guo Tian +8
Статья2025Цитирований: 7
ABI
Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives
Frank Weinhold
Статья2012Цитирований: 7
ABI
A Review of Removal of Pollutants from Water/Wastewater Using Different Types of Nanomaterials
Muhammad Tahir Amin, A. A. Alazba, Umair Manzoor
Обзорная статья2014Цитирований: 6
ABI
Noncovalent Interactions in Crystalline Picolinic Acid N-Oxide: Insights from Experimental and Theoretical Charge Density Analysis
Anastasia V. Shishkina, Vladimir Zhurov, A.I. Stash +3
Статья2013Цитирований: 6
ABI
A cost-effective and sensitive voltammetric sensor for determination of baicalein in herbal medicine based on shuttle-shape α-Fe2O3 nanoparticle decorated multi-walled carbon nanotubes
Jingtao Wu, Xiaodong Yue, Tianyu Wang +3
Статья2025Цитирований: 6
ABI
Effective Molecular Descriptors for Chemical Accuracy at DFT Cost: Fragmentation, Error-Cancellation, and Machine Learning
Eric M. Collins, Krishnan Raghavachari
Статья2020Цитирований: 5
ABI
A machine learning scheme for the catalytic activity of alloys with intrinsic descriptors
Ze Yang, Wang Gao, Qing Jiang
Статья2020Цитирований: 5
ABI
Computational Studies of Poly(vinylidene fluoride)—Single Wall Carbon Nanotube Systems
Martin Bohlén, Kavitha Chelakara Satyanarayana, Kim Bolton
Статья2013Цитирований: 5
ABI
DFT analysis on the removal of dimethylbenzoquinones in atmosphere and water environments: ·OH-initiated oxidation and captured by (TiO2)n clusters (n=1–6)
Feng‐Yang Bai, Shuang Ni, Yu Ren +3
Статья2019Цитирований: 4
ABI
Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations
Hyuna Kwon, Anshuman Kumar, Mauro Del Ben +1
Статья2023Цитирований: 4
ABI
A DFT/TD-DFT investigation of clozapine adsorption on B <sub>12</sub> Y <sub>12</sub> (Y = N, P) nanocages as vehicles for applications in schizophrenia treatment
Charly Tedjeuguim Tsapi, Stanley Numbonui Tasheh, Aymard Didier Tamafo Fouégué +4
Статья2025Цитирований: 4
ABI
Sequential construction of stable nitrogen–oxygen compounds using high-throughput quantum mechanical calculations and customized machine learning model
Chenyue Wang, Lei Zhang, Chuanyue Chen +7
Статья2025Цитирований: 3
ABI
Ultrasensitive electrochemical sensor for fenitrothion based on MIL-125 derived iron/titanium bimetallic oxides doped porous carbon composite
Jiejun Li, Lin Li, Junjie Fei +3
Статья2024Цитирований: 3
ABI
Amide-functionalized g-C3N4 nanosheet for the adsorption of arsenite (As3+): Process optimization, experimental, and density functional theory insight
Mohammad Khajavian, Sadegh Kaviani, Irina Piyanzina +3
Статья2024Цитирований: 3
ABI
Fermi level induced band edge alignment and band bending in Ag3PO4/Cu2O p-n heterojunction for proficient photocatalytic applications
Souman Pahi, Bikash Mahapatra, Abhijit Behera +2
Статья2023Цитирований: 3
ABI
Comparative study of the micro-mechanism of functional group selection at TMD-MXene interfaces: WSe2-Ti3C2Tx heterostructures via functional group substitution from group IV, V, VI, and VII as the prototype
Zhixin Hou, Jieshi Chen, Yi Zheng +3
Статья2025Цитирований: 3
ABI
A synergistic interfacial engineering of NH2-MIL-125(Ti)/Ti3C2Tx heterojunction for sensing methyl parathion
Huijun Guo, Huijun Guo, Xu Fan +6
Статья2026Цитирований: 3
ABI
Theoretical investigation of the adsorption behaviors of fluorouracil as an anticancer drug on pristine and B-, Al-, Ga-doped C36 nanotube
Mustafa Kurban, İskender Muz
Статья2020Цитирований: 2
ABI
The potential of increasing man-made air pollution to reduce rainfall over southern West Africa
Gregor Pante, Peter Knippertz, Andreas H. Fink +1
Статья2021Цитирований: 2
ABI
Comparison of Molecular Geometry Optimization Methods Based on Molecular Descriptors
Donatella Bálint, Lorentz Jäntschi
Статья2021Цитирований: 2
ABI
Health effects of air pollutant mixtures (volatile organic compounds, particulate matter, sulfur and nitrogen oxides) – a review of the literature
Emese Fazakas, Iulia A. Neamtiu, Eugen Gurzău
Обзорная статья2023Цитирований: 2
ABI
The use of global and local reactivity descriptors of conceptual DFT to describe toxicity of benzoic acid derivatives
Cinthia Ramírez-Martínez, Luis Ángel Zárate-Hernández, Rosa L. Camacho-Mendoza +3
Статья2023Цитирований: 2
ABI