Работы, на которые ссылается эта работа

Работ: 45

Работа: Branched [4]Phenylene molecular unit for adsorption, removal, and selective sensing of toxic and volatile gases: Insights from DFT and TD-DFT analyses

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
Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives
Frank Weinhold
Статья2012Цитирований: 7
ABI
Adsorption of melphalan anticancer drug on C24, B12N12, B12C6N6, B6C12N12 and B6C6N12 nanocages: A comparative DFT study
Christian A. Celaya, Luis Felipe Hernández‐Ayala, Fernando Buendía +2
Статья2021Цитирований: 6
ABI
Investigating the adsorption, electronic properties, and gas-sensing responses of NH3 on the B3S monolayer
Mohamed J. Saadh, Sura Mohammad Mohealdeen, Nelly Esther Flores Tapia +5
Статья2023Цитирований: 6
ABI
The B3S monolayer as a two-dimensional material for seeing of HCHO molecules as environmental and water pollutants
Yuan Li, Yu Fang, Weiqing Ning +6
Статья2024Цитирований: 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
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
RETRACTED: Therapeutic Potential of B 12 N 12 -X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials
Kelechi Chukwuemeka, Hitler Louis, Innocent Benjamin +4
Статья2023Цитирований: 4
ABI
Beryllium oxide nano-cage as sorbent and sensor for formaldehyde gas: DFT-D3 calculations
H.M. Badran, Kh.M. Eid, H.O. Al-Nadary +1
Статья2023Цитирований: 4
ABI
Synthesis and structural characterization of nano‐sized metal complexes of 3‐(1‐methyl‐4‐hydroxy‐2‐oxo‐1,2‐dihydroquinolin‐3‐yl)‐2‐nitro‐3‐oxopropanoic acid. XRD, thermal, 3D modeling, and antitumor activity studies
Mosad A. El‐ghamry, Hoda F. El‐Shafiy
Статья2021Цитирований: 4
ABI
Interpretations and DFT Calculations for Polypropylene/Cupper Oxide Nanosphere
Mohamed G. El‐Desouky, M. Abd El–Wahab, A.A. El-Bindary +97
Статья2021Цитирований: 3
ABI
Thermal [3+2] cycloaddition reactions as most universal way for the effective preparation of five-membered nitrogen containing heterocycles
Jowita Kras, Mikołaj Sadowski, Karolina Zawadzińska +4
Статья2023Цитирований: 3
ABI
Impact of air pollution on the burden of chronic respiratory diseases in China: time for urgent action
Wei‐jie Guan, Xueyan Zheng, Kian Fan Chung +1
Обзорная статья2016Цитирований: 2
ABI
Air pollutants and early origins of respiratory diseases
Dasom Kim, Zi Chen, Linfu Zhou +1
Статья2018Цитирований: 2
ABI
Chalcogenides encapsulated Pt-doped carbon quantum dot (Pt@CQD) as a carrier for the controlled release of lapachone: Outlook from theoretical calculations
Gideon A. Okon, Daniel G. Malu, Hewa Y. Abdullah +5
Статья2024Цитирований: 2
ABI
Transition metals tailoring of phosphorus-doped gallium nitride nanotubes as sensors for N-butenyl homoserine lactone (BHL): A computational study
Bassey O. Ekpong, Hewa Y. Abdullah, Emmanuel Emmanuel +2
Статья2024Цитирований: 2
ABI
Graphene and graphene oxide for bio-sensing: General properties and the effects of graphene ripples
Gulsah Yildiz, Majbritt Bolton‐Warberg, Firas Awaja
Обзорная статья2021Цитирований: 2
ABI
Amino-Functionalized Ti3C2 MXene Quantum Dots as Photoluminescent Sensors for Diagnosing Histidine in Human Serum
Fanrong Ai, Chaojun Fu, Guojun Cheng +4
Статья2021Цитирований: 2
ABI
Adsorption behavior and sensing properties of toxic gas molecules onto PtnBe (n = 5, 7, 10) clusters: A DFT benchmark study
Sadegh Kaviani, Irina Piyanzina, Oleg V. Nedopekin +1
Статья2022Цитирований: 2
ABI
Adsorption of proteinogenic amino acid on Al‐ and C‐doped boron nitride nanotube (BNNT)
Mohsen Doust Mohammadi, Hewa Y. Abdullah, Hitler Louis +2
Статья2023Цитирований: 2
ABI
Intertwining Density Functional Theory and Experiments in the Investigation of Gas Sensing Mechanisms: A Review
Paulina Powroźnik, Maciej Krzywiecki
Обзорная статья2025Цитирований: 2
ABI
Без названия
ДругоеЦитирований: 1
ABI

Работы, на которые ссылается эта работа

Multiwfn: A multifunctional wavefunction analyzer

VMD: Visual molecular dynamics

Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives

Adsorption of melphalan anticancer drug on C24, B12N12, B12C6N6, B6C12N12 and B6C6N12 nanocages: A comparative DFT study

Investigating the adsorption, electronic properties, and gas-sensing responses of NH3 on the B3S monolayer

The B3S monolayer as a two-dimensional material for seeing of HCHO molecules as environmental and water pollutants

Noncovalent Interactions in Crystalline Picolinic Acid N-Oxide: Insights from Experimental and Theoretical Charge Density Analysis

Effective Molecular Descriptors for Chemical Accuracy at DFT Cost: Fragmentation, Error-Cancellation, and Machine Learning

A machine learning scheme for the catalytic activity of alloys with intrinsic descriptors

Computational Studies of Poly(vinylidene fluoride)—Single Wall Carbon Nanotube Systems

RETRACTED: Therapeutic Potential of B <sub>12</sub> N <sub>12</sub> -X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials

Beryllium oxide nano-cage as sorbent and sensor for formaldehyde gas: DFT-D3 calculations

Synthesis and structural characterization of nano‐sized metal complexes of 3‐(1‐methyl‐4‐hydroxy‐2‐oxo‐1,2‐dihydroquinolin‐3‐yl)‐2‐nitro‐3‐oxopropanoic acid. XRD, thermal, 3D modeling, and antitumor activity studies

Interpretations and DFT Calculations for Polypropylene/Cupper Oxide Nanosphere

Thermal [3+2] cycloaddition reactions as most universal way for the effective preparation of five-membered nitrogen containing heterocycles

Impact of air pollution on the burden of chronic respiratory diseases in China: time for urgent action

Air pollutants and early origins of respiratory diseases

Chalcogenides encapsulated Pt-doped carbon quantum dot (Pt@CQD) as a carrier for the controlled release of lapachone: Outlook from theoretical calculations

Transition metals tailoring of phosphorus-doped gallium nitride nanotubes as sensors for N-butenyl homoserine lactone (BHL): A computational study

Graphene and graphene oxide for bio-sensing: General properties and the effects of graphene ripples

Amino-Functionalized Ti<sub>3</sub>C<sub>2</sub> MXene Quantum Dots as Photoluminescent Sensors for Diagnosing Histidine in Human Serum

Adsorption behavior and sensing properties of toxic gas molecules onto PtnBe (n = 5, 7, 10) clusters: A DFT benchmark study

Adsorption of proteinogenic amino acid on Al‐ and C‐doped boron nitride nanotube (BNNT)

Intertwining Density Functional Theory and Experiments in the Investigation of Gas Sensing Mechanisms: A Review

Без названия