相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Hydrogen sulfide gas sensor using osmium doped graphene nanoribbon: An insights from DFT study
R. Deji et al.
MATERIALS LETTERS (2022)
The sensing mechanism of HCHO gas sensor based on transition metal doped graphene: Insights from DFT study
Yuanchao Li et al.
SENSORS AND ACTUATORS A-PHYSICAL (2022)
Polyaniline-based gas sensors: DFT study on the effect of side groups
Gabriel P. Oliveira et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2022)
Investigation of the adsorption properties of gemcitabine anticancer drug with metal-doped boron nitride fullerenes as a drug-delivery carrier: a DFT study
Shamsa Bibi et al.
RSC ADVANCES (2022)
A DFT study of adsorption properties of SO2, SOF2, and SO2F2 on ZnO/CuO doped graphene
Pan Xu et al.
DIAMOND AND RELATED MATERIALS (2022)
Synthesis, characterization, DFT studies, and molecular modeling of 2-(-(2-hydroxy-5-methoxyphenyl)-methylidene)-amino) nicotinic acid against some selected bacterial receptors
Izuagbe G. Osigbemhe et al.
JOURNAL OF THE IRANIAN CHEMICAL SOCIETY (2022)
Intercalation of metal-aluminum layered double hydroxides with anionic surfactants: Experimental and density functional theory studies
Emem David et al.
AIP ADVANCES (2022)
Meta-Hybrid Density Functional Theory Prediction of the Reactivity, Stability, and IGM of Azepane, Oxepane, Thiepane, and Halogenated Cycloheptane
Tomsmith O. Unimuke et al.
ACS OMEGA (2022)
Al2O3/ZnO Heterostructure-Based Sensors for Volatile Organic Compounds in Safety Applications
Oleg Lupan et al.
ACS APPLIED MATERIALS & INTERFACES (2022)
NO adsorption on the Os, Ir, and Pt embedded tri-s-triazine based graphitic carbon nitride: A DFT study
Deepak Kumar Gorai et al.
APPLIED SURFACE SCIENCE (2022)
Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation
Jamelah S. Al-Otaibi et al.
JOURNAL OF MOLECULAR MODELING (2022)
2D boron nitride material as a sensor for H2SiCl2
Mohsen Doust Mohammadi et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2022)
The gas-sensing mechanism of Pt3 cluster doped SnS2 monolayer for SF6 decomposition: A DFT study
Jianxing Chen et al.
APPLIED SURFACE SCIENCE (2022)
Isolation, characterization, molecular electronic structure investigation, and in-silico modeling of the anti-inflammatory potency of trihydroxystilbene
Hitler Louis et al.
JOURNAL OF MOLECULAR STRUCTURE (2022)
Spectroscopic (UV-vis, FT-IR, FT-Raman, and NMR) analysis, structural benchmarking, molecular properties, and the in-silico cerebral anti-ischemic activity of 2-amino-6-ethoxybenzothiazole
Wilfred Emori et al.
JOURNAL OF MOLECULAR STRUCTURE (2022)
Effect of disorder on density of states and conductivity in higher-order Van Hove singularities in two-dimensional bands
Anirudh Chandrasekaran et al.
PHYSICAL REVIEW B (2022)
Adsorption of 1-chloro-1,2,2,2-tetrafluoroethane on pristine, Al, Ga-doped boron nitride nanotubes: a study involving PBC-DFT, NBO analysis, and QTAIM
Mohsen Doust Mohammadi et al.
CANADIAN JOURNAL OF CHEMISTRY (2021)
Anticorrosion and dispersive adsorption studies of natural andrographolide on carbon steel in acid-chloride environments
Wilfred Emori et al.
BIOELECTROCHEMISTRY (2021)
The adsorption of bromochlorodifluoromethane on pristine, Al, Ga, P, and As-doped boron nitride nanotubes: A study involving PBC-DFT, NBO analysis, and QTAIM
Mohsen Doust Mohammadi et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)
DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19
Olfa Noureddine et al.
JOURNAL OF KING SAUD UNIVERSITY SCIENCE (2021)
Al-Doped MoSe2 Monolayer as a Promising Biosensor for Exhaled Breath Analysis: A DFT Study
Tun Liu et al.
ACS OMEGA (2021)
Vinyl chloride adsorption onto the surface of pristine, Al-, and Ga-doped boron nitride nanotube: A DFT study
Mohsen Doust Mohammadi et al.
SOLID STATE COMMUNICATIONS (2021)
Theoretical investigation of X12O12 (X = Be, Mg, and Ca) in sensing CH2N2: A DFT study
Mohsen Doust Mohammadi et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)
Electronic structure investigation of the stability, reactivity, NBO analysis, thermodynamics, and the nature of the interactions in methyl-substituted imidazolium-based ionic liquids
John A. Agwupuye et al.
JOURNAL OF MOLECULAR LIQUIDS (2021)
A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox
Sadegh Kaviani et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)
Ophthalmic Sensors and Drug Delivery
Antonysamy Dennyson Savariraj et al.
ACS SENSORS (2021)
A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials
Shahid Hussain et al.
ACS OMEGA (2021)
DFT studies on the interactions of pristine, Al and Ga-doped boron nitride nanosheets with CH3X (X=F, Cl and Br)
Ebrahim Nemati-Kande et al.
JOURNAL OF MOLECULAR STRUCTURE (2020)
Adsorption of sarin and chlorosarin onto the Al12N12 and Al12P12 nanoclusters: DFT and TDDFT calculations
Sima Sedighi et al.
SURFACE AND INTERFACE ANALYSIS (2020)
The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study
Mohsen Doust Mohammadi et al.
JOURNAL OF MOLECULAR MODELING (2020)
The adsorption of chlorofluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study
Mohsen Doust Mohammadi et al.
MOLECULAR SIMULATION (2020)
Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM study
Mohsen Doust Mohammadi et al.
THEORETICAL CHEMISTRY ACCOUNTS (2020)
Synthesis, crystal structure, hirshfeld surface analysis, DFT calculations, anti-diabetic activity and molecular docking studies of (E)-N′-(5-bromo-2-hydroxybenzylidene) isonicotinohydrazide
Khalid Karrouchi et al.
JOURNAL OF MOLECULAR STRUCTURE (2020)
Computational Study on Interactions between CO2 and (TiO2)n Clusters Specific Sites
Hitler Louis et al.
CHINESE JOURNAL OF CHEMICAL PHYSICS (2019)
Electronic and Work Function-Based Sensors for Acetylsalicylic Acid Based on the AlN and BN Nanoclusters: DFT Studies
Robabeh Moghadami et al.
JOURNAL OF CLUSTER SCIENCE (2019)
A Comparative Computational Investigation of Phosgene Adsorption on (XY)12 (X=Al, B and Y=N, P) Nanoclusters: DFT Investigations
Rahman Padash et al.
JOURNAL OF CLUSTER SCIENCE (2019)
Is it possible to use X 12 Y 12 (X = Al, B, and Y = N, P) nanocages for drug-delivery systems? A DFT study on the adsorption property of 4-aminopyridine drug
R. Padash et al.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2018)
Phosphides or nitrides for better NLO properties? A detailed comparative study of alkali metal doped nano-cages
Maria et al.
MATERIALS RESEARCH BULLETIN (2017)
Theoretical study on the phenylpropanolamine drug interaction with the pristine, Si and Al doped [60] fullerenes
Morteza Moradi et al.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2017)
Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density
Corentin Lefebvre et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Emerging Frontiers in Drug Delivery
Mark W. Tibbitt et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Sensing properties of BN nanotube toward carcinogenic 4-chloroaniline: A computational study
Majid Eslami et al.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2016)
Ab initio Calculation of the Electronic Structure of the Strontium Hydride Ion (SrH+)
Hela Habli et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
High-capacity hydrogen storage in Li-decorated (AlN)n (n=12, 24, 36) nanocages
Guangzhao Wang et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2014)
Theoretical investigation of the relative stability of Na+Hen (n=2-24) clusters: Many-body versus delocalization effects
Noureddine Issaoui et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Carboplatin: molecular mechanisms of action associated with chemoresistance
Graziele Fonseca de Sousa et al.
BRAZILIAN JOURNAL OF PHARMACEUTICAL SCIENCES (2014)
One and Two-Electron Investigation of Electronic Structure for Ba+Xe and BaXe van der Waals Molecules in a Pseudopotential Approach
Kawther Abdessalem et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Effects of Al Doping and Double-Antisite Defect on the Adsorption of HCN on a BC2N Nanotube: Density Functional Theory Studies
Ali Ahmadi Peyghan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
Dielectric Interpretation of Specificity of Ion Pairing in Water
Mikael Lund et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Potential of AlN Nanostructures as Hydrogen Storage Materials
Qian Wang et al.
ACS NANO (2009)
cclib: A library for package-independent computational chemistry algorithms
Noel M. O'Boyle et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Mechanisms of resistance to cisplatin and carboplatin
David J. Stewart
CRITICAL REVIEWS IN ONCOLOGY HEMATOLOGY (2007)
Ab initio absorption spectra of Aln (n=2-13) clusters -: art. no. 035428
MD Deshpande et al.
PHYSICAL REVIEW B (2003)
A density functional study of small (AlN)x clusters:: structures, energies, and frequencies
C Chang et al.
CHEMICAL PHYSICS (2001)