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。Investigation of aluminum nitride nanocarrier for drug delivery process of Favipiravir: A DFT study
Mahmoud A. A. Ibrahim et al.
JOURNAL OF MOLECULAR LIQUIDS (2023)
Predicting adsorption behavior of Triacanthine anticancer drug with pure B12N12 nano-cage: A theoretical study
Hooriye Yahyaei et al.
JOURNAL OF THE INDIAN CHEMICAL SOCIETY (2023)
Origin of structure and stability of M@C18 (M = Cu, Ag, and Au) complexes with D9h point group
Ravinder Pooja et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2023)
Weak intermolecular interactions of cysteine on BNNT, BNAlNT and BC2NNT: a DFT investigation
Mohsen Doust Mohammadi et al.
BULLETIN OF MATERIALS SCIENCE (2022)
ZIF-8 metal-organic framework conjugated to pristine and doped B12N12 nanoclusters as a new hybrid nanomaterial for detection of amphetamine
Sadegh Kaviani et al.
INORGANIC CHEMISTRY COMMUNICATIONS (2022)
DFT Study on the Interaction of Lenalidomide Anticancer Drug on the Surface of B12N12 Nanocluster
Shamsa Sharifi et al.
LETTERS IN ORGANIC CHEMISTRY (2022)
Adsorption of doxepin drug on the surface of B12N12 and Al12N12 nanoclusters: DFT and TD-DFT perspectives
Ebrahim Balali et al.
MAIN GROUP CHEMISTRY (2022)
DFT and TD-DFT study of adsorption behavior of Zejula drug on surface of the B12N12 nanocluster
Ebrahim Balali et al.
MAIN GROUP CHEMISTRY (2022)
First-principles study of the binding affinity of monolayer BC6N nanosheet: Implications for drug delivery
Sadegh Kaviani et al.
MATERIALS CHEMISTRY AND PHYSICS (2022)
Intermolecular Interactions between Serine and C60, C59Si, and C59Ge: a DFT Study
Mohsen Doust Mohammadi et al.
SILICON (2022)
Superalkali X3O (X = Li, Na, K) doped B12N12 nano-cages as a new drug delivery platform for chlormethine: A DFT approach
Masoome Sheikhi et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2022)
DFT insight into Cd2+, Hg2+, Pb2+, Sn2+, As3+, Sb3+, and Cr3+ heavy metal ions adsorption onto surface of bowl-like B30 nanosheet
Sadegh Kaviani et al.
JOURNAL OF MOLECULAR LIQUIDS (2022)
Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds
Mohsen Doust Mohammadi et al.
CHEMISTRYSELECT (2022)
Adsorption of alprazolam drug on the B12N12 and Al12N12 nano-cages for biological applications: A DFT study
Sadegh Kaviani et al.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2021)
DFT and TD-DFT studies of halogens adsorption on cobalt-doped porphyrin: Effect of the external electric field
H. M. Badran et al.
RESULTS IN PHYSICS (2021)
Theoretical Study of the Resveratrol Adsorption on B12N12 and Mg-Decoration B12N12 Fullerenes
Masoome Sheikhi et al.
BULLETIN OF THE KOREAN CHEMICAL SOCIETY (2021)
2D boron nitride nanosheets for polymer composite materials
Md Golam Rasul et al.
NPJ 2D MATERIALS AND APPLICATIONS (2021)
A comprehensive investigation of the intermolecular interactions between CH2N2 and X12Y12 (X = B, Al, Ga; Y = N, P, As) nanocages
Mohsen Doust Mohammadi et al.
CANADIAN JOURNAL OF CHEMISTRY (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)
DFT Study for Adsorbing of Bromine Monochloride onto BNNT (5,5), BNNT (7,0), BC2NNT (5,5), and BC2NNT (7,0)
Mohsen Doust Mohammadi et al.
JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY (2021)
Highly Thermoconductive, Thermostable, and Super-Flexible Film by Engineering 1D Rigid Rod-Like Aramid Nanofiber/2D Boron Nitride Nanosheets
Kai Wu et al.
ADVANCED MATERIALS (2020)
Spherical Superstructure of Boron Nitride Nanosheets Derived from Boron-Containing Metal-Organic Frameworks
Lei Cao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)
Adsorption behavior of metformin drug on the C60 and C48 nanoclusters: a comparative DFT study
Farid Kaman et al.
MONATSHEFTE FUR CHEMIE (2020)
B12Y12 (Y: N, P) fullerene-like cages for exemestane-delivery; molecular modeling investigation
Mahboobeh Kian et al.
JOURNAL OF MOLECULAR STRUCTURE (2020)
Single-Boron Catalysts for Nitrogen Reduction Reaction
Chuangwei Liu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Feasibility of Pristine and Decorated AlN and SiC Nanotubes in Sensing of Noble Gases: A DFT study
Ebrahim Nemati-Kande et al.
CHEMISTRYSELECT (2019)
The Al, Ga and Sc dopants effect on the adsorption performance of B12N12 nanocluster toward pnictogen hydrides
Samaneh Larki et al.
CHEMICAL PHYSICS (2019)
DFT, QTAIM and NBO Investigation of the Interaction of Rare Gases with Pristine and Decorated Boron Nitride Nanotube
Ebrahim Nemati-Kande et al.
CHEMISTRYSELECT (2018)
Electrical properties and applications of graphene, hexagonal boron nitride (h-BN), and graphene/h-BN heterostructures
Jingang Wang et al.
MATERIALS TODAY PHYSICS (2017)
Synergistic influence from the hybridization of boron nitride and graphene oxide nanosheets on the thermal conductivity and mechanical properties of polymer nanocomposites
Jin Zhang et al.
COMPOSITES SCIENCE AND TECHNOLOGY (2017)
Atomically Thin Boron Nitride: Unique Properties and Applications
Lu Hua Li et al.
ADVANCED FUNCTIONAL MATERIALS (2016)
Theoretical studies on structures and nonlinear optical properties of alkali doped electrides B12N12-M (M=Li, Na, K)
Na Hou et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2016)
A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages
Ali Shokuhi Rad et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2016)
A comparative study of the CO oxidation reaction over pristine and C-doped boron nitride fullerene
Mehdi D. Esrafili et al.
RSC ADVANCES (2016)
Structure and Energetics of Complexes of B12N12 with Hydrogen Halides-SAPT(DFT) and MP2 Study
Sirous Yourdkhani et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Carbon monoxide interactions with pure and doped B11XN12 (X = Mg, Ge, Ga) nano-clusters: a theoretical study
Alireza Soltani et al.
RSC ADVANCES (2015)
C-doped boron nitride fullerene as a novel catalyst for acetylene hydrochlorination: a DFT study
Fei Zhao et al.
RSC ADVANCES (2015)
Nano boron nitride flatland
Amir Pakdel et al.
CHEMICAL SOCIETY REVIEWS (2014)
A computational study of adenine, uracil, and cytosine adsorption upon AlN and BN nano-cages
Mohammad T. Baei et al.
PHYSICA B-CONDENSED MATTER (2014)
A density functional theory study on the adsorption and decomposition of methanol on B12N12 fullerene-like nanocage
Mehdi D. Esrafili et al.
SUPERLATTICES AND MICROSTRUCTURES (2014)
Sensitivity of BN nano-cages to caffeine and nicotine molecules
Alireza Soltania et al.
SUPERLATTICES AND MICROSTRUCTURES (2014)
Methylamine adsorption and decomposition on B12N12 nanocage: A density functional theory study
Mehdi D. Esrafili et al.
SURFACE SCIENCE (2014)
A first-principles study on the adsorption behavior of amphetamine on pristine, P- and Al-doped B12N12 nano-cages
Aidin Bahrami et al.
SUPERLATTICES AND MICROSTRUCTURES (2013)
Remove of toxic pyridine from environmental systems by using B12N12 nano-cage
Mohammad T. Baei
SUPERLATTICES AND MICROSTRUCTURES (2013)
Preparation and thermal properties of polyacrylonitrile/hexagonal boron nitride composites
Seyfullah Madakbas et al.
THERMOCHIMICA ACTA (2013)
B12N12 sodalite like cage as potential sensor for hydrogen cyanide
Mohammad T. Baei
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2013)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
Boron Nitride Nanotubes and Nanosheets
Dmitri Golberg et al.
ACS NANO (2010)
Continuum Solvation Models: What Else Can We Learn from Them?
Benedetta Mennucci
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Electronic Structures and Mechanical Properties of Boron and Boron-Rich Crystals (Part I)
K. Shirai
JOURNAL OF SUPERHARD MATERIALS (2010)
Computational studies on boron nitride and boron phosphide nanotubes: Density functional calculations of boron-11 electric field gradient tensors
Mahmoud Mirzaei et al.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2010)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
cclib: A library for package-independent computational chemistry algorithms
Noel M. O'Boyle et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Basis Set Superposition Error Effects Cause the Apparent Nonexistence of the Ethene/Benzenium Ion Complex on the MP2 Potential Energy Surface
Tanja van Mourik
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
On the use of bond-counting rules in predicting the stability of C12B6N6 fullerene
X. F. Fan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Structural characteristics of perhydrogenated boron nitride fullerenes
Antti J. Karttunen et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
New solids based on B12N12 fullerenes
J. M. Matxain et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
DFT studies using supercells and projector-augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine
R. Maul et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Update 1 of: Electrophilicity Index
Pratim Kumar Chattaraj et al.
CHEMICAL REVIEWS (2007)
Structure of the boron nitride E-phase:: Diamond lattice of B12N12 fullerenes
A. V. Pokropivny
DIAMOND AND RELATED MATERIALS (2006)
Vibrational properties of single-wall nanotubes and monolayers of hexagonal BN -: art. no. 235415
D Sánchez-Portal et al.
PHYSICAL REVIEW B (2002)
First principles examination of the acetylene-water clusters, HCCH-(H2O)x, x=2, 3, and 4
D Tzeli et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
The effect of the basis set superposition error on the geometry optimization of the p-DFB-N2 complex
FW Chen et al.
CHEMICAL PHYSICS LETTERS (2002)
Insights into the structure of BN nanotubes
D Golberg et al.
APPLIED PHYSICS LETTERS (2000)
Structure and stability of boron nitrides:: Isomers of B12N12
DL Strout
JOURNAL OF PHYSICAL CHEMISTRY A (2000)