سامانه پژوهشی دانشگاه مراغه | مهدي اسرافيلي ديزجي

نام و نام خانوادگی	مهدی اسرافیلی دیزجی
شغل	عضو هیئت علمی دانشگاه مراغه / دانشکده علوم پایه / گروه شیمی
تحصیلات	دکترای تخصصی / شیمی فیزیک-شیمی کوانتمی
مرتبه علمی	استاد
وبسایت
پست الکترونیک	md [dot] esrafili [at] gmail [dot] com

	عنوان	مجله
1	Boron-embedded C3N nanosheets as efficient electrocatalysts for reduction of nitric oxide	International Journal of Hydrogen Energy 48 (2023) 19509-19521
2	Diphenylamine-based hole-transporting materials for excessive-overall performance perovskite solar cells: Insights from DFT calculations	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 124 (2023) 0-0
3	Seed-mediated synthesis of a modified micro-mesoporous MIL-101(Cr) for improved benzene and toluene adsorption at room conditions	Journal of Environmental Chemical Engineering 11 (2023) 0-0
4	Li, Na and K Storage Capacity of a Novel 2D Graphitic Carbon-Nitride Membrane, C9N4:A Computational Approach	Chemical Physics Letters 817 (2023) 0-0
5	Anthracite based activated carbon impregnated with HMTA as an effectiveness adsorbent could significantly uptake gasoline vapors	ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY 254 (2023) 0-0
6	Efficient delivery of anticancer 5-fluorouracil drug by alkaline earth metal functionalized porphyrin-like porous fullerenes: A DFT study	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 120 (2023) 0-0
7	Synthesis of novel and tunable Micro-Mesoporous carbon nitrides for Ultra-High CO2 and H2S capture	Chemical Engineering Journal 456 (2023) 0-0
8	Outstanding performance of transition-metal decorated BC3 nanotubes for high capacity CH4 storage	APPLIED SURFACE SCIENCE 614 (2022) 0-0
9	Hollow nano-CaCO3's VOC sensing properties: A DFT calculation and experimental assessments	CHEMOSPHERE 313 (2022) 0-0
10	4-Ferrocenylbutyl-based corrosion inhibitors for mild steel in acidic solution	MATERIALS CHEMISTRY AND PHYSICS 293 (2022) 0-0
11	Exploring the potential use of Fe-decorated B40 borospherene as a prospective catalyst for oxidation of methane to methanol	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 118 (2022) 0-0
12	Optimized adsorption of volatile organic compounds on the activated carbon prepared from mesquite grain: A combined experimental and computational study	Journal of Environmental Chemical Engineering 10 (2022) 0-0
13	Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 117 (2022) 0-0
14	Al- and Ga-embedded boron nitride nanotubes as effective nanocarriers for delivery of rizatriptan	JOURNAL OF MOLECULAR LIQUIDS 361 (2022) 0-0
15	A computational study of CH4 storage on Sc functionalized C48B12 heterofullerene	Chemical Physics Letters 802 (2022) 0-0
16	Systematic study of cooperative interplay between single-electron pnicogen bond and halogen bond in X3C···PH2Y···ClY (X=H, CH3; Y=CN, NC) complexes in two different minima configuration	MOLECULAR PHYSICS 120 (2022) 0-0
17	CO oxidation mediated by Al-doped ZnO nanoclusters: A first-principles investigation	International Journal of Quantum Chemistry Volume 122, Issue9 (2022) 1-12
18	Coating all-boron B38 fullerene with Ca and Al atoms for enhancing CO2 capture: A DFT study	MOLECULAR PHYSICS 120 (2022) 0-0
19	Silicon-doped boron nitride graphyne-like sheet for catalytic N2O reduction: A DFT study	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 114 (2022) 0-0
20	A DFT investigation of CO and NO adsorption on Cu5Sc and Cu6Sc+ metallic clusters	Computational and Theoretical Chemistry 1210 (2022) 0-0
21	Y decorated all-boron B38 nanocluster for reversible molecular hydrogen storage: A first-principles investigation	International Journal of Hydrogen Energy 47 (2022) 11611-11621
22	Ca functionalized N-doped porphyrin-like porous C60 as an efficient material for storage of molecular hydrogen	JOURNAL OF MOLECULAR MODELING 28 (2022) 0-0
23	Alkali metal decorated C60 fullerenes as promising materials for delivery of anticancer 5-fluorouracil drug: A DFT approach	RSC Advances 12 (2022) 3948-3956
24	Electrochemical reduction of NO catalyzed by boron-doped C60 fullerene: a ﬁrst-principles study	RSC Advances 12 (2022) 3003-3012
25	Carbon dioxide storage and separation using all-boron B38 fullerene: DFT calculations	Chemical Physics Letters 790 (2022) 0-0
26	Co Anchored B36 Cluster as a Novel Single Atom Catalyst for Removing Toxic CO Molecules: A Mechanistic First- Principles Study	CHEMISTRYSELECT 781 (2022) 1-10
27	Defect stabilized Fe atom on porous BN sheet as a potential electrocatalyst for oxygen reduction reaction: A first-principles investigation	APPLIED SURFACE SCIENCE 580 (2021) 0-0
28	A DFT investigation into the possibility of using noble gas encapsulated fullerenes for Li storage	Chemical Physics Letters 787 (2021) 1-7
29	Sc-functionalized porphyrin-like porous fullerene for CO2 storage and separation: A first-principles evaluation	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 111 (2021) 0-0
30	Sc functionalized boron-rich C60 fullerene for efficient storage and separation of CO2 molecules: A DFT investigation	Computational and Theoretical Chemistry 1208 (2021) 0-0
31	The influence of Ag+ cation on elemental sulfur passive layer and adsorption behavior of chalcopyrite toward Fe3+ and Fe2+ ions: Insights from DFT calculations and molecular dynamics simulations	PHYSICA B-CONDENSED MATTER 627 (2021) 1-10
32	Efficient hydrogen storage on Al decorated C24N24: A DFT study	New Journal of Chemistry 45 (2021) 21225-21230
33	A mechanistic DFT study of selective ethylene oxidation to ethylene oxide catalyzed by Pd-doped C3N monolayer	SURFACE SCIENCE 716 (2021) 1219-1226
34	Activation of the methane C-H bond by Al- and Ga-doped graphenes: A DFT investigation	New Journal of Chemistry 45 (2021) 19842-19851
35	Reversible CO2 storage and efficient separation using Ca decorated porphyrin-like porous C24N24 fullerene: A DFT study	RSC Advances 11 (2021) 34402-34412
36	A DFT investigation into the effects of As-doping on the electronic structure and electrochemical activity of pyrite (FeS2)	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 110 (2021) 1080-1088
37	Al-decorated C24N24 fullerene: A robust single-atom catalyst for CO oxidation	POLYHEDRON 210 (2021) 1154-1160
38	Optical and photocatalytic characteristics of Al and Cu doped TiO2: Experimental assessments and DFT calculations	JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 161 (2021) 11040-0
39	بررسی محاسباتی کاهش دی اکسید کربن بوسیله مولکول هیدروژن بر روی صفحه گرافن دوپه شده با اتمهای نیکل و نیتروژن	شیمی و مهندسی شیمی ایران 39 (1400) 109-118
40	Effects of B and N doping/codoping on the adsorption behavior of C60 fullerene towards aspirin: A DFT investigation	JOURNAL OF MOLECULAR LIQUIDS 342 (2021) 1173-1180
41	Epoxidation of ethylene over an Ag atom embedded B-vacancy defective boron-nitride nanosheet via a trimolecular Langmuir–Hinshelwood mechanism: A DFT investigation	Molecular Catalysis 514 (2021) 1118-1132
42	Exploring the structural and transport properties of glyceline DES-Based boron nitride nanotube Nanofluid: The effects of nanotube diameter	JOURNAL OF MOLECULAR LIQUIDS 341 (2021) 1172-1182
43	Ca coated B40 fullerene: a promising material for CO2 storage and separation	Chemical Physics Letters 781 (2021) 200-208
44	Single Al atom anchored on defective MoS2: An efficient catalytic site for reduction of greenhouse N2O gas by CO or C2H4 molecule	APPLIED SURFACE SCIENCE 569 (2021) 100-108
45	Catalytic CO oxidation reaction over N-substituted graphene nanoribbon with edge defects	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 108 (2021) 1086-1089
46	Catalytic role of graphitic nitrogen atoms in CO oxidation reaction over N-containing graphene: a first-principles mechanistic evaluation	New Journal of Chemistry 45 (2021) 13822-13832
47	Synergic effects between boron and nitrogen atoms in BN-codoped C59-nBNn fullerenes (n=1-3) for metal-free reduction of greenhouse N2O gas	RSC Advances 11 (2021) 22598-22605
48	Are choline chloride-based deep eutectic solvents better than methyl diethanolamine solvents for natural gas Sweetening? theoretical insights from molecular dynamics simulations	JOURNAL OF MOLECULAR LIQUIDS 338 (2021) 116-122
49	Y-shape structured azo dyes with self-transforming feature to zwitterionic form as sensitizer for DSSC and DFT investigation of their photophysical and charge transfer properties	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 261 (2021) 1201-1208
50	DFT study and electrochemical investigation of Fe3+ion interaction on chalcopyrite (0 0 1)-S and M (M = Cu, Fe) surfaces: A thermodynamic insights	Materials Science and Engineering B-Advanced Functional Solid-State Materials 271 (2021) 11524-11528
51	Catalytic role of B atoms in CO oxidation on B-doped graphene	Chemical Physics Letters 776 (2021) 1387-1391
52	Defect engineering-induced porosity in graphene quantum dots embedded metal-organic frameworks for enhanced benzene and toluene adsorption	JOURNAL OF HAZARDOUS MATERIALS 416 (2021) 12593-12599
53	Ultrasonication-assisted synthesis of 2D porous MoS2/GO nanocomposite catalysts as high-performance hydrodesulfurization catalysts of vacuum gasoil: Experimental and DFT study	ULTRASONICS SONOCHEMISTRY 74 (2021) 10555-10558
54	Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 106 (2021) 1079-1089
55	A mechanistic first-principles study on N2 reduction reaction catalyzed by Ni4 supported defective graphene	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 105 (2021) 10789-10790
56	DFT study of ferric ion interaction with passive layer on chalcopyrite surface: Elemental sulfur, defective sulfur and replacement of M2+(M=Cu and Fe) ions	Computational Condensed Matter 26 (2021) 5361-5366
57	NO Electrochemical Reduction over Si-N4 Embedded Graphene: A DFT Investigation	APPLIED SURFACE SCIENCE 544 (2021) 14886-14887
58	Experimental and DFT insights into nitrogen and sulfur co-doped carbon nanotubes for effective desulfurization of liquid phases: Equilibrium & kinetic study	Frontiers of Environmental Science & Engineering 15 (2021) 1091-10914
59	Catalytic activity of synthesized 2D MoS2/graphene nanohybrids for the hydrodesulfurization of SRLGO: experimental and DFT study	ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH 28 (2021) 5978-5990
60	Catalytic oxidation of CO using a silicon-coordinated carbon nitride fullerene	MOLECULAR PHYSICS 118 (2021) 79719-79729
61	Methane oxidation into methanol catalyzed by TM-anchored C24N24 nanoclusters (TM=Fe, Co and Ni): A DFT stud	INORGANIC CHEMISTRY COMMUNICATIONS 122 (2020) 10831-10838
62	Si-doped C3N monolayers as efficient single-atom catalysts for reduction of N2O: a computational study	MOLECULAR PHYSICS 118 (2020) 1-8
63	Fe-decorated all-boron B40 fullerene serving as a potential promising active catalyst for CO oxidation: A DFT mechanistic approach	POLYHEDRON 188 (2020) 1146-1149
64	Theoretical insights into oxygen reduction reaction catalyzed by phosphorus-doped divacancy C3N nanosheet	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 100 (2020) 1-8
65	CuN3 doped graphene as an active electrocatalyst for oxygen reduction reaction in fuel cells: A DFT study	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 96 (2020) 1-10
66	B-, N-doped and BN codoped C60 heterofullerenes for environmental monitoring of NO and NO2: a DFT study	MOLECULAR PHYSICS 118 (2020) 1-9
67	Constructing a dual-mode photochromic and intrinsically electrochromic device based on organic salts prepared by acid-base neutralization of pyromellitic diimides bearing a carboxyl group with aliphatic amines	JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 388 (2020) 11216-11216
68	NO reduction over Al-embedded MoS2 monolayer: A first-principles study	RSC Advances 9 (2019) 38973-38981
69	Electrochemical Reduction of N2 to NH3 Using a Co Atom Stabilized on Defective N-doped Graphene: A Computational Study	CHEMISTRYSELECT 4 (2019) 12216-12226
70	Enhanced adsorptive removal of Indigo carmine dye performance by functionalized carbon nanotubes based adsorbents from aqueous solution: equilibrium, kinetic, and DFT study	Journal of Nanostructure in Chemistry 9 (2019) 323-334
71	Preparation and characterization of a new waste-derived mesoporous carbon structure for ultrahigh adsorption of benzene and toluene at ambient conditions	JOURNAL OF HAZARDOUS MATERIALS 384 (2019) 1210-1220
72	A comparative DFT study about surface reactivity and catalytic activity of Pd- and Ni-doped BN nanosheets: NO reduction by CO molecule	Structural Chemistry 30 (2019) 1647-1657
73	A promising and new single-atom catalyst for CO oxidation: Si-embedded MoS2 monolayer	JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 135 (2019) 10912-10918
74	An effective approach for tuning catalytic activity of C3N nanosheets: chemical-doping with the Si atom	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 92 (2019) 320-328
75	Interaction of ferric ion with (001)-S and (001)-M surfaces of chalcopyrite (M=Fe and Cu): electrochemical insights from DFT calculations	APPLIED SURFACE SCIENCE 495 (2019) 14352-14359
76	Catalytic reduction of N2O over Si-embedded MoS2 monolayer: a single-atom catalyst approach	INORGANIC CHEMISTRY COMMUNICATIONS 108 (2019) 10750-10754
77	Si-coordinated nitrogen doped graphene: A robust and highly active catalyst for NO + CO reaction	APPLIED SURFACE SCIENCE 494 (2019) 659-665
78	Experimental and density functional theory study on humidity sensing properties of copper phthalocyanine (CuPc)	Materials Research Express 6 (2019) 1-8
79	Application of Novel Fe3O4–Polyaniline Nanocomposites in Asphaltene Adsorptive Removal: Equilibrium, Kinetic Study and DFT Calculations	Journal of Inorganic and Organometallic Polymers and Materials 29 (2019) 1160-1170
80	Development of TiO2 nanofibers based semiconducting humidity sensor:adsorption kinetics and DFT computations	MATERIALS CHEMISTRY AND PHYSICS 239 (2019) 1-9
81	Computational mechanistic insights into CO oxidation reaction over Fe decorated C24N24 fullerene	INORGANIC CHEMISTRY COMMUNICATIONS 106 (2019) 190-196
82	A computational study on the characteristics of open-shell H-bonding interaction between carbamic acid (NH 2 COOH) and HO 2 , HOS or HSO radicals	JOURNAL OF MOLECULAR MODELING 25 (2019) 189-201
83	The influence of halogen-bonding cooperativity on the hydrogen and lithium bonds: An ab initio study	MOLECULAR PHYSICS 117 (2019) 1903-1911
84	Tuning the surface chemistry and porosity of waste-derived nanoporous materials toward exceptional performance in antibiotic adsorption: Experimental and DFT studies	Chemical Engineering Journal 374 (2019) 274-291
85	Electric field assisted activation of CO2 over P-doped graphene: A DFT study	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 90 (2019) 192-198
86	Carbon-doped boron nitride nanosheets as highly sensitive materials for detection of toxic NO and NO2 gases: A DFT study	VACUUM 166 (2019) 127-134
87	C59N Heterofullerene: A Promising Catalyst for NO Conversion into N2O	CHEMISTRYSELECT 4 (2019) 4308-4315
88	B-doped C3N monolayer: A robust catalyst for oxidation of carbon monoxide	THEORETICAL CHEMISTRY ACCOUNTS 138 (2019) 57-57
89	Boron and nitrogen co-doped graphene nanosheets for NO and NO2 gas sensing	PHYSICS LETTERS A 383 (2019) 1607-1614
90	Catalytic reduction of nitrous oxide over boron-doped C3N monolayers: A DFT study	Chemical Physics Letters 725 (2019) 52-58
91	A DFT study on the possibility of using a single Cu atom incorporated nitrogen-doped graphene as a promising and highly active catalyst for oxidation of CO	International Journal of Quantum Chemistry Volume119, Issue7 (2019) 5857-5867
92	A DFT study on the potential application of Si@C24N24 porous fullerene as an innovative and highly active catalyst for NO reduction	Chemical Physics Letters 724 (2019) 80-85
93	Experimental and theoretical study of TiO 2 based nanostructured semiconducting humidity sensor	CERAMICS INTERNATIONAL 45 (2019) 8342-8369
94	A DFT study on NO reduction to N2O using Al- and P-doped hexagonal boron nitride nanosheets	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 89 (2019) 41-49
95	Hybrid sol-gel coatings based on silanes-amino acids for corrosion protection of AZ91 magnesium alloy: Electrochemical and DFT insights	PROGRESS IN ORGANIC COATINGS 131 (2019) 191-202
96	C59X Heterofullerenes (X = N, B, Si, P and S) as Catalysts for Reduction of N2O: A Comparative DFT Study	CHEMISTRYSELECT 4 (2019) 2267-2274
97	The influence of hydrogen- and lithium-bonding on the cooperativity of chalcogen bonds: A comparative ab initio study	MOLECULAR PHYSICS 117 (2019) 726-733
98	CO catalytic oxidation over C59X heterofullerenes (X=B, Si, P, S): A DFT study	Computational and Theoretical Chemistry 1151 (2019) 50-57
99	Adsorption sensitivity of pristine, Al– and Si–doped boron nitride nanoflake to COCl2: A DFT study	MOLECULAR PHYSICS 117 (2019) 626-634
100	N2O reduction over a porous Si-decorated carbon nitride fullerene: A DFT study	Chemical Physics Letters 716 (2019) 11-16
101	Theoretical insights into hydrogenation of CO2 to formic acid over a single Co atom incorporated nitrogen-doped graphene: A DFT study	APPLIED SURFACE SCIENCE 475 (2019) 363-371
102	Eﬃcient DBT removal from diesel oil by CVD synthesized N-doped graphene as a nanoadsorbent: Equilibrium, kinetic and DFT study	ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY 172 (2019) 89-96
103	Exploring Reaction Mechanisms for the Reduction of NO Molecules over Al- or Si-Anchored Graphene Oxide: A Metal-Free Approach	CHEMISTRYSELECT 3 (2018) 12072-12079
104	بررسی نظری احیای گاز NO بر روی نانوقفسهای B12N12 و B11N12C	شیمی و مهندسی شیمی ایران 37 (1397) 109-118
105	Tuning of pnicogen and chalcogen bonds by an aerogen-bonding interaction: a comparative ab initio study	MOLECULAR PHYSICS 117 (2018) 58-66
106	Oxidation of SO2 over C-doped boron nitride nanosheets: The role of C-doping, and solvent effects	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 86 (2018) 209-218
107	Strong Tetrel Bonds: Theoretical Aspects and Experimental Evidence	MOLECULES 23 (2018) 2642-2662
108	A comparative DFT study on single-atom catalysis of CO oxidation over Al- and P-embedded hexagonal boron-nitride nanosheets	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 85 (2018) 323-330
109	Epoxidation of ethylene over carbon and silicon-doped boron nitride sheets: A comparative DFT study	SOLID STATE COMMUNICATIONS 284 (2018) 35-39
110	Adsorptive mercaptan removal of liquid phase using nanoporous graphene: Equilibrium, kinetic study and DFT calculations	ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY 165 (2018) 533-539
111	Exploring different reaction mechanisms for oxidation of CO over a single Pd atom incorporated nitrogen-doped graphene: A DFT study	APPLIED SURFACE SCIENCE 463 (2018) 526-534
112	Single Si atom supported on defective boron nitride nanosheet as a promising metal-free catalyst for N2O reduction by CO or SO2 molecule: A computational study	International Journal of Quantum Chemistry 118 (2018) 5646-5657
113	N2O + CO reaction over a single Si or P atom incorporated nitrogen-doped graphene: A comparative DFT study	Chemical Physics Letters 708 (2018) 94-99
114	A Single Pd Atom Stabilized on Boron-Vacancy of h-BN Nanosheet: A Promising Catalyst for CO Oxidation	CHEMISTRYSELECT 3 (2018) 9181-9188
115	Boosting graphene reactivity with co-doping of boron and nitrogen atoms: CO oxidation by O2 molecule	APPLIED SURFACE SCIENCE 455 (2018) 808-814
116	A DFT study of single-atom catalysis of CO oxidation using carbon-embedded hexagonal boron nitride monolayer	CHEMISTRYSELECT 3 (2018) 7402-7409
117	BN co-doped graphene monolayers as promising metal-free catalysts for N2O reduction: A DFT study	Chemical Physics Letters 705 (2018) 44-49
118	Adsorption of formamide over pristine and Al-doped boron nitride nanosheets: A dispersion-corrected DFT study	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 82 (2018) 101-107
119	CO Oxidation Catalyzed by a Single Ti Atom Supported on Divacancy Defective Graphene: A Dispersion-Corrected DFT Study	CHEMISTRYSELECT 3 (2018) 4471-4479
120	Functional group eﬀect of isoreticular metal–organic frameworks on heavy metal ion adsorption†	New Journal of Chemistry 42 (2018) 8864-8873
121	Chloropicrin sensor based on the pristine BN nanocones: DFT studies	Structural Chemistry 29 (2018) 585-592
122	Carbon-doped boron nitride nanosheet as a promising catalyst for N2O reduction by CO or SO2 molecule: A comparative DFT study	APPLIED SURFACE SCIENCE 444 (2018) 584-589
123	The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules	SURFACE SCIENCE 672-673 (2018) 39-46
124	A computational study on the strength and nature of bifurcated aerogen bonds	Chemical Physics Letters 698 (2018) 1-6
125	Al or Si decorated graphene-oxide: A promising material for capture and activation of ethylene and acetylene	JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 117 (2018) 42-48
126	Probing reaction pathways for oxidation of CO by O2 molecule over P-doped divacancy graphene: A DFT study	APPLIED SURFACE SCIENCE 440 (2018) 580-585
127	NO reduction by CO molecule over Si-doped boron nitride nanosheet: A dispersion-corrected DFT study	Chemical Physics Letters 695 (2018) 131-137
128	Carbon-doped boronnitride fullerenes asefficient metal-freecatalysts for oxidation of SO2: A DFT study	Structural Chemistry Volume 29, Issue 1 (2018) 275-283
129	Metal-Free Reduction of NO over a Fullerene-like Boron Nitride Nanocluster: A Mechanistic Study by DFT Calculations	CHEMISTRYSELECT 3 (2018) 1168-1175
130	A catalyst-free achieving of N-doped carbon nanotubes: The healing of single-vacancy defects by NO molecule	Chemical Physics Letters 691 (2018) 172-177
131	The strengthening effect of a halogen, chalcogen or pnicogen bonding on halogen-π interaction: A comparative ab initio study	MOLECULAR PHYSICS 116 (2018) 526-535
132	The selective adsorption of formaldehyde and methanol over Al- or Si-decorated graphene oxide: A DFT study	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 80 (2018) 25-31
133	The ClCN adsorption on the pristine and Al-doped boron nitride nanosheet, nanocage, and nanocone: Density functional studies	THIN SOLID FILMS 645 (2018) 363-369
134	The triel bond: A potential force for tuning anion-π interaction	MOLECULAR PHYSICS Volume 116, Issue 3 (2018) 388-398
135	Anionic tetrel bonds: An ab initio study	Chemical Physics Letters 691 (2018) 394-400
136	Exploring hydride-π interactions and their tuning by σ-hole bonds: an ab initio study	MOLECULAR PHYSICS 116 (2018) 118-128
137	Mutual influence between triel bond and cation-π interactions: An ab initio study	MOLECULAR PHYSICS 115 (2017) 2999-3010
138	A DFT study on the healing of N-vacancy defects in boron nitride nanosheets and nanotubes by a methylene molecule	International Journal of Quantum Chemistry 117 (2017) 2545-2545
139	Adsorption and decomposition of formaldehyde on the B12N12 nanostructure: a density functional theory study	MONATSHEFTE FUR CHEMIE Volume 148, Issue 10 (2017) 1727-1731
140	Catalytic reduction of NO by CO molecule over Ni-doped graphene: A DFT investigation	New Journal of Chemistry 41 (2017) 3149-3155
141	N2O + CO reaction over single Ga or Ge atom embedded graphene: A DFT study	SURFACE SCIENCE 667 (2017) 105-111
142	A DFT study on catalytic epoxidation of ethylene over Ti-doped graphene nanoflake in the presence of NO molecules	Chemical Physics Letters 687 (2017) -
143	Epoxidation of ethylene over Pt-, Pd- and Ni-doped graphene in the presence of N2O as an oxidant: A comparative DFT study	New Journal of Chemistry 41 (2017) -
144	Catalytic hydrogenation of CO2 over Pt- and Ni-doped graphene: A comparative DFT study	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 77 (2017) -
145	The Key Role of Orbital Interaction in Cooperativity between B•••N and Hydrogen/Lithium Bonding: An ab initio Study	CHEMISTRYSELECT 2 (2017) 9113-9121
146	Tuning aerogen bonds via anion-π or lone pair-π interaction: A comparative ab initio study	Structural Chemistry 28 (2017) -
147	A DFT study on the catalytic hydrogenation of CO2 to formic acid over Ti-doped graphene nanoflake	Chemical Physics Letters 682 (2017) -
148	Modulating of the pnicogen-bonding by a H•••π interaction: An ab initio study	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 75 (2017) -
149	Chalcogen bonds tuned by a N-H•••π or C-H•••π interaction: investigation of substituent, cooperativity and solvent effects	MOLECULAR PHYSICS 115 (2017) -
150	A first-principles study on the adsorption behavior of methanol and ethanol over C59B heterofullerene	MOLECULAR PHYSICS 115 (2017) -
151	New Page to Access Pyrazines and their Ring Fused Analogues: Synthesis from N-Propargylamines	CURRENT ORGANIC SYNTHESIS Volume 14 , Issue 4 (2017) 557-567
152	N2O reduction over a fullerene-like boron nitride nanocage: A DFT study	PHYSICS LETTERS A 381 (2017) -
153	A hard sphere ﬂuid with quantum correction in nanospherical pores: A DFT study	JOURNAL OF MOLECULAR LIQUIDS 238 (2017) -
154	Unusual cooperativity effects between halogen bond and donor-acceptor interactions: The role of orbital interaction	Chemical Physics Letters 678 (2017) -
155	A DFT study on electronic and optical properties of aspirin-functionalized B12N12 fullerene-like nanocluster	Structural Chemistry 28 (2017) -
156	Cooperativity between the hydrogen bonding and σ-hole interaction in linear NCX•••(NCH)n=2-5 and O3Z•••(NCH) n=2-5 complexes (X=Cl, Br; Z=Ar, Kr): A comparative study	CANADIAN JOURNAL OF CHEMISTRY 95 (2017) -
157	Carbene–aerogen bonds: an ab initio study	MOLECULAR PHYSICS 115 (2017) -
158	The effect of hydrogen-bonding cooperativity on the strength and properties of σ-hole interactions: An ab initio study	MOLECULAR PHYSICS 115 (2017) -
159	The enhancing effect of a cation-π interaction on the cooperativity of halogen bonds: A computational study	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 73 (2017) -
160	A DFT study on the central-ring doped HBC nanographenes	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 73 (2017) -
161	Potential of Si-doped boron nitride nanotubes as a highly active and metal-free electrocatalyst for oxygen reduction reaction: A DFT study	SYNTHETIC METALS 226 (2017) -
162	N2O + SO2 reaction over Si- and C-doped boron nitride nanotubes: A comparative DFT study	APPLIED SURFACE SCIENCE 403 (2017) -
163	Healing of a carbon-vacancy defect in silicon carbide nanotubes by CO molecules: A DFT study	Chemical Physics Letters 671 (2017) -
164	An ab initio study on properties of cationic chalcogen bonds in XF2Y+···NCZ (X=H, CN, F; Y= S, Se; Z=H, Cl, Br) complexes	Journal of Sulfur Chemistry 38 (2017) -
165	An ab initio study on anionic aerogen bonds	Chemical Physics Letters 667 (2017) -
166	An ab initio study on substituent and cooperative effects in bifurcated fluorine bonds	MOLECULAR PHYSICS 115 (2017) -
167	Tuning of carbon bonds by substituent effects: An ab initio study	MOLECULAR PHYSICS 114 (2016) -
168	Symmetric bifurcated halogen bonds: Substituent and cooperative effects	MOLECULAR PHYSICS 114 (2016) -
169	The strengthening effect of a hydrogen or lithium bond on the Z•••N aerogen bond (Z = Ar, Kr and Xe): a comparative study	MOLECULAR PHYSICS 114 (2016) -
170	Insight into the intermolecular interactions in the NF3–HSO system: a computational study	Journal of Sulfur Chemistry 37 (2016) -
171	Halide ion-driven self-assembly of Zn(II) compounds derived from an asymmetrical hydrazone building block: a combined experimental and theoretical study	New Journal of Chemistry 40 (2016) -
172	Al- or Si-decorated graphene oxide: A favorable metal-free catalyst for the N2O reduction	APPLIED SURFACE SCIENCE 387 (2016) -
173	Catalytic dehydrogenation of hydrazine borane on pristine and Al-embedded boron nitride nanotubes	International Journal of Hydrogen Energy 41 (2016) -
174	New route to 1,4-oxazepane and 1,4-diazepane derivatives: synthesis from N -propargylamines	RSC Advances 6 (2016) -
175	A structural study of fentanyl by DFT calculations, NMR and IR spectroscopy	Journal of Molecular Structure 1128 (2016) -
176	A theoretical evidence for cooperative enhancement in aerogen-bonding interactions: Open-chain clusters of KrOF2 and XeOF2	Chemical Physics Letters 662 (2016) -
177	Competition between chalcogen bond and halogen bond interactions in YOX4:NH3 (Y = S, Se; X=F, Cl, Br) complexes: An ab initio investigation	Structural Chemistry 27 (2016) -
178	The healing of B- or N-vacancy defective BNNTs by using CO molecule: a DFT study	New Journal of Chemistry 40 (2016) -
179	Single-electron aerogen bonds: Do they exist?	Chemical Physics Letters 659 (2016) -
180	Investigation of Substituent Effects in Aerogen-Bonding Interaction Between ZO 3 (Z5Kr, Xe) and Nitrogen Bases	International Journal of Quantum Chemistry 116 (2016) -
181	A comparative DFT study on the CO oxidation reaction over Al- and Ge-embedded graphene as efficient metal-free catalysts	APPLIED SURFACE SCIENCE 378 (2016) -
182	A comparative theoretical study of CO oxidation reaction by O2 molecule over Al- or Si-decorated graphene oxide	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 69 (2016) -
183	New page to access pyridine derivatives: synthesis from N -propargylamines	RSC Advances 6 (2016) -
184	Ambient carbon dioxide capture by different dimensional AlN nanostructures: A comparative DFT study	Superlattices and Microstructures 96 (2016) -
185	A DFT study on SO3 capture and activation over Si- or Al-doped graphene	Chemical Physics Letters 658 (2016) -
186	Theoretical insights into nature of π-hole interactions between triel centers (B and Al) and radical methyl as a potential electron donor: Do single-electron triel bonds exist?	Structural Chemistry 27 (2016) -
187	Cooperativity in bifurcated lithium-bonded complexes: A DFT study	Chemical Physics Letters 657 (2016) -
188	Strong cooperative effects between π-hole and dihydrogen bonds interactions: A computational study	MOLECULAR PHYSICS 114 (2016) -
189	Oxidation of CO by N2O over Al- and Ti-doped graphene: a comparative study	RSC Advances 6 (2016) -
190	The mutual influence of Y···N and H···H interactions in XHY···NCH···HM complexes (X = F, Cl, Br; Y = S, Se; M = Li, Na, BeH, MgH): tuning of the chalcogen bond by dihydrogen bond interaction	CANADIAN JOURNAL OF CHEMISTRY 94 (2016) -
191	A DFT study on the N2O reduction by CO molecule over silicon carbide nanotubes and nanosheets	RSC Advances 6 (2016) -
192	Exploring “aerogen-hydride” interactions between ZOF2 (Z= Kr, Xe) and metal hydrides: An ab initio study	Chemical Physics Letters 654 (2016) -
193	Characterization of r-hole interactions in 1:1 and 1:2 complexes of YOF 2 X (X 5 F, Cl, Br, I; Y 5 P, As) with ammonia: competition between halogen and pnicogen bonds	Structural Chemistry 27 (2016) -
194	An ab initio study on competition between pnicogen and chalcogen bond interactions in binary XHS:PH2X complexes (X=F, Cl, CCH, COH, CH3, OH, OCH3, and NH2)	MOLECULAR PHYSICS 114 (2016) -
195	Tuning of tetrel bonds interactions by substitution and cooperative effects in XH3Si•••NCH•••HM (X=H, F, Cl, Br; M=Li, Na, BeH and MgH) complexes	MOLECULAR PHYSICS 114 (2016) -
196	Novel routes to quinoline derivatives from N - propargylamines	RSC Advances 6 (2016) -
197	A density functional theory study on adsorption and decomposition of acetic acid over silicon carbide nanotubes	SYNTHETIC METALS 215 (2016) -
198	Structural and photophysical characterization of mono- and binuclear Cu(I) complexes based on carbohydrazones: a combined experimental and computational study	CRYSTENGCOMM 18 (2016) -
199	Microsolvation of CH+ in helium: An ab initio study	JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 15 (2016) -
200	An ab initio study on the nature of σ-hole interactions in pnicogen-bonded complexes with carbene as an electron donor	MOLECULAR PHYSICS 114 (2016) -
201	Strengthening of the halogen-bonding by an aerogen bond interaction Substitution and cooperative effects in O3Z···NCX···NCY (Z= Kr, Xe; X = Cl, Br, I; Y=H, F, OH) complexes	MOLECULAR PHYSICS 114 (2016) -
202	DFT calculations on the catalytic oxidation of CO over Si-doped (6,0) boron nitride nanotubes	Structural Chemistry 27 (2016) -
203	Substituent effects on geometry and bonding properties of asymmetric bifurcated pnicogen bonds: A theoretical study	Chemical Physics Letters 650 (2016) -
204	Catalytic activity of silicon carbide nanotubes and nanosheets for oxidation of CO: a DFT study	New Journal of Chemistry 40 (2016) -
205	Cooperativity of tetrel bonds tuned by substituent eﬀects	MOLECULAR PHYSICS 114 (2016) -
206	Si-doped graphene: A promising metal-free catalyst for oxidation of SO2	Chemical Physics Letters 649 (2016) -
207	Pd-embedded graphene: An efﬁcient and highly active catalyst for oxidation of CO	Superlattices and Microstructures 92 (2016) -
208	Homonuclear chalcogen–chalcogen bond interactions in complexes pairing YO3 and YHX molecules (Y = S, Se; X = H, Cl, Br, CCH, NC, OH, OCH3): Influence of substitution and cooperativity	International Journal of Quantum Chemistry 116 (2016) -
209	A comparative study of the CO oxidation reaction over pristine and C-doped boron nitride fullerene	RSC Advances 6 (2016) -
210	Cationic P•••N interaction in XH3P+•••NCY complexes (X=H, F, CN, NH2, OH; Y=H, Li, F, Cl) and its cooperativity with hydrogen/lithium/halogen bonds	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 64 (2016) -
211	A novel multicomponent reaction between amino acids, aromatic aldehydes and p-toluenesulfonylmethyl isocyanide: an ef ﬁ cient and green one-pot synthesis using nanosilica	Green Chemistry Letters and Reviews 9 (2016) -
212	Catalytic decomposition of ammonia over silicon-carbide nanotube: a DFT study	Structural Chemistry 26 (2015) -
213	Catalytic decomposition of ammonia over silicon-carbide nanotube: a DFT study	Structural Chemistry 26 (2015) -
214	Experimental and theoretical study on diethyl-(Z)-2-(5,7-diphenyl-1,3,4-oxadiazepin-2-yl)-2-butenedioate using different levels of computational methods	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 140 (2015) -
215	The Dual Role of Halogen, Chalcogen, and Pnictogen Atoms as Lewis Acid and Base: Triangular XBr:SHX:PH2X Complexes (X 5 F, Cl, Br, CN, NC, OH, NH2, and OCH3)	International Journal of Quantum Chemistry 115 (2015) -
216	The Dual Role of Halogen, Chalcogen, and Pnictogen Atoms as Lewis Acid and Base: Triangular XBr:SHX:PH2X Complexes (X 5 F, Cl, Br, CN, NC, OH, NH2, and OCH3)	International Journal of Quantum Chemistry 115 (2015) -
217	Catalytic dehydrogenation of hydrazine on silicon-carbide nanotubes: A DFT study on the kinetic issue	SURFACE SCIENCE 632 (2015) -
218	Catalytic dehydrogenation of hydrazine on silicon-carbide nanotubes: A DFT study on the kinetic issue	SURFACE SCIENCE 632 (2015) -
219	Catalytic dehydrogenation of hydrazine on silicon-carbide nanotubes: A DFT study on the kinetic issue	SURFACE SCIENCE 632 (2015) -
220	Pnicogen–pnicogen interactions in O2XP:PH2Y complexes (X= H, F, CN; Y = H, OH, OCH3, CH3, NH2)	Chemical Physics Letters 638 (2015) -
221	Chalcogen-chalcogen interactions in furan-YHX and thiophene-YHX complexes (X=F, Cl, Br; Y=S, Se): An ab initio study	BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 88 (2015) -
222	r-Hole bond tunability in YO 2 X 2 :NH 3 and YO 2 X 2 :H 2 O complexes (X 5 F, Cl, Br; Y 5 S, Se): trends and theoretical aspects	Structural Chemistry 27 (2015) -
223	Sn-embedded graphene: An active catalyst for CO oxidation to CO2?	PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 74 (2015) -
224	Ab initio calculations of cooperativity effects on chalcogen bonding: linear clusters of (OCS)2–8and (OCSe)2–8	Structural Chemistry 26 (2015) -
225	Ab initio calculations of cooperativity effects on chalcogen bonding: linear clusters of (OCS)2–8and (OCSe)2–8	Structural Chemistry 26 (2015) -
226	Bifurcated chalcogen bonds: A theoretical study on the structure, strength and bonding properties	Chemical Physics Letters 634 (2015) -
227	A computational investigation of oxygen reduction reaction mechanisms on Si- and Aldoped graphene: A comparative study	Advanced Materials Letters 6 (2015) -
228	Application of Si-Doped Graphene as a Metal-Free Catalyst for Decomposition of Formic Acid: A Theoretical Study	International Journal of Quantum Chemistry 115 (2015) -
229	Application of Si-Doped Graphene as a Metal-Free Catalyst for Decomposition of Formic Acid: A Theoretical Study	International Journal of Quantum Chemistry 115 (2015) -
230	An ab initio investigation of chalcogen–hydride interactions involving HXeH as a chalcogen bond acceptor	Structural Chemistry 27 (2015) -
231	Tetrel bond cooperativity in open-chain (CH3CN)n and (CH3NC)n clusters (n = 2–7): An ab initio study	Chemical Physics Letters 628 (2015) -
232	An ab initio study on chalcogen–chalcogen bond interactions in cyclic (SHX)3 complexes (X= F, Cl, CN, NC, CCH, OH, OCH3, NH2)	Chemical Physics Letters 628 (2015) -
233	Substituent Effects on Cooperativity Between Lithium Bonds	International Journal of Quantum Chemistry 115 (2015) -
234	Substituent Effects on Cooperativity Between Lithium Bonds	International Journal of Quantum Chemistry 115 (2015) -
235	Substituent Effects on Cooperativity Between Lithium Bonds	International Journal of Quantum Chemistry 115 (2015) -
236	Effect of cation–π interaction on lithium and halogen bonds: a comparative study	MOLECULAR PHYSICS 113 (2015) -
237	A DFT study of pyrazine derivatives and their Fe complexes in corrosion inhibition process	Journal of Molecular Structure 1086 (2015) -
238	Si-embedded boron-nitride nanotubes as an efficient and metal-free catalyst for NO oxidation	Superlattices and Microstructures 81 (2015) -
239	Mutual influence between anion– and pnicogen bond interactions:The enhancement of P· · ·N and P· · ·O interactions by an anion– bond	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 57 (2015) -
240	Mutual influence between anion– and pnicogen bond interactions:The enhancement of P· · ·N and P· · ·O interactions by an anion– bond	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 57 (2015) -
241	Triphenyltin(IV) adducts of diphosphoryl ligands: structural, electronic and energy aspects from X-ray crystallography and theoretical calculations†	RSC Advances 5 (2015) -
242	Does single-electron chalcogen bond exist? Some theoretical insights	JOURNAL OF MOLECULAR MODELING 21 (2015) -
243	Does single-electron chalcogen bond exist? Some theoretical insights	JOURNAL OF MOLECULAR MODELING 21 (2015) -
244	Exploring σ-hole bonding in XH3Si···HMY (X=H, F, CN; M=Be, Mg; Y=H, F, CH3) complexes: a Btetrel-hydride^ interaction	JOURNAL OF MOLECULAR MODELING 21 (2015) -
245	Exploring σ-hole bonding in XH3Si···HMY (X=H, F, CN; M=Be, Mg; Y=H, F, CH3) complexes: a Btetrel-hydride^ interaction	JOURNAL OF MOLECULAR MODELING 21 (2015) -
246	Intrachain antiferromagnetic exchange in a 1D branched-chain built of two different copper(II) centres interlinked by end-on azido and phenoxo bridges: electron density map, electrochemical and magnetic properties	RSC Advances 5 (2015) -
247	Intrachain antiferromagnetic exchange in a 1D branched-chain built of two different copper(II) centres interlinked by end-on azido and phenoxo bridges: electron density map, electrochemical and magnetic properties	RSC Advances 5 (2015) -
248	An ab initio study on tunability of σ-hole interactions in XHS:PH2Y and XH2P:SHY complexes (X=F, Cl, Br; Y=H,OH, OCH3, CH3, C2H5, and NH2)	JOURNAL OF MOLECULAR MODELING 21 (2015) -
249	An ab initio study on tunability of σ-hole interactions in XHS:PH2Y and XH2P:SHY complexes (X=F, Cl, Br; Y=H,OH, OCH3, CH3, C2H5, and NH2)	JOURNAL OF MOLECULAR MODELING 21 (2015) -
250	Cooperative interaction between hydrogen bond and N···Y interactions (Y = H, Li, F, Cl, and Br): a comparative study	CANADIAN JOURNAL OF CHEMISTRY 93 (2015) -
251	Cooperative interaction between hydrogen bond and N···Y interactions (Y = H, Li, F, Cl, and Br): a comparative study	CANADIAN JOURNAL OF CHEMISTRY 93 (2015) -
252	Theoretical study on cooperative interplay between anion–π and chalcogen-bonding interactions	MOLECULAR PHYSICS 113 (2015) -
253	Theoretical study on cooperative interplay between anion–π and chalcogen-bonding interactions	MOLECULAR PHYSICS 113 (2015) -
254	Metal-Free Decomposition of Formic Acid on Pristine and Carbon-Doped Boron Nitride Fullerene: A DFT Study	JOURNAL OF CLUSTER SCIENCE 26 (2015) 0-0
255	Metal-Free Decomposition of Formic Acid on Pristine and Carbon-Doped Boron Nitride Fullerene: A DFT Study	JOURNAL OF CLUSTER SCIENCE 26 (2015) 0-0
256	Theoretical study of formamide decomposition pathways over (6,0) silicon-carbide nanotube	JOURNAL OF MOLECULAR MODELING 21 (2015) -
257	Theoretical study of formamide decomposition pathways over (6,0) silicon-carbide nanotube	JOURNAL OF MOLECULAR MODELING 21 (2015) -
258	Adsorption and decomposition of formamide over zigzag (n,0) silicon-carbide nanotubes (n = 5–7): Investigation of curvature effects	SURFACE SCIENCE 638 (2015) -
259	Adsorption and decomposition of formamide over zigzag (n,0) silicon-carbide nanotubes (n = 5–7): Investigation of curvature effects	SURFACE SCIENCE 638 (2015) -
260	Enhancement effect of lithium bonding on the strength of π-hole interactions in O 2S···NCLi···NCX and O2S···CNLi···CNX complexes (X = H, F, CN, OH and CH3)	MOLECULAR PHYSICS 113 (2015) -
261	Enhancement effect of lithium bonding on the strength of π-hole interactions in O 2S···NCLi···NCX and O2S···CNLi···CNX complexes (X = H, F, CN, OH and CH3)	MOLECULAR PHYSICS 113 (2015) -
262	Hydrogen generation from methylamine using silicon carbide nanotubes as a dehydrogenation catalyst: A density functional theory study	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 55 (2015) -
263	Hydrogen generation from methylamine using silicon carbide nanotubes as a dehydrogenation catalyst: A density functional theory study	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 55 (2015) -
264	Carbon-Doped (6,0) Single-Walled Boron-Phosphide Nanotubes: A DFT Investigation of Electronic Structure, Surface Electrostatic Potential and QTAIM Analysis	Fullerenes, Nanotubes and Carbon Nanostructures 23 (2015) -
265	Intriguing properties of unusual silicon nanocrystals	RSC Advances 5 (2015) -
266	The interaction energies between glycoluril clip and thiophenol derivatives using density functional theory calculations	Journal of Sulfur Chemistry 36 (2015) -
267	Interplay Between Lithium Bonding and Halogen Bonding in F 3CX···YLi···NCCN and F3CX···NCCN···LiY Complexes (X = Cl, Br; Y = CN, NC)	Physical Chemistry Research 2 (2014) -
268	Theoretical study of the complementarity in halogen–bonded complexes involving nitrogen and halogen as negative sites	JOURNAL OF MOLECULAR MODELING 20 (2014) -
269	Characterization of halogen···halogen interactions in crystalline dihalomethane compounds CH2Cl2,CH2Br2and CH2I2): a theoretical study	JOURNAL OF MOLECULAR MODELING 20 (2014) -
270	Mutual interplay between pnicogen bond and dihydrogen bond in HMH⋯HCN⋯PH2X complexes (M = Be, Mg, Zn; X = H, F, Cl)	Computational and Theoretical Chemistry 1034 (2014) -
271	Exploring lithium bonding interactions between noble-gas hydrides HXeY and LiX molecules (Y = H, CN, NC and X = H, CN, NC, OH, NH2, CH3): A theoretical study	Computational and Theoretical Chemistry 1027 (2014) -
272	A density functional theory study on the adsorption and decomposition of methanol on B12N12fullerene-like nanocage	Superlattices and Microstructures 67 (2014) -
273	A density functional theory study on the adsorption and decomposition of methanol on B12N12fullerene-like nanocage	Superlattices and Microstructures 67 (2014) -
274	Synthesis, structural characterization and DFT calculations of a new one-dimensional diorganotin(IV) derivative ofN-isonicotinyl phosphoramide	POLYHEDRON 71 (2014) -
275	A theoretical study of substitution effects on halogen–π interactions	MOLECULAR PHYSICS 112 (2014) -
276	A DFT study on doping assisted changing of B80electronic structure: Promising candidates for NH3sensor	SENSORS AND ACTUATORS B-CHEMICAL 191 (2014) -
277	Interplay and competition between the lithium bonding and halogen bonding:R3C···XCN···LiCN and R3C···LiCN···XCN as a working model (R=H, CH3;X=Cl, Br)	MOLECULAR PHYSICS 112 (2014) -
278	Cooperative and diminutive interplay between the sodium bonding with hydrogen and dihydrogen bondings in ternary complexes of NaC3N with HMgH and HCN (HNC)	MOLECULAR PHYSICS 112 (2014) -
279	Enhancement effect of lithium bonding on the strength of pnicogen bonds: XH2P···NCLi···NCY as a working model (X=F, Cl; Y=H, F, Cl, CN)	MOLECULAR PHYSICS 112 (2014) -
280	Cooperative effects in hydrogen bond and pnicogen bond: a comparative study	CANADIAN JOURNAL OF CHEMISTRY 92 (2014) -
281	Cooperative effects in hydrogen bond and pnicogen bond: a comparative study	CANADIAN JOURNAL OF CHEMISTRY 92 (2014) -
282	A density functional study of silicon fuller eneendohedral X@Si20F20 and exohedralX-Si20F20 (X¼O2 , S2 , Se2 ) complexes	PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 56 (2014) -
283	A theoretical insight into surface reactivity of nitrogen-doped BC3 nanotubes	PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 59 (2014) -
284	A theoretical insight into surface reactivity of nitrogen-doped BC3 nanotubes	PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 59 (2014) -
285	A theoretical evidence for cooperativity effects in fluorine-centered halogen bonds: linear (FCN)2–7 and (FNC)2–7clusters	Structural Chemistry 25 (2014) -
286	Efficient dehydrogenation of formic acid using Al12N12nanocage: A DFT study	Superlattices and Microstructures 75 (2014) -
287	Efficient dehydrogenation of formic acid using Al12N12nanocage: A DFT study	Superlattices and Microstructures 75 (2014) -
288	A DFT study on the possibility of using boron dehydrogenation catalyst for methanol	APPLIED SURFACE SCIENCE 314 (2014) -
289	A DFT study on the possibility of using boron dehydrogenation catalyst for methanol	APPLIED SURFACE SCIENCE 314 (2014) -
290	Halogen bond interactions enhanced by sodium bonds — Theoretical evidence for cooperative and substitution effects in NCX···NCNa···NCY complexes (X = F, Cl, Br, I; Y = H, F, OH)	CANADIAN JOURNAL OF CHEMISTRY 92 (2014) -
291	Halogen bonds enhanced byσ-hole andπ-hole interactions:a comparative study on cooperativity and competition effects between X∙∙∙N and S∙∙∙N interactions in H3N∙∙∙XCN∙∙∙SF2 and H3N∙∙∙XCN∙∙∙SO2complexes (X=F, Cl, Br and I)	JOURNAL OF MOLECULAR MODELING 20 (2014) -
292	Enhanced chemiluminescence of the luminol–KMnO4 system by CuO nanosheets and its application for determination of meropenem in water and human serum	JOURNAL OF LUMINESCENCE 142 (2014) -
293	Synthesis of the glycoluril derivatives by the HZSM-5 nanozeolite as a catalyst	Green Chemistry Letters and Reviews 7 (2014) 0-0
294	Methylamine adsorption and decomposition on B12N12nanocage: A density functional theory study	SURFACE SCIENCE 626 (2014) -
295	Methylamine adsorption and decomposition on B12N12nanocage: A density functional theory study	SURFACE SCIENCE 626 (2014) -
296	A DFT Study of Hydrogen Adsorption on Ln@B16N16Fullerene-Like Nanocage (Ln: La, Gd and Lu)	Fullerenes, Nanotubes, and Carbon Nanostructures 22 (2014) -
297	Cooperative interaction between π-hole and single-electron σ-hole interactions in O2S···NCX···CH3 and O2Se···NCX···CH3 complexes (X = F, Cl, Br and I)	MOLECULAR PHYSICS 112 (2014) -
298	Electronic structure and surface reactivity of BC3 nanotubes from first-principle calculations	Structural Chemistry 25 (2014) -
299	On the strength and nature of intermolecular X···O interactions in CF 2ClBr−O3complexes (X = F, Cl, Br): an ab initio investigation	CANADIAN JOURNAL OF CHEMISTRY 92 (2014) -
300	A theoretical study on surface reactivity of fluorinated (n,0) and (n,n) carbon nanotubes (n=3–6)	CANADIAN JOURNAL OF CHEMISTRY 92 (2014) -
301	A theoretical study on surface reactivity of fluorinated (n,0) and (n,n) carbon nanotubes (n=3–6)	CANADIAN JOURNAL OF CHEMISTRY 92 (2014) -
302	CNXeCl andCNXeBr species as halogen bond donors: a quantum chemical study on the structure, properties, and nature of halogen···nitrogen interactions	JOURNAL OF MOLECULAR MODELING 20 (2014) -
303	Mutual influence between conventional and unconventional lithium bonds	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 49 (2014) -
304	A Computational Study of 1:1 and 1:2 Complexes of Naphthalene with Dimethyl Ether	ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS 228 (2014) 0-0
305	A theoretical evidence for mutual inﬂuence between SN(C) and hydrogen/lithium/halogen bonds: competition and interplay between p-hole and r-hole interactions	Structural Chemistry 25 (2014) -
306	A theoretical evidence for mutual inﬂuence between SN(C) and hydrogen/lithium/halogen bonds: competition and interplay between p-hole and r-hole interactions	Structural Chemistry 25 (2014) -
307	Potential of C-doped boron nitride fullerene as a catalyst for methanol dehydrogenation	COMPUTATIONAL MATERIALS SCIENCE 92 (2014) 172-177
308	Potential of C-doped boron nitride fullerene as a catalyst for methanol dehydrogenation	COMPUTATIONAL MATERIALS SCIENCE 92 (2014) 172-177
309	Substituent effects on cooperativity of pnicogen bonds	JOURNAL OF MOLECULAR MODELING 20 (2014) -
310	Substituent effects on cooperativity of pnicogen bonds	JOURNAL OF MOLECULAR MODELING 20 (2014) -
311	Cooperativity effects betweenσ-hole interactions: a theoretical evidence for mutual influence between chalcogen bond and halogen bond interactions in F2S···NCX···NCY complexes (X=F, Cl, Br, I; Y=H, F, OH)	MOLECULAR PHYSICS 112 (2014) -
312	An ab initio study on the concerted interaction between chalcogen and pnicogen bonds	JOURNAL OF MOLECULAR MODELING 20 (2014) -
313	An ab initio study on the concerted interaction between chalcogen and pnicogen bonds	JOURNAL OF MOLECULAR MODELING 20 (2014) -
314	Halogen-Bond Interactions Enhanced by Charge-Assisted Hydrogen Bonds: An Ab Initio Study	BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 8 (2014) -
315	Halogen-Bond Interactions Enhanced by Charge-Assisted Hydrogen Bonds: An Ab Initio Study	BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 8 (2014) -
316	Erratum to: Cooperativity between fluorine-centered halogen bonds: investigation of substituent effects	JOURNAL OF MOLECULAR MODELING 19 (2013) -
317	Erratum to: Cooperativity between fluorine-centered halogen bonds: investigation of substituent effects	JOURNAL OF MOLECULAR MODELING 19 (2013) -
318	A Theoretical Survey on Strength and Characteristics of F···F, Br···O and Br···Br Interactions in Solid Phase	Physical Chemistry Research 1 (2013) -
319	One-pot synthesis, FT-IR and density functional method (DFT) studies on N-benzyl-N-ethyl-N-[5-nitro-2-(1,1,3,3-Tetramethylbutylamino)-1-benzofuran-3-yl]amine	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 116 (2013) -
320	A theoretical investigation of the characteristics of hydrogen/halogen bonding interactions in dibromo-nitroaniline	JOURNAL OF MOLECULAR MODELING 19 (2013) -
321	The response of selected isomers of B80 buckyball toward NH3 adsorption: a density functional theory investigation	Structural Chemistry 24 (2013) -
322	Nitrogen-doping improves surface reactivity of carbon nanocone	Superlattices and Microstructures 62 (2013) -
323	Theoretical study of the interplay between halogen bond and lithium–p interactions: Cooperative and diminutive effects	Chemical Physics Letters 588 (2013) -
324	Theoretical study of the interplay between halogen bond and lithium–p interactions: Cooperative and diminutive effects	Chemical Physics Letters 588 (2013) -
325	Periodic mesoporous organosilica with ionic liquid framework as a anovel fiber coating for headspace solid-phase microextraction of ofpolycyclic aromatic hydrocarbons	ANALYTICA CHIMICA ACTA 804 (2013) -
326	Competition and interplay between the lithium bonding and hydrogen bonding: R3C···HY···LiYand R3C···LiY···HY triads as a working model (R=H, CH3; Y=CN, NC)	JOURNAL OF MOLECULAR MODELING 19 (2013) -
327	Exploring surface reactivity of phosphorous-doped (6,0) and (4,4) BC3 nanotubes: a DFT study	JOURNAL OF MOLECULAR MODELING 19 (2013) -
328	A quantum chemistry study on surface reactivity of pristine and carbon-substituted Al Nnanotubes	PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 53 (2013) -
329	HRgCN and HRgNC as halogen bond acceptors (Rg = Kr and Xe): A theoretical study upon strength and nature of halogen nitrogen and halogen carbon interactions	Computational and Theoretical Chemistry 1020 (2013) -
330	A DFT study on carbon-doping at different sites of (8, 0) boron nitride nanotube	Structural Chemistry 24 (2013) -
331	Cooperative effects in cyclic LiCN and HCN clusters: A comparative study	Computational and Theoretical Chemistry 1022 (2013) -
332	Theoretical insight into cooperativity in lithium-bonded complexes: Linear clusters of LiCN and LiNC	Chemical Physics Letters 577 (2013) -
333	Cooperative effects in pnicogen bonding: (PH2F)2–7and (PH2Cl)2–7clusters	Chemical Physics Letters 609 (2013) -
334	Nitrogen-doped (6,0) and (4,4) single-walled SiC nanotubes: A DFT study on surface reactivity and NMR parameters	Superlattices and Microstructures 60 (2013) -
335	A DFT investigation on hydrogen- and halogen-bonding interactions in dichloroacetic acid: application of NMR-GIAO and Bader theories	Structural Chemistry 24 (2013) -
336	A DFT investigation on basis set size and hydrogen-bonding effects on 17O and 2H NQR parameters	JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 12 (2013) -
337	A DFT study on electronic structure and local reactivity descriptors of pristine and carbon-substituted AlN nanotubes	CANADIAN JOURNAL OF CHEMISTRY 91 (2013) 0-0
338	A comparative study on carbon/silicon doping effects on electronic structure and surface electrostatic potential of (6,0) boron-nitride nanotube: a DFT investigation	Structural Chemistry 24 (2013) -
339	Influence of oxygen/sulfur-termination on electronic structure and surface electrostatic potential of (6,0) carbon nanotube: a DFT study	Structural Chemistry 24 (2013) -
340	Characteristics and nature of the halogen-bonding interactions between CCl3F and ozone: a supermolecular and SAPT study	MOLECULAR PHYSICS 111 (2013) -
341	Nitrogen-doped (6, 0) carbon nanotubes: A comparative DFT study based on surface reactivity descriptors	Computational and Theoretical Chemistry 1015 (2013) -
342	Toward understanding the role of water molecules in the uptake of nitrosyl hydride by sulfuric acid aerosols: A computational study	Computational and Theoretical Chemistry 1017 (2013) -
343	A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies	JOURNAL OF MOLECULAR MODELING 19 (2013) -
344	Revealing substitution effect on the strength and nature of halogen-hydride interactions: a theoretical study	JOURNAL OF MOLECULAR MODELING 19 (2013) -
345	Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective	JOURNAL OF MOLECULAR MODELING 19 (2013) -
346	Investigation into the nature of interactions in aspirin–water clusters including SAPT, AIM and NBO theories	MOLECULAR SIMULATION 39 (2013) -
347	Theoretical study on cooperative effects between X⋯N and X⋯Carbene halogen bonds (X=F,Cl,Br and I)	JOURNAL OF MOLECULAR MODELING 19 (2013) -
348	Theoretical study on cooperative effects between X⋯N and X⋯Carbene halogen bonds (X=F,Cl,Br and I)	JOURNAL OF MOLECULAR MODELING 19 (2013) -
349	Investigation of H-bonding and halogen-bonding effectsin dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis	JOURNAL OF MOLECULAR MODELING 18 (2012) -
350	A theoretical study on H-bonding interactions in maleic acid: calculated 17O, 1H NMR parameters and QTAIM analysis	MOLECULAR SIMULATION 38 (2012) -
351	A theoretical investigation on the nature of Cl...N and Br...N halogen bonds in FAArAX NCY complexes (X = Cl, Br and Y = H, F, Cl, Br, OH, NH2, CH3 and CN)	Computational and Theoretical Chemistry 997 (2012) -
352	A theoretical investigation on geometry and electronic structure of small FemSn nanoclusters (1 m,n 4)	Computational and Theoretical Chemistry 1001 (2012) -
353	A theoretical study on bonding and energy aspects of LnL3Y 3 and [LnL3 H2O]3Y complexes (Ln^La, Eu, Gd, L u; L^b-diketone, b-dithioketone, b-diphosphine oxide)	MOLECULAR PHYSICS 110 (2012) -
354	Structure, bonding, electronic and energy aspects of a new family of early lanthanide (La, Ce and Nd) complexes with phosphoric triamides: Insights from experimental and DFT studies	DALTON TRANSACTIONS 41 (2012) -
355	DFT study of 17O, 1H and 13C NMR chemical shifts in two forms of native cellulose, Iα and Iβ	CARBOHYDRATE RESEARCH 347 (2012) 0-0
356	Symmetry-adapted perturbation theory study forsome magnesium complexes	CANADIAN JOURNAL OF CHEMISTRY 90 (2012) -
357	Characteristics and nature of halogen bonds in linear clusters of NCX (X^Cl, and Br): an ab initio, NBO and QTAIM study	MOLECULAR PHYSICS 109 (2011) -
358	Intra- and inter-molecular interactions in salicylic acid — Theoretical calculations of 17O and 1H chemical shielding tensors and QTAIM analysis	CANADIAN JOURNAL OF CHEMISTRY 89 (2011) -
359	Characteristics and nature of the intermolecular interactions in boron-bonded complexes with carbene as electron donor: an ab initio, SAPTand QTAIM study	JOURNAL OF MOLECULAR MODELING (2011) -
360	A theoretical investigation of hydrogen bonding effects on oxygen and hydrogen chemical shielding tensors of aspirin	Structural Chemistry 22 (2011) -
361	Characterization of Intermolecular Interactions in Crystalline Aspirin: A Computational NQR Study	International Journal of Quantum Chemistry online (2011) -
362	Characterization of O–H . . . O interactions in linear and cyclic clusters of boric acid: An ab initio, DFT, QTAIM and NBO study	Computational and Theoretical Chemistry 974 (2011) -

مهدی اسرافیلی دیزجی