Application of a universal force field to main group compounds

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24. E. E. Oguzie, S. G. Wang, Y. Li and F. H. Wang . Influence of Iron Microstructure on Corrosion Inhibitor Performance in Acidic Media. The Journal of Physical Chemistry C 2009, 113 (19) , 8420-8429. https://doi.org/10.1021/jp9015257
25. Sylwia Gawȩda, Graẑyna Stochel and Konrad Szaciłowski. Photosensitization and Photocurrent Switching in Carminic Acid/Titanium Dioxide Hybrid Material. The Journal of Physical Chemistry C 2008, 112 (48) , 19131-19141. https://doi.org/10.1021/jp804700d
26. Deborah Zorn, Victor S.-Y. Lin, Marek Pruski and Mark S. Gordon. An Interface between the Universal Force Field and the Effective Fragment Potential Method. The Journal of Physical Chemistry B 2008, 112 (40) , 12753-12760. https://doi.org/10.1021/jp8049729
27. S. Choomwattana, T. Maihom, P. Khongpracha, M. Probst and J. Limtrakul . Structures and Mechanisms of the Carbonyl-ene Reaction between MOF-11 Encapsulated Formaldehyde and Propylene: An ONIOM Study. The Journal of Physical Chemistry C 2008, 112 (29) , 10855-10861. https://doi.org/10.1021/jp8021437
28. Takashi Uemura, Satoshi Horike, Kana Kitagawa, Motohiro Mizuno, Kazunaka Endo, Silvia Bracco, Angiolina Comotti, Piero Sozzani, Masataka Nagaoka and Susumu Kitagawa. Conformation and Molecular Dynamics of Single Polystyrene Chain Confined in Coordination Nanospace. Journal of the American Chemical Society 2008, 130 (21) , 6781-6788. https://doi.org/10.1021/ja800087s
29. José M. Fraile, José I. García, Gonzalo Jiménez-Osés, José A. Mayoral and Marta Roldán. Surface Confinement Effects on Enantioselective Cyclopropanation. Reactions with Supported Chiral 8-Oxazolinylquinoline−Copper Complexes. Organometallics 2008, 27 (10) , 2246-2251. https://doi.org/10.1021/om7010408
30. Zhenhai Xiong,, Yang Liu, and, Huai Sun. Electrostatic and Covalent Contributions in the Coordination Bonds of Transition Metal Complexes. The Journal of Physical Chemistry A 2008, 112 (11) , 2469-2476. https://doi.org/10.1021/jp710217p
31. Manuel Urbano-Cuadrado,, Jorge J. Carbó,, Ana G. Maldonado, and, Carles Bo. New Quantum Mechanics-Based Three-Dimensional Molecular Descriptors for Use in QSSR Approaches:  Application to Asymmetric Catalysis. Journal of Chemical Information and Modeling 2007, 47 (6) , 2228-2234. https://doi.org/10.1021/ci700181v
32. Patrick Brocorens,, Roberto Lazzaroni, and, Jean-Luc Brédas. Molecular Modeling Simulations of the Morphology of Polyphenylene Dendrimers. The Journal of Physical Chemistry B 2007, 111 (31) , 9218-9227. https://doi.org/10.1021/jp068868k
33. Alejandro L. Briseno,, Stefan C. B. Mannsfeld,, Xianmao Lu,, Yujie Xiong,, Samson A. Jenekhe,, Zhenan Bao, and, Younan Xia. Fabrication of Field-Effect Transistors from Hexathiapentacene Single-Crystal Nanowires. Nano Letters 2007, 7 (3) , 668-675. https://doi.org/10.1021/nl0627036
34. Maciej Hebda,, Grażyna Stochel,, Konrad Szaciłowski, and, Wojciech Macyk. Optoelectronic Switches Based on Wide Band Gap Semiconductors. The Journal of Physical Chemistry B 2006, 110 (31) , 15275-15283. https://doi.org/10.1021/jp061262b
35. Francisco Montilla,, Agustín Galindo,, Román Andrés,, Marta Córdoba,, Ernesto de Jesús, and, Carles Bo. Carbosilane Dendrons as Solubilizers of Metal Complexes in Supercritical Carbon Dioxide. Organometallics 2006, 25 (17) , 4138-4143. https://doi.org/10.1021/om060303n
36. Encarnación Ruiz-Agudo,, Carlos Rodriguez-Navarro, and, Eduardo Sebastián-Pardo. Sodium Sulfate Crystallization in the Presence of Phosphonates:  Implications in Ornamental Stone Conservation. Crystal Growth & Design 2006, 6 (7) , 1575-1583. https://doi.org/10.1021/cg050503m
37. Devin N. Sears,, Roderick E. Wasylishen, and, Takahiro Ueda. Grand Canonical Monte Carlo Simulations of the 129Xe NMR Line Shapes of Xenon Adsorbed in (±)-[Co(en)3]Cl3. The Journal of Physical Chemistry B 2006, 110 (23) , 11120-11127. https://doi.org/10.1021/jp061655a
38. Antonio Macchiarulo,, Gabriele Costantino,, Mirco Meniconi,, Karin Pleban,, Gerhard Ecker,, Daniele Bellocchi, and, Roberto Pellicciari. Insights into Phenylalanine Derivatives Recognition of VLA-4 Integrin:  From a Pharmacophoric Study to 3D-QSAR and Molecular Docking Analyses. Journal of Chemical Information and Computer Sciences 2004, 44 (5) , 1829-1839. https://doi.org/10.1021/ci049914l
39. Kevin M. Rosso,, Dayle M. A. Smith,, Zheming Wang,, Calvin C. Ainsworth, and, Jim K. Fredrickson. Self-Exchange Electron Transfer Kinetics and Reduction Potentials for Anthraquinone Disulfonate. The Journal of Physical Chemistry A 2004, 108 (16) , 3292-3303. https://doi.org/10.1021/jp037134u
40. P. M. Kroonenberg,, W. J. Dunn III, and, J. J. F. Commandeur. Consensus Molecular Alignment Based on Generalized Procrustes Analysis. Journal of Chemical Information and Computer Sciences 2003, 43 (6) , 2025-2032. https://doi.org/10.1021/ci0302916
41. Anouk Gaudel-Siri,, Patrick Brocorens,, Didier Siri,, Fabrice Gardebien,, Jean-Luc Brédas, and, Roberto Lazzaroni. Molecular Dynamics Study of ε-Caprolactone Intercalated in Wyoming Sodium Montmorillonite. Langmuir 2003, 19 (20) , 8287-8291. https://doi.org/10.1021/la034491n
42. Adam J. Dickie,, Ashok K. Kakkar, and, Michael A. Whitehead. Molecular Modeling of Self-Assembled Alkynyl Thin Films:  Elucidation of Monolayer Structure from Small, Calculated Symmetry Units. Langmuir 2002, 18 (15) , 5657-5660. https://doi.org/10.1021/la0258392
43. Pradip,, Beena Rai, and, T. K. Rao, , Shailaja Krishnamurthy and, R. Vetrivel, , J. Mielczarski and, J. M. Cases. Molecular Modeling of Interactions of Diphosphonic Acid Based Surfactants with Calcium Minerals. Langmuir 2002, 18 (3) , 932-940. https://doi.org/10.1021/la010625q
44. E. Zurek and, T. Ziegler*. A Combined Quantum Mechanical and Statistical Mechanical Study of the Equilibrium of Trimethylaluminum (TMA) and Oligomers of (AlOCH3)n Found in Methylaluminoxane (MAO) Solution. Inorganic Chemistry 2001, 40 (14) , 3279-3292. https://doi.org/10.1021/ic001444z
45. E. Zurek,, T. K. Woo,, T. K. Firman, and, T. Ziegler. Modeling the Dynamic Equilibrium between Oligomers of (AlOCH3)n in Methylaluminoxane (MAO). A Theoretical Study Based on a Combined Quantum Mechanical and Statistical Mechanical Approach. Inorganic Chemistry 2001, 40 (2) , 361-370. https://doi.org/10.1021/ic000845b
46. Jeanne M. Sirovatka and, Richard G. Finke. Coenzyme B12 Axial-Base Chemical Precedent Studies. Adenosylcobinamide Plus Sterically Hindered Axial-Base Co−C Bond Cleavage Product and Kinetic Studies:  Evidence for the Dominance of Axial-Base Transition-State Effects and for Co−N(Axial-Base) Distance-Dependent, Competing σ and π Effects. Inorganic Chemistry 1999, 38 (8) , 1697-1707. https://doi.org/10.1021/ic980608x
47. Christian S. Bahn,, Agnes Tan, and, Suzanne Harris. Bonding in Mo3M‘S4 Cubane-Type Clusters:  Variations in Electronic Structure When M‘ Is a Main Group or Transition Metal. Inorganic Chemistry 1998, 37 (11) , 2770-2778. https://doi.org/10.1021/ic9712378
48. Vivian L. Slager,, Hai-Chou Chang,, Yoo Joong Kim, and, Jiri Jonas. High-Pressure Raman Noncoincidence Effect and Conformation of Alkyl Side Chain in Alkyl Benzoates. The Journal of Physical Chemistry B 1997, 101 (47) , 9774-9781. https://doi.org/10.1021/jp9718966
49. Jutta Hahn,, Clark R. Landis,, Vladimir A. Nasluzov,, Konstantin M. Neyman, and, Notker Rösch. Steric Effects on Dinitrogen Cleavage by Three-Coordinate Molybdenum(III) Complexes:  A Molecular Mechanics Study. Inorganic Chemistry 1997, 36 (18) , 3947-3951. https://doi.org/10.1021/ic961466e
50. Christine Blonski,, Andrew W. Myers,, Michael Palmer,, Suzanne Harris, and, William D. Jones. Structure of Metallathiacycles:  Planar vs Nonplanar Geometries. A Theoretical and Experimental Investigation. Organometallics 1997, 16 (17) , 3819-3827. https://doi.org/10.1021/om970416u
51. Michael Palmer,, Kay Carter, and, Suzanne Harris. Structure, Bonding, and Reactivity in Transition-Metal-Inserted Thiophene Complexes. Organometallics 1997, 16 (11) , 2448-2459. https://doi.org/10.1021/om960707n
52. Hiroyuki Oku,, Norikazu Ueyama, and, Akira Nakamura. Association of Oxo−Molybdenum Dithiolene Complexes with a Multiamide Additive and Its Influence on the Ease of O-Atom Transfer. Inorganic Chemistry 1997, 36 (7) , 1504-1516. https://doi.org/10.1021/ic951277g
53. Thomas Cleveland and, Clark R. Landis. Valence Bond Concepts Applied to the Molecular Mechanics Description of Molecular Shapes. 2. Applications to Hypervalent Molecules of the P-Block. Journal of the American Chemical Society 1996, 118 (25) , 6020-6030. https://doi.org/10.1021/ja9506521
54. M. Shaharyar Wani, Uzma Anjum, Tuhin S. Khan, Rajendra S. Dhaka, M. Ali Haider. Understanding Na-Ion Transport in NaxV4O10 Electrode Material for Sodium-Ion Batteries. Journal of Electronic Materials 2021, 50 (4) , 1794-1799. https://doi.org/10.1007/s11664-020-08563-3
55. Shusheng Meng, Yuhu Zuo, Hongjin Fu, Weitao Lu, Shuqiong Xu, Yunfang Li, Hongyu Tian. Nanoscrolls made from boron nitride nanotubes with helical fissure. Molecular Simulation 2021, , 1-8. https://doi.org/10.1080/08927022.2021.1872789
56. Chidiebere A. Maduabuchi, Demian I. Njoku, Obike I. Anthony, Simeon C. Nwanonenyi, Christogonus Akalezi, Adindu Blessing, Emeka E. Oguzie. Experimental and Theoretical Studies on the Protective Effect of a Biomass Corrosion Inhibitor ( vigna radiata) on Mild Steel in Acidic Medium. Electroanalysis 2020, 32 (12) , 3117-3130. https://doi.org/10.1002/elan.202060378
57. Nii Amah Dagadu, Shahram Ajori, Yaw Delali Bensah, Kwabena Kan-Dapaah, Stephen Kofi Armah, Boateng Onwona-Agyeman, Abu Yaya. Stacking Interactions of Poly Para-Phenylene Vinylene Oligomers with Graphene and Single-Walled Carbon Nanotubes: A Molecular Dynamics Approach. Molecules 2020, 25 (20) , 4812. https://doi.org/10.3390/molecules25204812
58. Wenyan Shi, Hui Cang, Wei Xu, Rong Shao, Xiuhua Yan, Chuan-Wen Liu, Cheng-Lung Chen. Dynamic behavior in lithium ion/graphene/propylene carbonate electrolyte systems through molecular dynamics simulation. Computational Materials Science 2020, 174 , 109496. https://doi.org/10.1016/j.commatsci.2019.109496
59. Rashmi Saini, Sunita Negi. Charge calculation studies done on an end-functionalized double-walled carbon nanotube using MOPAC. Indian Journal of Physics 2020, 94 (2) , 189-194. https://doi.org/10.1007/s12648-019-01473-z
60. Mumtaz A. Quraishi, Dheeraj S. Chauhan, Viswanathan S. Saji. Computational methods of inhibitor evaluation. 2020,,, 59-86. https://doi.org/10.1016/B978-0-12-818558-2.00003-5
61. Sadhya Gulati, Zainab Tabassum, Udo Schwingenschlogl, Eldhose Iype. Molecular dynamics simulation of dehydration of salt hydrates (MgSO4·7H2O and ZnSO4·7H2O). Materials Today: Proceedings 2020, 28 , 1013-1017. https://doi.org/10.1016/j.matpr.2019.12.341
62. M.J. Ungerer, C.G.C.E. van Sittert, D.J. van der Westhuizen, H.M. Krieg. DFT modelling of tantalum pentafluoride extraction with phosphorus-based extractants – A molecular dynamics study. Journal of Physics and Chemistry of Solids 2019, 135 , 109121. https://doi.org/10.1016/j.jpcs.2019.109121
63. Shuting Zhuang, Yong Liu, Jianlong Wang. Mechanistic insight into the adsorption of diclofenac by MIL-100: Experiments and theoretical calculations. Environmental Pollution 2019, 253 , 616-624. https://doi.org/10.1016/j.envpol.2019.07.069
64. Alexander E. Kobryn, Sergey Gusarov, Karthik Shankar. Multiscale modeling of active layer of hybrid organic-inorganic solar cells for photovoltaic applications by means of density functional theory and integral equation theory of molecular liquids. Journal of Molecular Liquids 2019, 289 , 110997. https://doi.org/10.1016/j.molliq.2019.110997
65. M. A. Migahed, Ahmed Nasser, H. Elfeky, M. M. EL-Rabiei. The synthesis and characterization of benzotriazole-based cationic surfactants and the evaluation of their corrosion inhibition efficiency on copper in seawater. RSC Advances 2019, 9 (46) , 27069-27082. https://doi.org/10.1039/C9RA04461B
66. Jun Qiu, Guoqing Li, Dongliang Liu, Shan Jiang, Guifang Wang, Ping Chen, Xiangnan Zhu, Geng Yao, Xiaodong Liu, Xianjun Lyu. Effect of Layer Charge Density on Hydration Properties of Montmorillonite: Molecular Dynamics Simulation and Experimental Study. International Journal of Molecular Sciences 2019, 20 (16) , 3997. https://doi.org/10.3390/ijms20163997
67. Jun Qiu, Guoqing Li, Dongliang Liu, Shan Jiang, Guifang Wang, Ping Chen, Xiangnan Zhu, Xiaoqiang Cao, Xianjun Lyu. Effect of Layer Charge Characteristics on the Distribution Characteristics of H2O and Ca2+ in Ca-Montmorillonites Interlayer Space: Molecular Dynamics Simulation. Materials 2019, 12 (14) , 2318. https://doi.org/10.3390/ma12142318
68. Xu Hua, Li Wang, Shanshui Yang. Molecular Dynamics Simulation of Improving the Physical Properties of Polytetrafluoroethylene Cable Insulation Materials by Boron Nitride Nanoparticle under Moisture-Temperature-Electric Fields Conditions. Polymers 2019, 11 (6) , 971. https://doi.org/10.3390/polym11060971
69. Amin Thawabteh, Filomena Lelario, Laura Scrano, Sabino A. Bufo, Stefanie Nowak, Maik Behrens, Antonella Di Pizio, Masha Y. Niv, Rafik Karaman. Bitterless guaifenesin prodrugs-design, synthesis, characterization, in vitro kinetics, and bitterness studies. Chemical Biology & Drug Design 2019, 93 (3) , 262-271. https://doi.org/10.1111/cbdd.13409
70. I. B. Obot, K. Haruna, T. A. Saleh. Atomistic Simulation: A Unique and Powerful Computational Tool for Corrosion Inhibition Research. Arabian Journal for Science and Engineering 2019, 44 (1) , 1-32. https://doi.org/10.1007/s13369-018-3605-4
71. Weiwei Zhang, Huijing Li, Yanchao Wu, Qi Luo, Huanhuan Liu, Lin Niu. Adsorption Activity and Molecular Dynamics Study on Anti-corrosion Mechanism of Q235 Steel. Chemical Research in Chinese Universities 2018, 34 (5) , 817-822. https://doi.org/10.1007/s40242-018-7349-1
72. Tianyu Gao, John R. Kitchin. Modeling palladium surfaces with density functional theory, neural networks and molecular dynamics. Catalysis Today 2018, 312 , 132-140. https://doi.org/10.1016/j.cattod.2018.03.045
73. Jindřich Fanfrlík, Adam Pecina, Jan Řezáč, Pavel Hobza, Martin Lepšík. Quantum Mechanical and Molecular Mechanical Calculations on Substituted Boron Clusters and Their Interactions with Proteins. 2018,,, 126-138. https://doi.org/10.1002/9781119275602.ch1.6
74. Harald Lanig. Molecular Mechanics. 2018,,, 279-300. https://doi.org/10.1002/9783527816880.ch8_02
75. Colin C. Seaton, Rayan R. Thomas, Eman A. A. Essifaow, Elisa Nauha, Tasnim Munshi, Ian J. Scowen. Structural motifs in salts of sulfathiazole: implications for design of salt forms in pharmaceuticals APIs. CrystEngComm 2018, 20 (24) , 3428-3434. https://doi.org/10.1039/C8CE00606G
76. Carla Fernandes, Andreia Palmeira, Inês Ramos, Carlos Carneiro, Carlos Afonso, Maria Tiritan, Honorina Cidade, Paula Pinto, M. Saraiva, Salette Reis, Madalena Pinto. Chiral Derivatives of Xanthones: Investigation of the Effect of Enantioselectivity on Inhibition of Cyclooxygenases (COX-1 and COX-2) and Binding Interaction with Human Serum Albumin. Pharmaceuticals 2017, 10 (4) , 50. https://doi.org/10.3390/ph10020050
77. Léonard Jaillet, Svetlana Artemova, Stephane Redon. IM-UFF: Extending the universal force field for interactive molecular modeling. Journal of Molecular Graphics and Modelling 2017, 77 , 350-362. https://doi.org/10.1016/j.jmgm.2017.08.023
78. James D. Kubicki, Daniel Tunega, Stephan Kraemer. A density functional theory investigation of oxalate and Fe(II) adsorption onto the (010) goethite surface with implications for ligand- and reduction-promoted dissolution. Chemical Geology 2017, 464 , 14-22. https://doi.org/10.1016/j.chemgeo.2016.08.010
79. Sergey A. Peshkov, Sergey L. Khursan. Complexation of the Zn, Co, Cd, and Pb ions by metallothioneins: A QM/MM simulation. Computational and Theoretical Chemistry 2017, 1106 , 1-6. https://doi.org/10.1016/j.comptc.2017.02.029
80. Amira Abdelrasoul, Hongyu Zhang, Chil-Hung Cheng, Huu Doan. Applications of molecular simulations for separation and adsorption in zeolites. Microporous and Mesoporous Materials 2017, 242 , 294-348. https://doi.org/10.1016/j.micromeso.2017.01.038
81. Hyunjun Ji, Yousung Jung. Artificial neural network for the configuration problem in solids. The Journal of Chemical Physics 2017, 146 (6) , 064103. https://doi.org/10.1063/1.4974928
82. K.M. Liew, Jian-Wei Yan, Lu-Wen Zhang. Classical Molecular Dynamics Simulations. 2017,,, 49-139. https://doi.org/10.1016/B978-0-323-43137-8.00003-2
83. Mostakim SK, Maciej Grzywa, Dirk Volkmer, Shyam Biswas. Zr(IV) and Ce(IV)-based metal-organic frameworks incorporating 4-carboxycinnamic acid as ligand: Synthesis and properties. Microporous and Mesoporous Materials 2017, 237 , 275-281. https://doi.org/10.1016/j.micromeso.2016.09.034
84. Bipin Bihari Mahapatra, Ramani Ranjan Mishra, Ashish Kumar Sarangi. Synthesis, characterisation, XRD, molecular modelling and potential antibacterial studies of Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II) complexes with bidentate azodye ligand. Journal of Saudi Chemical Society 2016, 20 (6) , 635-643. https://doi.org/10.1016/j.jscs.2013.07.002
85. Jacob R. Boes, Mitchell C. Groenenboom, John A. Keith, John R. Kitchin. Neural network and ReaxFF comparison for Au properties. International Journal of Quantum Chemistry 2016, 116 (13) , 979-987. https://doi.org/10.1002/qua.25115
86. Chinonso Blessing Adindu, Emeka Emmanuel Oguzie, Cynthia E. Ogukwe. Corrosion Inhibition of Mild Steel in 0.5 M H2SO4 Using Ethanol Extract of Funtumia elastica. International Letters of Chemistry, Physics and Astronomy 2016, 68 , 24-38. https://doi.org/10.18052/www.scipress.com/ILCPA.68.24
87. Zhong-Zhi Yang, Xiao-Ting Lin, Dong-Xia Zhao. Fast calculation of molecular total energy with ABEEMσπ/MM method – For some series of organic molecules and peptides. Chemical Physics 2016, 472 , 24-35. https://doi.org/10.1016/j.chemphys.2016.03.004
88. Svetlana Artemova, Léonard Jaillet, Stephane Redon. Automatic molecular structure perception for the universal force field. Journal of Computational Chemistry 2016, 37 (13) , 1191-1205. https://doi.org/10.1002/jcc.24309
89. Alexander Kobryn, Sergey Gusarov, Karthik Shankar. The Effect of Molecular Structure and Environment on the Miscibility and Diffusivity in Polythiophene-Methanofullerene Bulk Heterojunctions: Theory and Modeling with the RISM Approach. Polymers 2016, 8 (4) , 136. https://doi.org/10.3390/polym8040136
90. M. Shariyat, Z. Sarvi, M. Asgari. A unit-cell-based three-dimensional molecular mechanics analysis for buckling load, effective elasticity and Poisson's ratio determination of the nanosheets. Molecular Simulation 2016, 42 (5) , 353-369. https://doi.org/10.1080/08927022.2015.1054282
91. F.E. Awe, S.O. Idris, M. Abdulwahab, E.E. Oguzie, . Theoretical and experimental inhibitive properties of mild steel in HCl by ethanolic extract of Boscia senegalensis. Cogent Chemistry 2015, 1 (1) , 1112676. https://doi.org/10.1080/23312009.2015.1112676
92. Yu Liu, Fangyuan Guo, Jun Hu, Shuangliang Zhao, Honglai Liu, Ying Hu. Screening of desulfurization adsorbent in metal–organic frameworks: A classical density functional approach. Chemical Engineering Science 2015, 137 , 170-177. https://doi.org/10.1016/j.ces.2015.06.036
93. Xiaoxue Sun, Yuzhu Sun, Jianguo Yu. Cooling crystallization of aluminum sulfate in pure water modulated by sodium dodecylbenzenesulfonate. Crystal Research and Technology 2015, 50 (8) , 682-687. https://doi.org/10.1002/crat.201500116
94. Zong-Yan Zhao, Wen Yang, Pei-Zhi Yang. Electronic structure and optical properties of B/P-doped amorphous Si calculated by first-principles. Journal of Alloys and Compounds 2015, 638 , 59-66. https://doi.org/10.1016/j.jallcom.2015.02.134
95. Mirna Pons-Jiménez, Rodolfo Cisneros-Dévora, Rodolfo Gómez-Balderas, Rocío Cartas-Rosado, Raúl Oviedo-Roa, Hiram I. Beltrán, Eduardo Buenrostro-González, Jorge García-Martínez, Luis-S. Zamudio-Rivera, José-Manuel Martínez-Magadán. Supramolecular pairing among heteroaromatic compounds and the cationic surfactant C12TAC. Fuel 2015, 149 , 174-183. https://doi.org/10.1016/j.fuel.2014.08.042
96. Maduabuchi A. Chidiebere, Emeka E. Oguzie, Li Liu, Ying Li, Fuhui Wang. Ascorbic acid as corrosion inhibitor for Q235 mild steel in acidic environments. Journal of Industrial and Engineering Chemistry 2015, 26 , 182-192. https://doi.org/10.1016/j.jiec.2014.11.029
97. Dominique Costa, Philippe Marcus. Adsorption of Organic Inhibitor Molecules on Metal and Oxidized Surfaces Studied by Atomistic Theoretical Methods. 2015,,, 125-156. https://doi.org/10.1002/9781119057666.ch5
98. Xiaoxue Sun, Yuzhu Sun, Jianguo Yu. Crystal structure of aluminum sulfate hexadecahydrate and its morphology. Crystal Research and Technology 2015, 50 (4) , 293-298. https://doi.org/10.1002/crat.201400428
99. Maduabuchi A. Chidiebere, Emeka E. Oguzie, Li Liu, Ying Li, Fuhui Wang. Adsorption and corrosion inhibiting effect of riboflavin on Q235 mild steel corrosion in acidic environments. Materials Chemistry and Physics 2015, 156 , 95-104. https://doi.org/10.1016/j.matchemphys.2015.02.031
100. Yunfang Li. Shear displacement controlled periodic wrinkles in hexagonal boron nitride sheet. Nanotechnology 2015, 26 (1) , 015706. https://doi.org/10.1088/0957-4484/26/1/015706