Atomic polarizability and electronegativity

This article is cited by 241 publications.

1. Francesco Sessa, Martin Rahm. Electronegativity Equilibration. The Journal of Physical Chemistry A 2022, 126 (32) , 5472-5482. https://doi.org/10.1021/acs.jpca.2c03814
2. Dasol Jin, Hyomin Yoo, Youngmi Lee, Chongmok Lee, Myung Hwa Kim. IrO2–ZnO Composite Nanorod Array as an Acid-Stable Electrocatalyst with Superior Activity for the Oxygen Evolution Reaction. ACS Applied Energy Materials 2022, 5 (3) , 3810-3820. https://doi.org/10.1021/acsaem.2c00292
3. Gordon Sproul. Cardinal Electronegativity Values Correlate with Physicochemical Properties. Inorganic Chemistry 2021, 60 (15) , 10970-10978. https://doi.org/10.1021/acs.inorgchem.1c00630
4. Zahed Allahyari, Artem R. Oganov. Nonempirical Definition of the Mendeleev Numbers: Organizing the Chemical Space. The Journal of Physical Chemistry C 2020, 124 (43) , 23867-23878. https://doi.org/10.1021/acs.jpcc.0c07857
5. Antonio Campero, Javier Alejandro Díaz Ponce. Averaged Scale in Electronegativity Joined to Physicochemical Perturbations. Consequences of Periodicity. ACS Omega 2020, 5 (40) , 25520-25542. https://doi.org/10.1021/acsomega.0c00256
6. Gordon D. Sproul. Evaluation of Electronegativity Scales. ACS Omega 2020, 5 (20) , 11585-11594. https://doi.org/10.1021/acsomega.0c00831
7. Lejing Li, Zhuofeng Hu, Li Tao, Jianbin Xu, Jimmy C. Yu. Efficient Electronic Transport in Partially Disordered Co3O4 Nanosheets for Electrocatalytic Oxygen Evolution Reaction. ACS Applied Energy Materials 2020, 3 (3) , 3071-3081. https://doi.org/10.1021/acsaem.0c00190
8. Jing Zhang, Gemei Cai, Wenjun Wang, Li Ma, Xiaojun Wang, Zhanpeng Jin. Tuning of Emission by Eu3+ Concentration in a Pyrophosphate: the Effect of Local Symmetry. Inorganic Chemistry 2020, 59 (4) , 2241-2247. https://doi.org/10.1021/acs.inorgchem.9b02949
9. Robert Pollice, Peter Chen. Origin of the Immiscibility of Alkanes and Perfluoroalkanes. Journal of the American Chemical Society 2019, 141 (8) , 3489-3506. https://doi.org/10.1021/jacs.8b10745
10. Hyeonil Kim, Bon-Cheol Ku, Munju Goh, Heung Cho Ko, Shinji Ando, Nam-Ho You. Synergistic Effect of Sulfur and Chalcogen Atoms on the Enhanced Refractive Indices of Polyimides in the Visible and Near-Infrared Regions. Macromolecules 2019, 52 (3) , 827-834. https://doi.org/10.1021/acs.macromol.8b02139
11. Reiko Watanabe, Tsuyoshi Esaki, Hitoshi Kawashima, Yayoi Natsume-Kitatani, Chioko Nagao, Rikiya Ohashi, Kenji Mizuguchi. Predicting Fraction Unbound in Human Plasma from Chemical Structure: Improved Accuracy in the Low Value Ranges. Molecular Pharmaceutics 2018, 15 (11) , 5302-5311. https://doi.org/10.1021/acs.molpharmaceut.8b00785
12. Xiongyi Liang, Siu-Pang Ng, Ning Ding, and Chi-Man Lawrence Wu . Enhanced Hydrogen Purification in Nanoporous Phosphorene Membrane with Applied Electric Field. The Journal of Physical Chemistry C 2018, 122 (6) , 3497-3505. https://doi.org/10.1021/acs.jpcc.7b12283
13. Joya A. Cooley, Phichit Promkhan, Shruba Gangopadhyay, Davide Donadio, Warren E. Pickett, Brenden R. Ortiz, Eric S. Toberer, Susan M. Kauzlarich. High Seebeck Coefficient and Unusually Low Thermal Conductivity Near Ambient Temperatures in Layered Compound Yb2–xEuxCdSb2. Chemistry of Materials 2018, 30 (2) , 484-493. https://doi.org/10.1021/acs.chemmater.7b04517
14. Paweł Szarek . Electric Permittivity in Individual Atomic and Molecular Systems Through Direct Associations with Electric Dipole Polarizability and Chemical Hardness. The Journal of Physical Chemistry C 2017, 121 (23) , 12593-12602. https://doi.org/10.1021/acs.jpcc.7b02626
15. Jinglian Du, Debao Xiao, Bin Wen, Roderick Melnik, and Yoshiyuki Kawazoe . Electrochemical Potential Derived from Atomic Cluster Structures. The Journal of Physical Chemistry Letters 2016, 7 (3) , 567-571. https://doi.org/10.1021/acs.jpclett.5b02759
16. Claude Millot, Alain Chaumont, Etienne Engler, and Georges Wipff . Distributed Polarizability Models for Imidazolium-Based Ionic Liquids. The Journal of Physical Chemistry A 2014, 118 (38) , 8842-8851. https://doi.org/10.1021/jp505539y
17. Sudip Pan, Miquel Solà, and Pratim K. Chattaraj . On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions. The Journal of Physical Chemistry A 2013, 117 (8) , 1843-1852. https://doi.org/10.1021/jp312750n
18. Kartick Gupta, Tapan K. Ghanty, and Swapan K. Ghosh . Polarizability, Ionization Potential, and Softness of Water and Methanol Clusters: An Interrelation. The Journal of Physical Chemistry A 2012, 116 (25) , 6831-6836. https://doi.org/10.1021/jp3048357
19. Christopher J. Fennell, Libo Li, and Ken A. Dill . Simple Liquid Models with Corrected Dielectric Constants. The Journal of Physical Chemistry B 2012, 116 (23) , 6936-6944. https://doi.org/10.1021/jp3002383
20. Sharad D. Bhagat, Jhunu Chatterjee, Banghao Chen, and A. E. Stiegman . High Refractive Index Polymers Based on Thiol–Ene Cross-Linking Using Polarizable Inorganic/Organic Monomers. Macromolecules 2012, 45 (3) , 1174-1181. https://doi.org/10.1021/ma202467a
21. Stephanie A. Moore, Jeffrey K. Nagle, Michael O. Wolf, and Brian O. Patrick . Coordination Mode Dependent Excited State Behavior in Group 8 Phosphino(terthiophene) Complexes. Inorganic Chemistry 2011, 50 (11) , 5113-5122. https://doi.org/10.1021/ic200392n
22. Sam P. de Visser . van der Waals Equation of State Revisited: Importance of the Dispersion Correction. The Journal of Physical Chemistry B 2011, 115 (16) , 4709-4717. https://doi.org/10.1021/jp200344e
23. Peng Zhou, Feifei Tian, Jianwei Zou, Yanrong Ren, Xiuhong Liu, and Zhicai Shang. Do Halide Motifs Stabilize Protein Architecture?. The Journal of Physical Chemistry B 2010, 114 (47) , 15673-15686. https://doi.org/10.1021/jp105259d
24. Alan R. Katritzky, Minati Kuanar, Svetoslav Slavov, and C. Dennis Hall , Mati Karelson, Iiris Kahn, and Dimitar A. Dobchev . Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction. Chemical Reviews 2010, 110 (10) , 5714-5789. https://doi.org/10.1021/cr900238d
25. Kelling J. Donald, Bernard K. Wittmaack and Chad Crigger. Tuning σ-Holes: Charge Redistribution in the Heavy (Group 14) Analogues of Simple and Mixed Halomethanes Can Impose Strong Propensities for Halogen Bonding. The Journal of Physical Chemistry A 2010, 114 (26) , 7213-7222. https://doi.org/10.1021/jp102856v
26. Jean-François Truchon, Anthony Nicholls, Radu I. Iftimie, Benoît Roux and Christopher I. Bayly . Accurate Molecular Polarizabilities Based on Continuum Electrostatics. Journal of Chemical Theory and Computation 2008, 4 (9) , 1480-1493. https://doi.org/10.1021/ct800123c
27. Constantinos D. Zeinalipour-Yazdi and David P. Pullman . Quantitative Structure−Property Relationships for Longitudinal, Transverse, and Molecular Static Polarizabilities in Polyynes. The Journal of Physical Chemistry B 2008, 112 (25) , 7377-7386. https://doi.org/10.1021/jp800302s
28. Siamak Noorizadeh and, Ehsan Shakerzadeh. A New Scale of Electronegativity Based on Electrophilicity Index. The Journal of Physical Chemistry A 2008, 112 (15) , 3486-3491. https://doi.org/10.1021/jp709877h
29. F. Matthias Bickelhaupt,, Jeffrey K. Nagle, and, William L. Klemm. Role of s−p Orbital Mixing in the Bonding and Properties of Second-Period Diatomic Molecules. The Journal of Physical Chemistry A 2008, 112 (11) , 2437-2446. https://doi.org/10.1021/jp710328f
30. Sabyasachi Sen and, Swapan Chakrabarti. Role of Charge Transfer Interaction and Conjugation Length on Electrical Polarizability of Doped trans-Polyacetylene Oligomers. The Journal of Physical Chemistry A 2007, 111 (46) , 11867-11872. https://doi.org/10.1021/jp0731147
31. Mikhail Maliarik,, Jeffrey K. Nagle,, Andrey Ilyukhin,, Elena Murashova,, János Mink,, Mikhail Skripkin,, Julius Glaser,, Margit Kovacs, and, Attila Horváth. Metal−Metal Bonding in Tetracyanometalates (M = PtII, PdII, NiII) of Monovalent Thallium. Crystallographic and Spectroscopic Characterization of the New Compounds Tl2Ni(CN)4 and Tl2Pd(CN)4. Inorganic Chemistry 2007, 46 (11) , 4642-4653. https://doi.org/10.1021/ic062092k
32. G. Speranza,, L. Minati, and, M. Anderle. Covalent Interaction and Semiempirical Modeling of Small Molecules. The Journal of Physical Chemistry A 2006, 110 (51) , 13857-13863. https://doi.org/10.1021/jp0635314
33. Kelling J. Donald. Electronic Compressibility and Polarizability:  Origins of a Correlation. The Journal of Physical Chemistry A 2006, 110 (6) , 2283-2289. https://doi.org/10.1021/jp055891h
34. Hendrik Heinz,, Hilmar Koerner,, Kelly L. Anderson,, Richard A. Vaia, and, B. L. Farmer. Force Field for Mica-Type Silicates and Dynamics of Octadecylammonium Chains Grafted to Montmorillonite. Chemistry of Materials 2005, 17 (23) , 5658-5669. https://doi.org/10.1021/cm0509328
35. Goedele Roos,, Frank De Proft, and, Paul Geerlings. Gas-Phase Stability of Tetrahedral Multiply Charged Anions:  A Conceptual and Computational DFT Study. The Journal of Physical Chemistry A 2005, 109 (4) , 652-658. https://doi.org/10.1021/jp046207m
36. Pierre Mignon,, Stefan Loverix,, Frank De Proft, and, Paul Geerlings. Influence of Stacking on Hydrogen Bonding:  Quantum Chemical Study on Pyridine−Benzene Model Complexes. The Journal of Physical Chemistry A 2004, 108 (28) , 6038-6044. https://doi.org/10.1021/jp049240h
37. G. Roos,, S. Loverix,, F. De Proft,, L. Wyns, and, P. Geerlings. A Computational and Conceptual DFT Study of the Reactivity of Anionic Compounds:  Implications for Enzymatic Catalysis. The Journal of Physical Chemistry A 2003, 107 (35) , 6828-6836. https://doi.org/10.1021/jp034376l
38. Qian-Nan Hu,, Yi-Zeng Liang,, Ya-Li Wang,, Cheng-Jian Xu,, Zhong-Da Zeng,, Kai-Tai Fang,, Xiao-Ling Peng, and, Yin Hong. External Factor Variable Connectivity Index. Journal of Chemical Information and Computer Sciences 2003, 43 (3) , 773-778. https://doi.org/10.1021/ci0340052
39. P. Geerlings,, F. De Proft, and, W. Langenaeker. Conceptual Density Functional Theory. Chemical Reviews 2003, 103 (5) , 1793-1874. https://doi.org/10.1021/cr990029p
40. C. E. Hudson,, J. C. Traeger,, L. L. Griffin, and, D. J. McAdoo. Why Do Losses of Polyatomic Fragments Strongly Dominate Losses of Atoms at High Internal Energies? Methyl versus Cl• Loss from the 2-Chloropropane Cation. The Journal of Physical Chemistry A 2003, 107 (4) , 512-517. https://doi.org/10.1021/jp021740s
41. P. Ganguly. Atom−Bond Transition:  Transferability of Atomic Length Scales. The Journal of Physical Chemistry A 2000, 104 (36) , 8432-8444. https://doi.org/10.1021/jp001719w
42. Ovidiu Ivanciuc,, Teodora Ivanciuc,, Daniel Cabrol-Bass, and, Alexandru T. Balaban. Comparison of Weighting Schemes for Molecular Graph Descriptors:  Application in Quantitative Structure−Retention Relationship Models for Alkylphenols in Gas−Liquid Chromatography. Journal of Chemical Information and Computer Sciences 2000, 40 (3) , 732-743. https://doi.org/10.1021/ci990129w
43. Joseph B. Mann,, Terry L. Meek,, Eugene T. Knight,, Joseph F. Capitani, and, Leland C. Allen. Configuration Energies of the d-Block Elements. Journal of the American Chemical Society 2000, 122 (21) , 5132-5137. https://doi.org/10.1021/ja9928677
44. Ovidiu Ivanciuc,, Stavros L. Taraviras, and, Daniel Cabrol-Bass. Quasi-orthogonal Basis Sets of Molecular Graph Descriptors as a Chemical Diversity Measure. Journal of Chemical Information and Computer Sciences 2000, 40 (1) , 126-134. https://doi.org/10.1021/ci990064x
45. George Maroulis and, Constantine Makris, , Uwe Hohm and, Uwe Wachsmuth. Determination of the Complete Polarizability Tensor of 1,3-Butadiene by Combination of Refractive Index and Light Scattering Measurements and Accurate Quantum Chemical ab Initio Calculations. The Journal of Physical Chemistry A 1999, 103 (22) , 4359-4367. https://doi.org/10.1021/jp9845322
46. P. K. Chattaraj and, A. Poddar. A Density Functional Treatment of Chemical Reactivity and the Associated Electronic Structure Principles in the Excited Electronic States. The Journal of Physical Chemistry A 1998, 102 (48) , 9944-9948. https://doi.org/10.1021/jp982734s
47. R. K. Roy,, F. de Proft, and, P. Geerlings. Site of Protonation in Aniline and Substituted Anilines in the Gas Phase: A Study via the Local Hard and Soft Acids and Bases Concept. The Journal of Physical Chemistry A 1998, 102 (35) , 7035-7040. https://doi.org/10.1021/jp9815661
48. George Maroulis and, Constantinos Makris, , Uwe Hohm and, Dirk Goebel. Electrooptical Properties and Molecular Polarization of Iodine, I2. The Journal of Physical Chemistry A 1997, 101 (5) , 953-956. https://doi.org/10.1021/jp962578u
49. Sanchita Hati,, Barnali Datta, and, Dipankar Datta. Polarizability of an Ion in a Molecule. Applications of Rittner's Model to Alkali Halides and Hydrides Revisited. The Journal of Physical Chemistry 1996, 100 (51) , 19808-19811. https://doi.org/10.1021/jp960945w
50. Kurtis E. Kinney and, Lawrence S. Bartell. Potential Function for Tellurium Hexafluoride Molecules in the Solid. The Journal of Physical Chemistry 1996, 100 (38) , 15416-15420. https://doi.org/10.1021/jp961404+
51. Tapan K. Ghanty and, Swapan K. Ghosh. New Scale of Atomic Orbital Radii and Its Relationship with Polarizability, Electronegativity, Other Atomic Properties, and Bond Energies of Diatomic Molecules. The Journal of Physical Chemistry 1996, 100 (43) , 17429-17433. https://doi.org/10.1021/jp962092d
52. Bo Wu, Lin Zhao, Jian Ma, Hong Tao, Li Luo, Min Chen, Wenjuan Wu. Insights into the correlation between ionic characteristics and microstructure and multiferroic properties in KNN-based ceramics with BiMO3 modification. Journal of Alloys and Compounds 2023, 966 , 171568. https://doi.org/10.1016/j.jallcom.2023.171568
53. Piotr Szczepański, Wojciech Kujawski, Joanna Kujawa. Application of selected chemometric methods to describe and predict the properties of grafted ceramic membranes. Separation and Purification Technology 2023, 323 , 124468. https://doi.org/10.1016/j.seppur.2023.124468
54. Ken Takahashi, Hirofumi Sato, Hiroshi Nakano. Iterative constant voltage molecular dynamics simulation on electrochemical interface at desired electrode potential. Chemical Physics Letters 2023, 826 , 140668. https://doi.org/10.1016/j.cplett.2023.140668
55. Farid Wijaya, Seunghee Woo, Suyeon Kim, Minji Chon, Jonghak Kim, Hyerin Lee, Hansung Kim, Hyejin Lee, Dongwon Shin, Byungchan Bae, . Sulfonated Polyphenylene-Based Multiblock Membranes with Fluorine Moiety for Fuel Cell Applications. International Journal of Energy Research 2023, 2023 , 1-13. https://doi.org/10.1155/2023/5562126
56. Fayaz A. Najar, Bilal H. Bhat, Mudasar M. Naik, Feroz A. Mir, Gowher B. Vakil. Effect of rare-earth Eu3+ and Tb3+ ions on the optoelectrical parameters of lithium sulfate monohydrate crystals. Optical and Quantum Electronics 2023, 55 (5) https://doi.org/10.1007/s11082-023-04609-y
57. Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques, Koichi Yamashita. Definition of the tetrel bond. CrystEngComm 2023, 25 (9) , 1411-1423. https://doi.org/10.1039/D2CE01621D
58. Runzhan Liu, Xihua Chen, Guoyong Mao, Ning Zhang. A network-based correlation research between element electronegativity and node importance. Open Chemistry 2023, 21 (1) https://doi.org/10.1515/chem-2022-0275
59. Dongbo Zhao, Yilin Zhao, Xin He, Paul W. Ayers, Shubin Liu. Efficient and accurate density-based prediction of macromolecular polarizabilities. Physical Chemistry Chemical Physics 2023, 25 (3) , 2131-2141. https://doi.org/10.1039/D2CP04690C
60. Mi Wu, Hanpei Yang, Qiangshun Wu, Yuankun Yang, Zuming He. Adsorption and competition mechanism of tetracycline and erythromycin on montmorillonite: experimental and theoretical investigation. Journal of Molecular Liquids 2023, 370 , 121037. https://doi.org/10.1016/j.molliq.2022.121037
61. Ken Takahashi, Hiroshi Nakano, Hirofumi Sato. Accelerated constant-voltage quantum mechanical/molecular mechanical method for molecular systems at electrochemical interfaces. The Journal of Chemical Physics 2022, 157 (23) https://doi.org/10.1063/5.0128358
62. Yunsheng Wang, Weichao Zhang, Jie Yang, Yanxiang Gong, Jun Zhang, Manman Fang, Quan-Hong Yang, Zhen Li. The key role of molecular aggregation in rechargeable organic cathodes. Matter 2022, 5 (12) , 4467-4479. https://doi.org/10.1016/j.matt.2022.09.008
63. Rudolf Naef, William E. Acree. Revision and Extension of a Generally Applicable Group Additivity Method for the Calculation of the Refractivity and Polarizability of Organic Molecules at 298.15 K. Liquids 2022, 2 (4) , 327-377. https://doi.org/10.3390/liquids2040020
64. Qian Deng, Yan Zhong, Canyang Zhao, Fujie Zhang, Cheng-Liang Xia, Yue Chen, Ran Ang. Raising the solubility of Gd yields superior thermoelectric performance in n-type PbSe. Journal of Materials Chemistry A 2022, 10 (38) , 20386-20395. https://doi.org/10.1039/D2TA06161A
65. Arpita Varadwaj, Pradeep R. Varadwaj, Helder M. Marques, Koichi Yamashita. Definition of the Pnictogen Bond: A Perspective. Inorganics 2022, 10 (10) , 149. https://doi.org/10.3390/inorganics10100149
66. Brahim Benomrane, Farouk Hamza Reguig, Abdelghani Mohamed Krallafa. Effectiveness electronic density‐based descriptor to index hard–hard interaction. Journal of Physical Organic Chemistry 2022, 35 (9) https://doi.org/10.1002/poc.4395
67. Saloni, Dimple Kumari, Hiteshi Tandon, Martín Labarca, Tanmoy Chakraborty. Computation of atomic electronegativity values using atomic and covalent potential: a FSGO based study. Journal of Mathematical Chemistry 2022, 60 (8) , 1505-1520. https://doi.org/10.1007/s10910-022-01376-1
68. J. Eeckhoudt, T. Bettens, P. Geerlings, R. Cammi, B. Chen, M. Alonso, F. De Proft. Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms. Chemical Science 2022, 13 (32) , 9329-9350. https://doi.org/10.1039/D2SC00641C
69. András Szabadi, Christian Schröder. Recent Developments in Polarizable Molecular Dynamics Simulations of Electrolyte Solutions. Journal of Computational Biophysics and Chemistry 2022, 21 (04) , 415-429. https://doi.org/10.1142/S2737416521420035
70. Poonam Yadav, Hiteshi Tandon, Babita Malik, Vandana Suhag, Tanmoy Chakraborty. A quest for the universal atomic radii. Structural Chemistry 2022, 33 (2) , 389-394. https://doi.org/10.1007/s11224-021-01850-7
71. Liangling Sun, Yuanyuan Liu, Bin Wang, Shengchun Yang. Emerging near-unity internal quantum efficiency and color purity from red-emitting phosphors for warm white LED with enhanced color rendition. Journal of Alloys and Compounds 2022, 899 , 163209. https://doi.org/10.1016/j.jallcom.2021.163209
72. Fayaz A. Najar, Feroz A. Mir, Gowher B. Vakil, Suhail A. Dar, Baseerat Ghayas. Effect of γ-radiations on the optoelectrical parameters of coumarin-poly vinyl alcohol composite thin films. Radiation Physics and Chemistry 2022, 193 , 109973. https://doi.org/10.1016/j.radphyschem.2022.109973
73. Diogo A.M. Alexandrino, C. Marisa R. Almeida, Ana P. Mucha, Maria F. Carvalho. Revisiting pesticide pollution: The case of fluorinated pesticides. Environmental Pollution 2022, 292 , 118315. https://doi.org/10.1016/j.envpol.2021.118315
74. Marwan Al-Raeei. An equation of state for London dispersion interaction with thermodynamic inconsistent terms. Results in Chemistry 2022, 4 , 100296. https://doi.org/10.1016/j.rechem.2022.100296
75. Chi Zhang, Junsheng Wang, Xin Li, Shuo Wang, Shijie Zhu, Shaokang Guan. Rapid screening alloying elements for improved corrosion resistance on the Mg(0001) surface using first principles calculations. Physical Chemistry Chemical Physics 2021, 23 (47) , 26887-26901. https://doi.org/10.1039/D1CP03868K
76. Yoshihisa Tokushita, Shogo Furuya, Shotaro Nobe, Kazuhiro Nakabayashi, Sadaki Samitsu, Hideharu Mori. Preparation of highly transparent poly(meth)acrylates with enhanced refractive indices by radical (co)polymerization of seleno(meth)acrylates. Polymer 2021, 237 , 124346. https://doi.org/10.1016/j.polymer.2021.124346
77. Siegfried Kollotzek, Florent Calvo, Serge Krasnokutski, Fabio Zappa, Paul Scheier, Olof Echt. Adsorption of helium on a charged propeller molecule: hexaphenylbenzene. The European Physical Journal D 2021, 75 (11) https://doi.org/10.1140/epjd/s10053-021-00301-6
78. Shiyang He, Sebastian Lehmann, Amin Bahrami, Kornelius Nielsch. Current State‐of‐the‐Art in the Interface/Surface Modification of Thermoelectric Materials. Advanced Energy Materials 2021, 11 (37) https://doi.org/10.1002/aenm.202101877
79. Dong-Kun Li, Jing-Yi Tan, Wei Deng, Zheng-Yang Xu. Reduction of bis(5-alkyl-2-furyl)(2-nitroaryl)methane with aqueous titanium trichloride solution. Tetrahedron 2021, 99 , 132407. https://doi.org/10.1016/j.tet.2021.132407
80. Vishwesh Venkatraman. The utility of composition-based machine learning models for band gap prediction. Computational Materials Science 2021, 197 , 110637. https://doi.org/10.1016/j.commatsci.2021.110637
81. Yoshihisa Tokushita, Airi Watanabe, Ayaka Torii, Kazuhiro Nakabayashi, Sadaki Samitsu, Hideharu Mori. Photocurable selenophene/maleimide-based high-refractive-index copolymers obtained via radical copolymerization. Reactive and Functional Polymers 2021, 165 , 104960. https://doi.org/10.1016/j.reactfunctpolym.2021.104960
82. Savaş Kaya, P.K. Chattaraj, Goncagül Serdaroğlu. Two empirical formulae for estimating standard entropy of inorganic ionic solids and a possible connection between two associated electronic structure principles. Polyhedron 2021, 202 , 115207. https://doi.org/10.1016/j.poly.2021.115207
83. Hiteshi Tandon, Martín Labarca, Tanmoy Chakraborty. A Scale of Atomic Electronegativity Based on Floating Spherical Gaussian Orbital Approach. ChemistrySelect 2021, 6 (22) , 5622-5627. https://doi.org/10.1002/slct.202101142
84. Shalini Chaudhary, Hiteshi Tandon, Tanmoy Chakraborty. A quest for effective polarizability as a function of the radii. Journal of the Korean Physical Society 2021, 78 (11) , 1101-1108. https://doi.org/10.1007/s40042-021-00130-1
85. Shalini Chaudhary, Abhay Chaudhary, Sandip Kumar Rajak, Savaş Kaya, Mustafa Elik, Tanmoy Chakraborty. Theoretical computation of normalised radii, density and global hardness as a function of orbital exponent. Journal of Mathematical Chemistry 2021, 59 (4) , 1014-1028. https://doi.org/10.1007/s10910-021-01224-8
86. Yi-Fan Shih, Hsin-Yi Lee, Ying-Hsuan Huang, Fu-Yu Chuang, Gon-Ann Lee. Study of properties of 3-fluorinated cyclopropene derivatives. Journal of Fluorine Chemistry 2021, 244 , 109740. https://doi.org/10.1016/j.jfluchem.2021.109740
87. Martin Rahm, Paul Erhart, Roberto Cammi. Relating atomic energy, radius and electronegativity through compression. Chemical Science 2021, 12 (7) , 2397-2403. https://doi.org/10.1039/D0SC06675C
88. Hiteshi Tandon, Tanmoy Chakraborty, Vandana Suhag. A scale of absolute radii derived from electrophilicity index. Molecular Physics 2021, 119 (4) , e1820594. https://doi.org/10.1080/00268976.2020.1820594
89. Leonardo M. Leidens, Marcelo E. H. Maia da Costa, Neileth S. Figueroa, Rodrigo A. Barbieri, Fernando Alvarez, Alexandre F. Michels, Carlos A. Figueroa. On the physicochemical origin of nanoscale friction: the polarizability and electronegativity relationship tailoring nanotribology. Physical Chemistry Chemical Physics 2021, 23 (4) , 2873-2884. https://doi.org/10.1039/D0CP06436J
90. Harsh Agarwal, Jacob Florian, Bryan R. Goldsmith, Nirala Singh. The Effect of Anion Bridging on Heterogeneous Charge Transfer for V2+/V3+. Cell Reports Physical Science 2021, 2 (1) , 100307. https://doi.org/10.1016/j.xcrp.2020.100307
91. Zahed Allahyari, Artem R. Oganov. Coevolutionary search for optimal materials in the space of all possible compounds. npj Computational Materials 2020, 6 (1) https://doi.org/10.1038/s41524-020-0322-9
92. Vera V. Belyaeva, Irina P. Tsyrendorzhieva, Tatiana A. Podgorbunskaya, Vladimir I. Rakhlin. The C–Br bond as a main reason for conformational isomerism. Mendeleev Communications 2020, 30 (6) , 744-746. https://doi.org/10.1016/j.mencom.2020.11.018
93. Fayaz A. Najar, Mudassar M. Naik, Feroz A. Mir, Gowher B. Vakil. Determination of some optoelectrical and thermodynamic parameters of β-lithium ammonium sulphate crystals. Applied Physics A 2020, 126 (10) https://doi.org/10.1007/s00339-020-03981-w
94. Jinjin Liu, Zhijun Wang, Xue Li, Xiangyu Meng, Keliang Qiu, Dawei Wang, Jinxin Zhao, Weidong Lai, Zhiping Yang, Panlai Li. Achieving tunable emitting YAl 3 (BO 3 ) 4 :Eu phosphors by substituting cations (Sr 2+ , Ca 2+ , Ga 3+ , In 3+ ) and controlling BO 3 group polarizability. CrystEngComm 2020, 22 (32) , 5323-5337. https://doi.org/10.1039/D0CE00505C
95. Ken Takahashi, Hiroshi Nakano, Hirofumi Sato. A polarizable molecular dynamics method for electrode–electrolyte interfacial electron transfer under the constant chemical-potential-difference condition on the electrode electrons. The Journal of Chemical Physics 2020, 153 (5) https://doi.org/10.1063/5.0020619
96. Chhatrasal Gayner, Yaron Amouyal. Energy Filtering of Charge Carriers: Current Trends, Challenges, and Prospects for Thermoelectric Materials. Advanced Functional Materials 2020, 30 (18) https://doi.org/10.1002/adfm.201901789
97. Shalini Choudhary, Prabhat Ranjan, Tanmoy Chakraborty. Atomic polarizability: A periodic descriptor. Journal of Chemical Research 2020, 44 (3-4) , 227-234. https://doi.org/10.1177/1747519819889936
98. Ghazaleh Bahmanrokh, Claudio Cazorla, Sajjad S. Mofarah, Reza Shahmiri, Yin Yao, Ismayadi Ismail, Wen-Fan Chen, Pramod Koshy, Charles Christopher Sorrell. Band gap engineering of Ce-doped anatase TiO 2 through solid solubility mechanisms and new defect equilibria formalism. Nanoscale 2020, 12 (8) , 4916-4934. https://doi.org/10.1039/C9NR08604H
99. Chongjian Zhou, Yuan Yu, Xiangzhao Zhang, Yudong Cheng, Jingtao Xu, Yong Kyu Lee, Byeongjun Yoo, Oana Cojocaru‐Mirédin, Guiwu Liu, Sung‐Pyo Cho, Matthias Wuttig, Taeghwan Hyeon, In Chung. Cu Intercalation and Br Doping to Thermoelectric SnSe 2 Lead to Ultrahigh Electron Mobility and Temperature‐Independent Power Factor. Advanced Functional Materials 2020, 30 (6) https://doi.org/10.1002/adfm.201908405
100. Yiming Zhang, Julian R. G. Evans, Shoufeng Yang. Exploring Correlations Between Properties Using Artificial Neural Networks. Metallurgical and Materials Transactions A 2020, 51 (1) , 58-75. https://doi.org/10.1007/s11661-019-05502-8