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Publications that have arisen from the activities of the DSEHC's faculty and researchers.
Photovoltaics
Prof. Jatindra Kumar Rath's group
Optical Modelling of Photonic and Geometrical structures used for Light Management in ThinFilm Solar Cells
Md. Seraj Uddin, C. Vijayan, J.K. Rath Materials Today: Proceedings 39 September 2020
https://doi.org/10.1016/j.matpr.2020.08.458
Tunnel Recombination Junction Influence on the a-Si:H/SHJ Tandem Solar Cell
Ramakrishna Madaka, Dinesh Kumar, Ashish K. Singh, Md. SerajUddin, Jatin Kumar Rath, Materials Today
https://doi.org/10.1016/j.matpr.2020.08.451
Prof. R Kothandaraman's group
Drastic Improvement in Dye-Sensitized Solar Cell Efficiency by Electrosorption Based Dye Staining of Titania Semiconductor Photoanode
Kandregula, G. R.;Sivanadanam, J.;Ramanujam k , Electrochim.Acta 2020,349, 136344
https://doi.org/10.1016/j.electacta.2020.136344
A Computational Study on Boron Dipyromethene Ancillary Acceptor-Based Dyes for Dye-Sensitized Solar Cells.
Kandregula, G. R.;Mandal, S.; Prince,G.; Yadav, S. K.;Ramanujam, K, New J. Chem.2020, 44,4877–4886
https://doi.org/10.1039/C9NJ05334D
Excited-State Properties of Metal-Free ((Z)‑2-Cyano-3-(4-((E)‑2-(6-(4-Methoxyphenyl)-9-Octyl‑9H‑carbazol-3-Yl)Vinyl)Phenyl)Acrylic Acid and(E)‑2-Cyano-3-(4-((E)‑4-(Diphenylamino)Styryl)Phenyl)AcrylicAcid) and Ru-Based (N719 and Z907)Dyes and Photoinduced Charge TransferProcesses in FTO/TiCl4/TiO2/Dye Photoanodes Fabricated by Conventional Staining and Potential-Assisted Adsorption.
Niedzwiedzki, D.M.; Kandregula, G.R.; Sivanadanam, J.;Ramanujam, K, J. Phys. Chem.A 2020, 124(22), 4333–4344
https://doi.org/10.1021/acs.jpca.0c00653
New cyclic and acyclic imidazole-based sensitizers for achieving highly efficient photoanodes for dye-sensitized solar cells by a potential-assisted method
Sivanadanam, J.;Indrapal S Aidhen,Ramanujam, K, New J. Chem.2020 , 44,10207-10219
https://doi.org/10.1039/D0NJ00137F
Molecular engineering of pyrene carbazole dyes with a single bond and double bond as the mode of linkage
Divya U.; GanapathiRao K.;Jagadeeswari S.;Kothandaraman Ramanujam, New J. Chem.2020 , 44,16511-16525
https://doi.org/10.1039/D0NJ03228J
Replacing aromatic π-system with cycloalkyl in triphenylamine dyes to impact intramolecular charge transfer in dyes pertaining to dye-sensitized solar cells application
Sudip M.:Kandregula, G. R.; Kothandaraman Ramanujam, Journal of Photochemistry&Photobiology, A: Chemistry2020, 403112862.
https://doi.org/10.1016/j.jphotochem.2020.112862
Molecular Engineering of Near-Infrared Active Boron Dipyrromethene Moiety with Various Donors and Acceptors for Tuning the Absorption Behavior and Electron Injection of the Resultant Dyes.
Kandregula, G. R., Mandal, S., and Ramanujam, Kothandaraman, J. Photochem. Photobiol. A Chem. 2021, 410, 113161
https://doi.org/10.1016/j.jphotochem.2021.113161
Delineating the enhanced efficiency of carbon nanomaterials including the hierarchical architecture of the photoanode of dye-sensitized solar cells.
Jagadeeswari, S. Srinivasan, V. Kothandaraman R. and Asha Jhonsi, M., Mater. Adv., 2020, 1,2964
http://xlink.rsc.org/?DOI=d0ma00654h
A computational investigation of the influence of acceptor moieties on photovoltaic performances and adsorption onto the TiO2 surface in triphenylamine-based dyes for DSSC application
Mandal, Sudip, Ganapathi Rao Kandregula, and Venkata Naga Baji Tokala, Journal of Photochemistry and Photobiology A: Chemistry (2020): 112745
Dr. Venkatakrishnan's group
Forming a Metal-Free Oxidatively Coupled Agent, Bicarbazole, as a Defect Passivation for HTM and an Interfacial Layer in a p–i–n Perovskite Solar Cell Exhibits Nearly 20% Efficiency
Maddala, S.; Chung, C-L.; Wang, S-Y.; Kollimalayan, K.; Hsu, H-L.; Venkatakrishnan, P.; Chen, C. P.; Chang, Y. J. , Chem.Mater., 2020, 32, 127
https://doi.org/10.1021/acs.chemmater.9b02720
Prof. Edaman Prasad's group
Enhanced Charge Transport and Excited State Charge Transfer Dynamics in a Colloidal Mixture of CdTe and Graphene Quantum Dots.
Malay Krishna Mahato,Chinju Govind, Venugopal Karunakaran, Subhajit Nandy, C. Sudakar Edamana Prasad , J. Phys. Chem. C,2019, 123, 20512- 20521
https://doi.org/10.1021/acs.jpcc.9b02708
Synthesis of Stable Al(0) Nanoparticles in Water in the form of Al(0)@Cu and Sequestration of Cu2+ (aq.) with Simultaneous H2 Production
Abdul Malek, Edamana Prasad and Tiju Thomas, ACS Sustainable Chemistry
Dr. Tiju Thomas's group
Aluminium nanoparticles alloyed with other earth-abundant plasmonic metals for light trapping in thin-film a-Si solar cells
Arvind Pujari, Tiju Thomas, Sustainable Materials and Technologies Volume 28, July 2021, e00250
https://doi.org/10.1016/j.susmat.2021.e00250
Crystal structure classification in ABO3 perovskites via machine learning.
SantoshBehara, Taher Poonawala, TijuThomas, Computational Materials Science Volume 188, 15 February 2021, 110191
https://doi.org/10.1016/j.commatsci.2020.110191
Al–Cu core-shell nanoparticles as an alternative to noble metal plasmonics: A computational study
Arvind Pujari, Tiju Thomas, Materials Chemistry and Physics, Volume 253, 1 October 2020, 123419
https://doi.org/10.1016/j.matchemphys.2020.123419
Al-In nanoparticles and their clusters as solar spectrum plasmonic resonators
Abhaiguru Ravirajan, Avinash Umasankaran, TijuThomas, Materials Science and Engineering: B Volume 242, March 2019, Pages 75-82
https://doi.org/10.1016/j.mseb.2019.03.011
Stability and amphotericity analysis in rhombohedral ABO3 perovskites
Santosh Behara, TijuThomas, Materialia, Volume 13, September 2020, 100819
https://doi.org/10.1016/j.mtla.2020.100819
Direct band gap narrowing and light-harvesting-potential in orthorhombic In-doped-AlFeO3 perovskite: A first principles study
G. Sudha Priyanga, TijuThomas , Journal of Alloys and Compounds Volume 750, 25 June 2018, Pages 312-319
https://doi.org/10.1016/j.jallcom.2018.03.388
Size- and temperature-dependent specific heat capacity and diffusion constants of ultra-small BaTaO2N nanoparticles
A. Kousika, Bruno D’Aguanno & Tiju Thomas, Applied Nanoscience
Energy Storage
Prof. Sreenivas Jayanti's group
1. Maruthi Prasanna M, Sreenivas Jayanti, Effect of Electrolyte Circulation Rate in Flow-Through Mode on the Performance of Vanadium Redox Flow Battery, Accepted for publication in J. Power Sources, August 2023.
2. Pavan Kumar Vudisi, Sreenivas Jayanti, Raghuram Chetty, State of Charge and Power Rating Gains in Industrial-scale Vanadium Redox Flow Batteries Through Thermal Activation of Electrodes, Accepted for publication in J. Energy Storage, August 2023
3. Rao, P.; Jayanti, S. Physics-Based Electrochemical Model of Vanadium Redox Flow Battery for Low-Temperature Applications. Batteries 2023, 9, 374. https://doi.org/10.3390/batteries9070374
4. Jagadeeswari S, Raja Murugan, Harun Khan, Indrapal Singh Aidhen and Kothandaraman Ramanujam. Investigation of alkyl amine substituted quinone derivatives for the redox flow battery applications in acidic medium, J. Electrochem. Soc., 169, 020533, 2022.
5. Vivekananda Mahanta and Kothandaraman R. Vanadium - Polydopamine Flow Battery, J. Electrochem. Soc., 169, 030525, 2022
6. Praphulla Rao, Ravendra Gundlapalli, Sreenivas Jayanti, Assessment of hydrodynamic performance of vanadium redox flow batteries at low temperatures, Journal of Energy Storage, Volume 55, Part C, 2022, 105746, https://doi.org/10.1016/j.est.2022.105746.
7. Vudisi, P.K.; Jayanti, S.; Chetty, R. Model for Rating a Vanadium Redox Flow Battery Stack through Constant Power Charge–Discharge Characterization. Batteries 2022, 8, 85. https://doi.org/10.3390/batteries8080085
8. M. R. Chinmaya, M. Veerababu and R. Kothandaraman. Crossover-free hydroxy-substituted quinone anolyte and potassium ferrocyanide catholyte for aqueous alkaline organic redox flow battery, Catalysis Today, 370, 173-180, 2021
9. Parmeshwarappa, P.; Gundlapalli, R.; Jayanti, S. Power and Energy Rating Considerations in Integration of Flow Battery with Solar PV and Residential Load. Batteries 2021, 7, 62. https://doi.org/10.3390/batteries7030062
10. Gundlapalli, R.; Jayanti, S. Comparative Study of Kilowatt-Scale Vanadium Redox Flow Battery Stacks Designed with Serpentine Flow Fields and Split Manifolds. Batteries 2021, 7, 30. https://doi.org/10.3390/batteries7020030
11. Ravendra Gundlapalli, Sreenivas Jayanti, Dataset on performance of large-scale vanadium redox flow batteries with serpentine flow fields, Data in Brief, Volume 35, 2021, 106835, https://doi.org/10.1016/j.dib.2021.106835.
12. M. Vivekananda, M. Raja, Harun Khan, and Kothandaraman, R. Drastic Improvement in Capacity-Retention and Polarization of Vanadium Redox Flow Battery with Hydrophilic Co Electrochem. Soc., 167, 160504, 2020.
13. Ravendra Gundlapalli, Sreenivas Jayanti, Effective splitting of serpentine flow field for applications in large-scale flow batteries, Journal of Power Sources, Volume 487, 2021, 229409, https://doi.org/10.1016/j.jpowsour.2020.229409.
14. Praphulla Rao, Sreenivas Jayanti, Influence of electrode design parameters on the performance of vanadium redox flow battery cells at low temperatures, Journal of Power Sources, Volume 482, 2021, 228988, https://doi.org/10.1016/j.jpowsour.2020.228988.
15. Ravendra Gundlapalli, Sreenivas Jayanti, Case studies of operational failures of vanadium redox flow battery stacks, diagnoses and remedial actions, Journal of Energy Storage, Volume 33, 2021, 102078, https://doi.org/10.1016/j.est.2020.102078.
16. Ravendra Gundlapalli, Sreenivas Jayanti, Performance characteristics of several variants of interdigitated flow fields for flow battery applications, Journal of Power Sources, Volume 467, 2020, 228225, https://doi.org/10.1016/j.jpowsour.2020.228225.
17. Ravendra Gundlapalli, Sreenivas Jayanti, Effect of electrolyte convection velocity in the electrode on the performance of vanadium redox flow battery cells with serpentine flow fields, Journal of Energy Storage, Volume 30, 2020, 101516, https://doi.org/10.1016/j.est.2020.101516
Solar Fuels
Prof. G Ranga Rao's group
Analysis of Charge Storage Behavior in Redox‐electrolyte Based Battery‐like‐systems: A Case Study on Zr‐doped Ceria
Sourav Ghosh, Prof. G. Ranga Rao, Prof. Tiju Thomas, Chemistry Select (2020)
https://doi.org/10.1002/slct.201904761
Malaya K Sahoo, Ramasamy Shanmugam, Ediga Umeshbabu, G Ranga Rao, ChemistrySelect 5.24 (2020): 7205-7216
https://doi.org/10.1002/slct.202001581
MoO3 thin layers on NiCo2S4 substrate for efficient electrochemical charge storage
Malaya K Sahoo, Shuchi Sharma, Vineet Mishra, Tapan Kumar Ghosh and Ranga Rao G, Nanotechnology (2020).
https://doi.org/10.1088/1361-6528/ab9bd5
The corrosion inhibition of stainless steel by ferrocene–polyoxometalate hybrid molecular materials – experimental and first principles studies
G. Sruthi, a K. Shakeela,b R. Shanmugama and G. Ranga Rao, Physical Chemistry Chemical Physics 22.6 (2020): 3329-3344
https://doi.org/10.1039/C9CP06284J
Hierarchically Organized NiCo2O4 Microflowers Anchored on Multiwalled Carbon Nanotubes: Efficient Bifunctional Electrocatalysts for Oxygen and Hydrogen Evolution Reactions
Dr. Ediga Umeshbabu, Dr. Hari Krishna Charan, Dr. Ponniah Justin, Dr. G Ranga Rao, ChemPlusChem 85.1 (2020): 183-194
https://doi.org/10.1002/cplu.201900603
Energy storage study of trimetallic Cu2MSnS4 (M: Fe, Co, Ni) nanomaterials prepared by sequential crystallization method
Malaya K. SahooMeenakshi GusainSweta ThangriyalRajamani NagarajanG. Ranga Rao, Journal of Solid State Chemistry 282 (2020): 121049.
https://doi.org/10.1016/j.jssc.2019.121049
Extending the p-electron conjugation in 2D planar graphitic carbon nitride: efficient charge separation for overall water splitting
Sankeerthana Bellamkonda, Ramasamy Shanmugam and Ranga Rao Gangavarapu, Journal of Materials Chemistry A 2019, 7, 3757
https://doi.org/10.1039/C8TA10580D
Synthesis of CuTi-LDH supported on g-C3N4 for electrochemical and photoelectrochemical oxygen evolution reactions
Sruthi Guru, Shubham Kumar, Sankeerthana Bellamkonda, Ranga Rao Gangavarapu, International Journal of Hydrogen Energy, 2020, inpress,
https://doi.org/10.1016/j.ijhydene.2020.08.102
Bismuth oxycarbonate grafted NiFe-LDH supported on g-C3N4 as bifunctional catalyst for photoelectrochemical water splitting
SruthiGuru, Ranga Rao G., International Journal of Hydrogen Energy, 2020,
Dr. Tiju Thomas's group
Strain-induced effects in the electronic and optical properties of Na0.5Bi0.5TiO3: An ab-initio study
SantoshBeharaaG. SudhaPriyangaa TijuThomas, Materials Today Communications (2020): 101348.
https://doi.org/10.1016/j.mtcomm.2020.101348
Recent Advances in Nanocasting Cobalt-Based Mesoporous Materials for Energy Storage and Conversion
Ali Saad, Zhixing Cheng, Hangjia Shen, Tiju Thomas & Minghui Yang, Electrocatalysis volume 11, pages465–484(2021)
https://doi.org/10.1007/s12678-020-00608-9
Ordered mesoporous transition metal nitrides prepared through hard template nanocasting and rapid nitridation process
ZhixingCheng, AliSaad, HaichuanGuo, CaihongWang, SiqiLiu, TijuThomas, MinghuiYang, Journal of Alloys and CompoundsVolume 838, 155375 (2020)
https://doi.org/10.1016/j.jallcom.2020.155375
Iron based chalcogenide and pnictide superconductors: From discovery to chemical ways forward
Sefiu Abolaji Rasaki,Tiju Thomas, Minghui Yang, Progress in Solid State Chemistry (2020): 100282.
https://doi.org/10.1016/j.progsolidstchem.2020.100282
Platinum decorated mesoporous titanium nitride for fuel-cell type methanol gas sensor
Da Meng, Shendan Zhang, Tiju Thomas, Ruiyang Zhao, Ying Shi, Fengdong Qu, Minghui Yang, Sensors and Actuators B: Chemical 308 (2020)
https://doi.org/10.1016/j.snb.2020.127713
Cobalt Nanoparticles Modified Single-Walled Titanium Carbonitride Nanotube Derived from Solid-Solid Separation for Oxygen Reduction Reaction in Alkaline Solution
Sefiu Abolaji Rasaki, Zhangwei Chen,Hangjia Shen, Haichuan Guo, Tiju Thomas & Minghui Yang, Electrocatalysis (2020): 1-14.
https://www.x-mol.com/paperRedirect/1286735117657227264
Mixed ternary transition metal nitrides: A comprehensive review of synthesis, electronic structure, and properties of engineering relevance
Ayesha KhanTareenabG. SudhaPriyangacSantoshBeharacTijuThomascdMinghuiYanga , Progress in Solid State Chemistry 53 (2019): 1-26
https://doi.org/10.1016/j.progsolidstchem.2018.11.001
Amphoteric behavior of Dy3+ in Na0.5Bi0.5TiO3: neutron diffraction and Raman studies
SantoshBeharaaKazutakaIkedabTijuThomasac , Ceramic International (2021)
https://doi.org/10.1016/j.ceramint.2021.01.149
Surface functionalized sensors for humidity-independent gas detection
Dr. Fengdong Qu,Shendan Zhang,Chaozhu Huang,Dr. Xuyun Guo,Dr. Ye Zhu,Dr. Tiju Thomas,Dr. Haichuan Guo,Prof. J. Paul Attfield,Prof. Minghui Yang , AngewandteChemie International Edition (2020)
https://doi.org/10.1002/anie.202015856
Ceria for supercapacitors: dopant prediction, and validation in a device
SouravGhoshabKousikaAnbalaganaU. NaveenKumaraTijuThomasacG. RangaRaobc , Applied Materials Today (2020)
https://doi.org/10.1016/j.apmt.2020.100872
Surface oxide-rich activation layer (SOAL) on Ni2Mo3N for rapid and durable oxygen evolution reaction
Yao Yuan,Dr. Samira Adimi,Dr. Xuyun Guo,Dr. Tiju Thomas,Dr. Ye Zhu,Dr. Haichuan Guo,G. Sudha Priyanga,Pilsun Yoo,Prof. Jiacheng Wang,Prof. Jian Chen,Dr. Peilin Liao,Prof. J. Paul Attfield,Prof. Minghui Yang, AngewandteChemie International Edition (2020)
https://doi.org/10.1002/anie.202008116
Enhanced solar light driven hydrogen generation and environment remediation through Nd incorporated ZnIn2S4
R.Janania G.Sudha Priyangab Santosh Beharab Ambrose AshwinMelvinc A.R.M.Shaheerd Tiju Thomasb Bernaurdshaw Neppoliand Shubra Singha , Renewable Energy (2020)
https://doi.org/10.1016/j.renene.2020.09.081
Anti-perovskite metal carbides: a new family of promising electrocatalysis for oxygen reduction in alkaline solution
Sefiu AbolajiRasakiabZhangweiChenaTijuThomasdMinghuiYang , Materials Research Bulletin (2021)
https://doi.org/10.1016/j.materresbull.2020.111014
Geometric Structure and Electronic Polarization Synergistically Boost Hydrogen Evolution Kinetics in Alkaline Medium
Shanlin Li , Ruguang Ma* , Yu Pei , Baohua Mao , Hongliang Lu , Minghui Yang , Tiju Thomas , Danmin Liu* , and Jiacheng Wang*, The Journal of Physical Chemistry Letters (2020)
https://doi.org/10.1021/acs.jpclett.0c00703
Highly Localized C-N2 Sites for Efficient Oxygen Reduction
Qiangjian Ju , Ruguang Ma*, Yifan Hu, Beibei Guo, Qian Liu, Tiju Thomas, Tao Zhang, Minghui Yang, Wei Chen, and Jiacheng Wang*, ACS Catalysis (2020)
https://doi.org/10.1021/acscatal.0c00474
(Au) nanocluster decorated Nickel nitride as stable electrocatalyst for oxygen evolution reaction in alkaline solution
Mengyao Lv,Ying Zhou,Sefiu Abolaji Rasaki,Hangjia Shen,Chuanxi Wang,Weiyu Song,Tiju Thomas,Dr. Minghui Yang,Jun Wang , ChemElectroChem, 6(22), 5744-5749 (2019)
https://doi.org/10.1002/celc.201901439
Size and temperature dependent specific heat capacity and diffusion constants of ultra-small BaTaO2N nanoparticles
A. Kousika, Bruno D’Aguanno & Tiju Thomas, Applied Nanoscience 10,767-773 (2020)
https://doi.org/10.1007/s13204-019-01146-7
Magnetism, half-metallicity and bonding in AlFeO3 and the impact of In-doping
G.Sudha PriyangaTijuThomas, Journal of Magnestism and Magnetic materials, Volume 497, 1 March 2020
https://doi.org/10.1016/j.jmmm.2019.165909
Nickel hydroxide with structural defects for sensitive detection of Pb(Ⅱ) and Cd(Ⅱ) ions in aque-ous media
Fenghui Fan, Longhai Pan, Mohammad Raza Miah, Hangjia Shen, Bhuvanasundari S, Tiju Thomas, Minghui Yang, Journal of Electrochemical Society, B1330-B1334, 166(14) (2019)
http://dx.doi.org/10.1149/2.1141914jes
What dominates heat transfer performance of hybrid nanofluid in single pass shell and tube heat exchanger?
Anitha S, Parthiban V., Tiju Thomas, MoorthiPichumani, Advanced Powder Technology 30(12), 3107-3117 (2019)
https://doi.org/10.1016/j.apt.2019.09.018
Modelling thermochemical reversible dot-to-rod transformation in colloidal nanomaterials
ShivaniVardhanapu, Saif Saeed Khan, RogithVijayakrishnan, Himanshu Ranjan, BhusankarTalluri, TijuThomas, Colloids and Surfaces A: Physicochemical and Engineering Aspects 581, 123784 (2019)
https://doi.org/10.1016/j.colsurfa.2019.123784
Nanocomposites of digestively ripened copper oxide quantum dots and graphene oxide as a binder free battery-like supercapacitor electrode material
BhusankarTalluri, Sourav Ghosh, G Ranga Rao, Tiju Thomas, ElectrochimicaActa 321, 134709 (2019)
https://doi.org/10.1016/j.electacta.2019.134709
Synthesis of Stable Al(0) Nanoparticles in Water in the form of Al(0)@Cu and Sequestration of Cu2+ (aq.) with Simultaneous H2 Production
Abdul Malek, Edamana Prasad and Tiju Thomas, ACS Sustainable Chemistry
https://doi.org/10.1021/acssuschemeng.9b00340
Nickel based transition metals nitride (TMN) electrocatalysts in oxygen evolution reaction (OER)
Ayesha Tareen, SudhaPriyanga, Erum Pervaiz, Tiju Thomas, Minghui Yang, WiileyChemSusChem 12(17), 3941-3954 (2019)
https://doi.org/10.1002/cssc.201900553
Solid-Solid Separation Approach for Preparation of Carbon-Supported Cobalt Carbide Nano-particles catalysts for Oxygen Reduction
RasakiSefiu, Shen Hangjia, Tiju Thomas, Minghui Yang, ACS Applied Nano Materials 26, 3662-3670 (2019
https://doi.org/10.1021/acsanm.9b00601
Physicochemical properties of chimiedouce derived, digestively ripened, ultra-small (r<2 nm) ZnO QDs
BhusankarTalluri, and Tiju Thomas, Colloids and Surfaces A: Physicochemical and Engineering Aspects 575, 310-317 (2019
https://doi.org/10.1016/j.colsurfa.2019.05.026
Fabrication of Calotropis Giganteafibre reinforced compression spring for light weight applications
Renuga Devi, P K Devan, Tiju Thomas, Composites Part B 172 (1), 281-289 (2019)
https://doi.org/10.1016/j.compositesb.2019.05.037
A comprehensive review on metal oxynitrides as promising electrode material for supercapacitor applications
Naveen Kumar, Sourav Ghosh, Tiju Thomas, ChemElectroChem 6(5), 1255-1272 (2018)
https://doi.org/10.1002/celc.201801542
Geopolymer for use in heavy metals adsorption, and advanced oxidative processes: a critical review
Sefiu Abolaji Rasaki, Zhang Bingxue, Rohiverth Guarecuco, Tiju Thomas, and Yang Minghui, Journal of Cleaner Production, 213, 42-58 (2018)
https://doi.org/10.1016/j.jclepro.2018.12.145
Effective mass and optical properties of orthorhombic Al1-xInxFeO3 perovskite: an ab initio study
Sudha Priyanka and Tiju Thomas, Computational Materials Science 159, 222-227 (2018)
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