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Rajeev Ahuja - Publications

Affiliations: 
Department of Physics and Astronomy Upsala Universitet 
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Year Citation  Score
2022 Nair AS, Anoop A, Ahuja R, Pathak B. Relativistic Effects in Platinum Nanocluster Catalysis: A Statistical Ensemble-Based Analysis. The Journal of Physical Chemistry. A. 126: 1345-1359. PMID 35188378 DOI: 10.1021/acs.jpca.1c09981  0.506
2021 Nair AS, Anoop A, Ahuja R, Pathak B. Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: A global optimization study. Journal of Computational Chemistry. PMID 34309891 DOI: 10.1002/jcc.26725  0.471
2021 Tsuppayakorn-Aek P, Sukmas W, Ahuja R, Luo W, Bovornratanaraks T. Stabilization and electronic topological transition of hydrogen-rich metal LiMoH under high pressures from first-principles predictions. Scientific Reports. 11: 4079. PMID 33602984 DOI: 10.1038/s41598-021-83468-7  0.305
2020 Nair AS, Ahuja R, Pathak B. Unraveling the single-atom electrocatalytic activity of transition metal-doped phosphorene. Nanoscale Advances. 2: 2410-2421. PMID 36133380 DOI: 10.1039/d0na00209g  0.516
2020 Patel A, Singh D, Sonvane Y, Thakor PB, Ahuja R. High thermoelectric performance in two dimensional Janus monolayer material WS-X (X=Se, Te). Acs Applied Materials & Interfaces. PMID 32931245 DOI: 10.1021/Acsami.0C13960  0.344
2020 Sharma P, Minakshi Sundaram M, Watcharatharapong T, Laird DW, Euchner H, Ahuja R. Zn metal atom doping on the surface plane of 1D NiMoO4 nanorods with improved redox chemistry. Acs Applied Materials & Interfaces. PMID 32930565 DOI: 10.1021/Acsami.0C13755  0.371
2020 Kaewmaraya T, Ngamwongwan L, Moontragoon P, Jarernboon W, Singh D, Ahuja R, Karton A, Hussain T. Novel green phosphorene as a superior chemical gas sensing material. Journal of Hazardous Materials. 401: 123340. PMID 32652419 DOI: 10.1016/J.Jhazmat.2020.123340  0.365
2020 Panigrahi P, Kumar A, Bae H, Lee H, Ahuja R, Hussain T. Capacity enhancement of polylithiated functionalized boron nitride nanotubes: an efficient hydrogen storage medium. Physical Chemistry Chemical Physics : Pccp. PMID 32618312 DOI: 10.1039/D0Cp01237H  0.345
2020 Liu Z, Ahuja R, Li H, Luo W. Mechanical and electronic properties of van der Waals layered hcp PdH. Scientific Reports. 10: 8037. PMID 32415156 DOI: 10.1038/S41598-020-61385-5  0.385
2020 Gahlot S, Dappozze F, Singh D, Ahuja R, Cardenas L, Burel L, Amans D, Guillard C, Mishra S. Room-temperature conversion of CuSe to CuAgSe nanoparticles to enhance the photocatalytic performance of their composites with TiO. Dalton Transactions (Cambridge, England : 2003). PMID 32129381 DOI: 10.1039/C9Dt04726C  0.302
2020 Chafai A, Essaoudi I, Ainane A, Ahuja R. Nonlinear optical characteristics of an exciton in a GaSb-capped InSb heterodot: role of size control European Physical Journal Plus. 135: 1-12. DOI: 10.1140/Epjp/S13360-019-00003-4  0.323
2020 Singh D, Shukla V, Ahuja R. Optical excitations and thermoelectric properties of two-dimensional holey graphene Physical Review B. 102. DOI: 10.1103/Physrevb.102.075444  0.373
2020 Bouziani I, Kibbou M, Haman Z, Benhouria Y, Essaoudi I, Ainane A, Ahuja R. Electronic and optical properties of ZnO nanosheet doped and codoped with Be and/or Mg for ultraviolet optoelectronic technologies: density functional calculations Physica Scripta. 95: 15804. DOI: 10.1088/1402-4896/Ab461A  0.345
2020 Majumdar A, Chakraborty S, Ahuja R. Emerging piezochromism in transparent lead free perovskite Rb3X2I9 (X = Sb, Bi) under compression: A comparative theoretical insight Journal of Applied Physics. 128: 45102. DOI: 10.1063/5.0019132  0.37
2020 Mishra P, Singh D, Sonvane Y, Ahuja R. Metal-functionalized 2D boron sulfide monolayer material enhancing hydrogen storage capacities Journal of Applied Physics. 127: 184305. DOI: 10.1063/5.0008980  0.334
2020 Ji C, Li B, Liu W, Smith JS, Björling A, Majumdar A, Luo W, Ahuja R, Shu J, Wang J, Sinogeikin S, Meng Y, Prakapenka VB, Greenberg E, Xu R, et al. Crystallography of low Z material at ultrahigh pressure: Case study on solid hydrogen Matter and Radiation At Extremes. 5: 038401. DOI: 10.1063/5.0003288  0.329
2020 Anikina E, Hussain T, Beskachko V, Ahuja R. Elucidating hydrogen storage properties of two-dimensional siligraphene (SiC8) monolayers upon selected metal decoration Sustainable Energy and Fuels. DOI: 10.1039/D0Se00852D  0.357
2020 Khossossi N, Benhouria Y, Naqvi SR, Panda PKK, Essaoudi I, Ainane A, Ahuja R. Hydrogen storage characteristics of Li and Na decorated 2D boron phosphide Sustainable Energy and Fuels. 4: 4538-4546. DOI: 10.1039/D0Se00709A  0.38
2020 Mishra P, Singh D, Sonvane Y, Ahuja R. Two-dimensional boron monochalcogenide monolayer for thermoelectric material Sustainable Energy and Fuels. 4: 2363-2369. DOI: 10.1039/D0Se00004C  0.359
2020 Bhuyan PD, Sonvane Y, Gajjar PN, Ahuja R, Gupta SK. Ultrathin nanowire PdX2 (X = P, As): stability, electronic transport and thermoelectric properties New Journal of Chemistry. DOI: 10.1039/D0Nj03604H  0.378
2020 Yang X, Singh D, Xu Z, Ahuja R. Sensing the polar molecules MH3 (M = N, P, or As) with a Janus NbTeSe monolayer New Journal of Chemistry. 44: 7932-7940. DOI: 10.1039/D0Nj01022G  0.301
2020 Singh D, Panda PK, Khossossi N, Mishra YK, Ainane A, Ahuja R. Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal–semiconductor hybrid 2D materials Catalysis Science & Technology. 10: 3279-3289. DOI: 10.1039/D0Cy00420K  0.365
2020 Singh D, Shukla V, Panda PK, Mishra YK, Rubahn HG, Ahuja R. Carbon-phosphide monolayer with high carrier mobility and perceptible I–V response for superior gas sensing New Journal of Chemistry. 44: 3777-3785. DOI: 10.1039/C9Nj06447H  0.339
2020 Anikina E, Hussain T, Beskachko V, Bae H, Lee H, Ahuja R. Tunning Hydrogen Storage Properties of Carbon Ene–Yne Nanosheets through Selected Foreign Metal Functionalization Journal of Physical Chemistry C. 124: 16827-16837. DOI: 10.1021/Acs.Jpcc.0C04254  0.353
2020 Kotmool K, Tsuppayakorn-aek P, Kaewmaraya T, Pinsook U, Ahuja R, Bovornratanaraks T. Structural Phase Transitions, Electronic Properties, and Hardness of RuB4 under High Pressure in Comparison with FeB4 and OsB4 The Journal of Physical Chemistry C. 124: 14804-14810. DOI: 10.1021/Acs.Jpcc.0C03959  0.357
2020 Bouziani I, Haman Z, Kibbou M, Benhouria Y, Essaoudi I, Ainane A, Ahuja R. Ab initio study of electronic and optical properties of penta-SiC2 and -SiGeC4 monolayers for solar energy conversion Superlattices and Microstructures. 142: 106524. DOI: 10.1016/J.Spmi.2020.106524  0.395
2020 Ren Y, Ren X, Ahuja R, Qian Z. First-principles calculations into LiAl(NH2)4 and its derivative hydrides for potential sodium storage Results in Physics. 103408. DOI: 10.1016/J.Rinp.2020.103408  0.314
2020 Benhouria Y, Kibbou M, Khossossi N, Foshi J, Essaoudi I, Oubelkacem A, Ainane A, Ahuja R. Carbides-anti-perovskites Mn3(Sn, Zn)C: Potential candidates for an application in magnetic refrigeration Physica E-Low-Dimensional Systems & Nanostructures. 124: 114317. DOI: 10.1016/J.Physe.2020.114317  0.38
2020 Zidane M, Salmani EM, Majumdar A, Ez-Zahraouy H, Benyoussef A, Ahuja R. Electrical and thermal transport properties of Fe–Ni based ternary alloys in the earth's inner core: An ab initio study Physics of the Earth and Planetary Interiors. 301: 106465. DOI: 10.1016/J.Pepi.2020.106465  0.319
2020 Srimathi K, Hussain T, Panigrahi P, Subramaniam NG, Ahuja R. Influence of Sodium Iodide doped polypyrrole on green synthesized aluminum doped ZnO for the enhanced charge separation at the interface Optical Materials. 99: 109568. DOI: 10.1016/J.Optmat.2019.109568  0.338
2020 Yang X, Luo W, Ahuja R. Fluoride ion batteries: Designing flexible M2CH2 (M=Ti or V) MXenes as high-capacity cathode materials Nano Energy. 74: 104911. DOI: 10.1016/J.Nanoen.2020.104911  0.333
2020 Anikina E, Banerjee A, Beskachko V, Ahuja R. Influence of Kubas-type interaction of B–Ni codoped graphdiyne with hydrogen molecules on desorption temperature and storage efficiency Materials Today Energy. 16: 100421. DOI: 10.1016/J.Mtener.2020.100421  0.376
2020 Allal A, Halit M, Saib S, Azzouz L, Maabed S, Bouchenafa M, Ahuja R. A comparative theoretical investigation of optoelectronic and mechanical properties of KYS2 and KLaS2 Materials Science in Semiconductor Processing. 113: 105048. DOI: 10.1016/J.Mssp.2020.105048  0.372
2020 Bouziani I, Benhouria Y, Essaoudi I, Ainane A, Ahuja R. High Curie temperature in halfmetallic ferromagnets (Zn, Cr, Ti)Se and (Zn, Cr, Ti)Te for spintronic devices: Ab initio and Monte Carlo treatments Materials Science and Engineering B-Advanced Functional Solid-State Materials. 253: 114484. DOI: 10.1016/J.Mseb.2019.114484  0.318
2020 Tien NT, Thao PTB, Phuc VT, Ahuja R. Influence of edge termination on the electronic and transport properties of sawtooth penta-graphene nanoribbons Journal of Physics and Chemistry of Solids. 146: 109528. DOI: 10.1016/J.Jpcs.2020.109528  0.364
2020 Kibbou M, Benhouria Y, Boujnah M, Essaoudi I, Ainane A, Ahuja R. The electronic, magnetic and electrical properties of Mn2FeReO6: Ab-initio calculations and Monte-Carlo simulation Journal of Magnetism and Magnetic Materials. 495: 165833. DOI: 10.1016/J.Jmmm.2019.165833  0.378
2020 Deshpande SS, Deshpande MD, Hussain T, Ahuja R. Investigating CO2 storage properties of C2N monolayer functionalized with small metal clusters Journal of Co 2 Utilization. 35: 1-13. DOI: 10.1016/J.Jcou.2019.08.014  0.332
2020 Allal A, Bouchenafa M, Halit M, Saib S, Liu Z, Luo W, Ahuja R. Structural stability, mechanical, electronic and optical behaviour of RbXS2 (X = Y and La) under high pressure: A first-principle study Journal of Alloys and Compounds. 848: 156401. DOI: 10.1016/J.Jallcom.2020.156401  0.375
2020 Banerjee A, Chakraborty S, Ahuja R. Reaction coordinate mapping of hydrogen evolution mechanism on Mg3N2 monolayer International Journal of Hydrogen Energy. 45: 22848-22854. DOI: 10.1016/J.Ijhydene.2020.06.158  0.345
2020 Mishra P, Singh D, Sonvane Y, Ahuja R. Enhancement of hydrogen storage capacity on co-functionalized GaS monolayer under external electric field International Journal of Hydrogen Energy. 45: 12384-12393. DOI: 10.1016/J.Ijhydene.2020.02.186  0.313
2020 Panigrahi P, Kumar A, Karton A, Ahuja R, Hussain T. Remarkable improvement in hydrogen storage capacities of two-dimensional carbon nitride (g-C3N4) nanosheets under selected transition metal doping International Journal of Hydrogen Energy. 45: 3035-3045. DOI: 10.1016/J.Ijhydene.2019.11.184  0.337
2020 Du W, Zhao C, Liu K, Li H, Chen Y, Bai Y, Ahuja R, Qian Z. Defective and doped aluminum nitride monolayers for NO adsorption: Physical insight Chemical Physics Letters. 753: 137592. DOI: 10.1016/J.Cplett.2020.137592  0.323
2020 Patel A, Singh D, Sonvane Y, Thakor PB, Ahuja R. Bulk and monolayer As2S3 as promising thermoelectric material with high conversion performance Computational Materials Science. 183: 109913. DOI: 10.1016/J.Commatsci.2020.109913  0.346
2020 Hussain T, Sajjad M, Singh D, Bae H, Lee H, Larsson JA, Ahuja R, Karton A. Sensing of volatile organic compounds on two-dimensional nitrogenated holey graphene, graphdiyne, and their heterostructure Carbon. 163: 213-223. DOI: 10.1016/J.Carbon.2020.02.078  0.366
2020 Roondhe B, Sharma V, Kagdada HL, Singh DK, Dasgupta TS, Ahuja R. Enhancing the electronic and phonon transport properties of two-dimensional hexagonal boron nitride through oxygenation: A first principles study Applied Surface Science. 533: 147513. DOI: 10.1016/J.Apsusc.2020.147513  0.366
2020 Zhao X, Panda PK, Singh D, Yang X, Mishra YK, Ahuja R. 2D g-C3N4 monolayer for amino acids sequencing Applied Surface Science. 528: 146609. DOI: 10.1016/J.Apsusc.2020.146609  0.314
2020 Majumdar A, Yang X, Luo W, Chowdhury S, Chakraborty S, Ahuja R. High exothermic dissociation in van der Waals like hexagonal two dimensional nitrogene from first–principles molecular dynamics Applied Surface Science. 529: 146552. DOI: 10.1016/J.Apsusc.2020.146552  0.348
2020 Naqvi SR, Hussain T, Gollu SR, Luo W, Ahuja R. Superior sensitivity of metal functionalized boron carbide (BC3) monolayer towards carbonaceous pollutants Applied Surface Science. 512: 145637. DOI: 10.1016/J.Apsusc.2020.145637  0.328
2020 Roondhe B, Jha PK, Ahuja R. Haeckelite boron nitride as nano sensor for the detection of hazardous methyl mercury Applied Surface Science. 506: 144860. DOI: 10.1016/J.Apsusc.2019.144860  0.351
2020 Naqvi SR, Shukla V, Jena NK, Luo W, Ahuja R. Exploring two-dimensional M2NS2 (M = Ti, V) MXenes based gas sensors for air pollutants Applied Materials Today. 19: 100574. DOI: 10.1016/J.Apmt.2020.100574  0.326
2019 Das A, Singh D, Saini CP, Ahuja R, Kaur A, Aliukov S. Orbital hybridization-induced band offset phenomena in NiCdO thin films. Nanoscale. PMID 31829381 DOI: 10.1039/C9Nr05184H  0.346
2019 Singh D, Gupta SK, Lukačević I, Mužević M, Sonvane Y, Ahuja R. Effect of electric field on optoelectronic properties of indiene monolayer for photoelectric nanodevices. Scientific Reports. 9: 17300. PMID 31754177 DOI: 10.1038/S41598-019-53631-2  0.349
2019 Panigrahi P, Hussain T, Karton A, Ahuja R. Elemental Substitution of Two-Dimensional Transition Metal Dichalcogenides (MoSe2 and MoTe2): Implications for Enhanced Gas Sensing. Acs Sensors. PMID 31565924 DOI: 10.1021/Acssensors.9B01044  0.377
2019 Ji C, Li B, Liu W, Smith JS, Majumdar A, Luo W, Ahuja R, Shu J, Wang J, Sinogeikin S, Meng Y, Prakapenka VB, Greenberg E, Xu R, Huang X, et al. Ultrahigh-pressure isostructural electronic transitions in hydrogen. Nature. 573: 558-562. PMID 31554980 DOI: 10.1038/S41586-019-1565-9  0.371
2019 Johansson MB, Philippe B, Banerjee A, Phuyal D, Mukherjee S, Chakraborty S, Cameau M, Zhu H, Ahuja R, Boschloo G, Rensmo H, Johansson EMJ. Cesium Bismuth Iodide Solar Cells from Systematic Molar Ratio Variation of CsI and BiI. Inorganic Chemistry. PMID 31483638 DOI: 10.1021/Acs.Inorgchem.9B01233  0.345
2019 Qian Z, Zhang H, Jiang G, Bai Y, Ren Y, Du W, Ahuja R. Ab Initio Screening of Doped Mg(AlH) Systems for Conversion-Type Lithium Storage. Materials (Basel, Switzerland). 12. PMID 31443234 DOI: 10.3390/Ma12162599  0.371
2019 Khossossi N, Banerjee A, Benhouria Y, Essaoudi I, Ainane A, Ahuja R. Ab initio study of a 2D h-BAs monolayer: a promising anode material for alkali-metal ion batteries. Physical Chemistry Chemical Physics : Pccp. PMID 31397457 DOI: 10.1039/C9Cp03242H  0.338
2019 Das A, Saini CP, Singh D, Ahuja R, Kaur A, Aliukov S, Shukla D, Singh F. High temperature-mediated rocksalt to wurtzite phase transformation in cadmium oxide nanosheets and its theoretical evidence. Nanoscale. PMID 31355382 DOI: 10.1039/C9Nr01832H  0.36
2019 Bovornratanaraks T, Tsuppayakorn-Aek P, Luo W, Ahuja R. Ground-state structure of semiconducting and superconducting phases in xenon carbides at high pressure. Scientific Reports. 9: 2459. PMID 30792456 DOI: 10.1038/S41598-019-39176-4  0.377
2019 Abdel-Hafiez M, Thiyagarajan R, Majumdar A, Ahuja R, Luo W, Vasiliev AN, Maarouf AA, Zybtsev SG, Pokrovskii VY, V-Zaitsev-Zotov S, Pavlovskiy VV, Pai WW, Yang W, Kulik L. Pressure-induced reentrant transition in NbS3 phases : Combined Raman scattering and x-ray diffraction study Physical Review B. 99: 235126. DOI: 10.1103/Physrevb.99.235126  0.301
2019 Arslanov TR, Dzhamamedov RG, Zakhvalinskii VS, Kochura A, Rodionov VV, Ahuja R. Low energy band gap state in compressed needlelike structure of CdSb:Ni Applied Physics Letters. 115: 252101. DOI: 10.1063/1.5129131  0.381
2019 Yang X, Singh D, Xu Z, Wang Z, Ahuja R. An emerging Janus MoSeTe material for potential applications in optoelectronic devices Journal of Materials Chemistry C. 7: 12312-12320. DOI: 10.1039/C9Tc03936H  0.308
2019 Poonia E, Mishra PK, Kiran V, Sangwan J, Kumar R, Rai PK, Malik R, Tomer VK, Ahuja R, Mishra YK. Aero-gel based CeO2 nanoparticles: synthesis, structural properties and detailed humidity sensing response Journal of Materials Chemistry C. 7: 5477-5487. DOI: 10.1039/C9Tc01081E  0.3
2019 Watcharatharapong T, Chakraborty S, Ahuja R. Mapping Sodium Intercalation Mechanism, Electrochemical Properties and Structural Evolution in Non-stoichiometric Alluaudite Na2+2δFe2-δ(SO4)3 Cathode Materials Journal of Materials Chemistry. 7: 17446-17455. DOI: 10.1039/C9Ta03930A  0.329
2019 Kansara S, Gupta SK, Sonvane Y, Pajtler MV, Ahuja R. Inquisitive Geometric Sites in h-BN Monolayer for Alkali Earth Metal Ion Batteries Journal of Physical Chemistry C. 123: 19340-19346. DOI: 10.1021/Acs.Jpcc.9B04498  0.348
2019 Behloul M, Benhouria Y, Ez-Zahraouy H, Essaoudi I, Ainane A, Ahuja R. Theoretical investigation of the electronic and magnetic properties of Zn (Fe, Co) Se : Ab initio calculations and Monte Carlo simulations Superlattices and Microstructures. 127: 66-70. DOI: 10.1016/J.Spmi.2018.03.010  0.363
2019 Chafai A, Essaoudi I, Ainane A, Ahuja R. Linear and nonlinear optical properties of donors inside a CdSe/ZnTe core/shell nanodot: Role of size modulation Results in Physics. 14: 102414. DOI: 10.1016/J.Rinp.2019.102414  0.307
2019 Tien NT, Thao PTB, Phuc VT, Ahuja R. Electronic and transport features of sawtooth penta-graphene nanoribbons via substitutional doping Physica E-Low-Dimensional Systems & Nanostructures. 114: 113572. DOI: 10.1016/J.Physe.2019.113572  0.357
2019 Shukla V, Jena NK, Naqvi SR, Luo W, Ahuja R. Modelling high-performing batteries with Mxenes : The case of S-functionalized two-dimensional nitride Mxene electrode Nano Energy. 58: 877-885. DOI: 10.1016/J.Nanoen.2019.02.007  0.311
2019 Klaa K, Labidi S, Banerjee A, Chakraborty S, Labidi M, Amara A, Bououdina M, Ahuja R. Composition dependent tuning of electronic and magnetic properties in transition metal substituted Rock-salt MgO Journal of Magnetism and Magnetic Materials. 475: 44-53. DOI: 10.1016/J.Jmmm.2018.11.065  0.409
2019 Houmad M, Essaoudi I, Ainane A, Kenz AE, Benyoussef A, Ahuja R. Improving the electrical conductivity of Siligraphene SiC7 by strain Optik. 177: 118-122. DOI: 10.1016/J.Ijleo.2018.08.123  0.306
2019 Nie X, Qian Z, Li H, Ahuja R, Liu X. Theoretical prediction of a novel aluminum nitride nanostructure: Atomistic exposure Ceramics International. 45: 23690-23693. DOI: 10.1016/J.Ceramint.2019.08.083  0.396
2019 Vovusha H, Hussain T, Sajjad M, Lee H, Karton A, Ahuja R, Schwingenschlögl U. Sensitivity enhancement of stanene towards toxic SO2 and H2S Applied Surface Science. 495: 143622. DOI: 10.1016/J.Apsusc.2019.143622  0.341
2019 Hussain T, Singh D, Gupta SK, Karton A, Sonvane Y, Ahuja R. Efficient and selective sensing of nitrogen-containing gases by Si2BN nanosheets under pristine and pre-oxidized conditions Applied Surface Science. 469: 775-780. DOI: 10.1016/J.Apsusc.2018.11.020  0.314
2018 Das T, Chakraborty S, Ahuja R, Das GP. TiS2 Monolayer Emerging as Ultrathin Bifunctional Catalyst: Influence of Defect and Functionalization. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 30552837 DOI: 10.1002/Cphc.201801031  0.39
2018 Shukla V, Grigoriev A, Jena NK, Ahuja R. Strain controlled electronic and transport anisotropies in two-dimensional borophene sheets. Physical Chemistry Chemical Physics : Pccp. 20: 22952-22960. PMID 30156222 DOI: 10.1039/C8Cp03815E  0.321
2018 Shukla V, Araujo RB, Jena NK, Ahuja R. Borophene's tryst with stability: exploring 2D hydrogen boride as an electrode for rechargeable batteries. Physical Chemistry Chemical Physics : Pccp. PMID 30109880 DOI: 10.1039/C8Cp03686A  0.323
2018 Singh D, Gupta SK, Sonvane Y, Hussain T, Ahuja R. Achieving ultrahigh carrier mobilities and opening the band gap in two-dimensional SiBN. Physical Chemistry Chemical Physics : Pccp. PMID 30102304 DOI: 10.1039/C8Cp03617A  0.365
2018 Hussain T, Vovusha H, Kaewmaraya T, Karton A, Amornkitbamrung V, Ahuja R. Graphitic Carbon Nitride Nano Sheets Functionalized With Selected Transition Metal Dopants: An Efficient Way To Store CO2. Nanotechnology. PMID 29998854 DOI: 10.1088/1361-6528/Aad2Ed  0.322
2018 Panigrahi P, Dhinakaran AK, Naqvi SR, Rao SG, Ahuja R, Hussain T. Light Metal Decorated Graphdiyne (GDY) Nanosheets for Reversible Hydrogen Storage. Nanotechnology. PMID 29808826 DOI: 10.1088/1361-6528/Aac84C  0.366
2018 Smazna D, Rodrigues J, Shree S, Postica V, Neubüser G, Martins AF, Ben Sedrine N, Jena NK, Siebert L, Schütt F, Lupan O, Ahuja R, Correia MR, Monteiro T, Kienle L, et al. Buckminsterfullerene hybridized zinc oxide tetrapods: defects and charge transfer induced optical and electrical response. Nanoscale. PMID 29781017 DOI: 10.1039/C8Nr01504J  0.331
2018 Hussain T, Panigrahi P, Dhinakaran AK, Sekar Y, Ahuja R. Efficient Adsorption Characteristics of Pristine and Silver Doped Graphene-Oxide Towards Contaminants: A Novel Approach To Water Purification Mechanism. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 29770540 DOI: 10.1002/Cphc.201800223  0.338
2018 Tsuppayakorn-Aek P, Luo W, Watcharatharapong T, Ahuja R, Bovornratanaraks T. Structural prediction of host-guest structure in lithium at high pressure. Scientific Reports. 8: 5278. PMID 29588486 DOI: 10.1038/S41598-018-23473-5  0.372
2018 Hussain T, Kaewmaraya T, Chakraborty S, Vovusha H, Amornkitbamrung V, Ahuja R. Defected and Functionalized Germanene based Nanosensors under Sulfur Comprising Gas Exposure. Acs Sensors. PMID 29582648 DOI: 10.1021/Acssensors.8B00167  0.361
2018 Jimlim P, Kotmool K, Pinsook U, Assabumrungrat S, Ahuja R, Bovornratanaraks T. Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure. Physical Chemistry Chemical Physics : Pccp. PMID 29568830 DOI: 10.1039/C7Cp07293G  0.364
2018 Tsuppayakorn-Aek P, Luo W, Ahuja R, Bovornratanaraks T. The High-Pressure Superconducting Phase of Arsenic. Scientific Reports. 8: 3026. PMID 29445106 DOI: 10.1038/S41598-018-20088-8  0.34
2018 Tien NT, Phuc VT, Ahuja R. Tuning electronic transport properties of zigzag graphene nanoribbons with silicon doping and phosphorus passivation Aip Advances. 8: 85123. DOI: 10.1063/1.5035385  0.345
2018 Cheng K, Guo Y, Han N, Jiang X, Zhang J, Ahuja R, Su Y, Zhao J. 2D lateral heterostructures of group-III monochalcogenide: Potential photovoltaic applications Applied Physics Letters. 112: 143902. DOI: 10.1063/1.5020618  0.357
2018 Long D, Li M, Meng D, Ahuja R, He Y. Theoretical investigation of the structural, electronic, and thermodynamic properties of CdS1-xSex alloys Journal of Applied Physics. 123: 105103. DOI: 10.1063/1.5018381  0.374
2018 Djouambi N, Bougheloum C, Messalhi A, Bououdina M, Banerjee A, Chakraborty S, Ahuja R. New Concept on Photocatalytic Degradation of Thiophene Derivatives: Experimental and DFT Studies The Journal of Physical Chemistry C. 122: 15646-15651. DOI: 10.1021/Acs.Jpcc.8B03640  0.33
2018 Srivastava A, Khan MS, Ahuja R. Electron transport in NH3/NO2 sensed buckled antimonene Solid State Communications. 272: 1-7. DOI: 10.1016/J.Ssc.2018.01.006  0.371
2018 Hussain T, Vovusha H, Kaewmaraya T, Amornkitbamrung V, Ahuja R. Adsorption Characteristics of DNA Nucleobases, Aromatic Amino Acids and Heterocyclic Molecules on Silicene and Germanene Monolayers Sensors and Actuators B-Chemical. 255: 2713-2720. DOI: 10.1016/J.Snb.2017.09.083  0.301
2018 Belghit R, Belkhir H, Kadri MT, Heciri D, Bououdina M, Ahuja R. Structural, elastic, electronic and optical properties of novel antiferroelectric KNaX (X = S, Se, and Te) compounds: First principles study Physica B-Condensed Matter. 545: 18-29. DOI: 10.1016/J.Physb.2018.05.025  0.375
2018 Bouziani I, Benhouria Y, Essaoudi I, Ainane A, Ahuja R. Magnetoelectronic properties of GaN codoped with (V, Mn) impurities for spintronic devices : Ab-initio and Monte Carlo studies Physica a-Statistical Mechanics and Its Applications. 512: 1249-1259. DOI: 10.1016/J.Physa.2018.08.153  0.313
2018 Saraf D, Chakraborty S, Kshirsagar A, Ahuja R. In pursuit of bifunctional catalytic activity in PdS2 pseudo-monolayer through reaction coordinate mapping Nano Energy. 49: 283-289. DOI: 10.1016/J.Nanoen.2018.04.019  0.343
2018 Pandey K, Singh D, Gupta SK, Yadav P, Sonvane Y, Lukačević I, Kumar M, Kumar M, Ahuja R. Improving electron transport in the hybrid perovskite solar cells using CaMnO3-based buffer layer Nano Energy. 45: 287-297. DOI: 10.1016/J.Nanoen.2018.01.009  0.311
2018 Bouziani I, Benhouria Y, Essaoudi I, Ainane A, Ahuja R. Magnetoelectronic properties of Vanadium impurities co-doped (Cd, Cr)Te compound for spintronic devices: First principles calculations and Monte Carlo simulation Journal of Magnetism and Magnetic Materials. 466: 420-429. DOI: 10.1016/J.Jmmm.2018.07.033  0.341
2018 Jiang G, Qian Z, Bououdina M, Ahuja R, Liu X. Exploring pristine and Li-doped Mg2NiH4 compounds with potential lithium-storage properties: Ab initio insight Journal of Alloys and Compounds. 746: 140-146. DOI: 10.1016/J.Jallcom.2018.02.290  0.332
2018 Long D, Li M, Meng D, He Y, Yoon IT, Ahuja R, Luo W. Accounting for the thermo-stability of PdHx (x = 1–3) by density functional theory International Journal of Hydrogen Energy. 43: 18372-18381. DOI: 10.1016/J.Ijhydene.2018.08.030  0.367
2018 Heciri D, Belkhir H, Hamidani A, Bououdina M, Ahuja R. Theoretical investigation of structural, electronic and optical properties of (BeS)1/(BeSe)1, (BeSe)1/(BeTe)1 and (BeS)1/(BeTe)1 superlattices under pressure Chemical Physics Letters. 713: 71-84. DOI: 10.1016/J.Cplett.2018.10.008  0.336
2018 Belghit R, Belkhir H, Heciri D, Bououdina M, Kadri MT, Ahuja R. First principles study of structural, mechanical and electronic properties of the ternary alkali metal oxides KNaO and RbNaO Chemical Physics Letters. 706: 684-693. DOI: 10.1016/J.Cplett.2018.07.013  0.395
2018 Manotum R, Klinkla R, Pinsook U, Kotmool K, Tsuppayakorn-aek P, Ahuja R, Bovornratanaraks T. Effect of pressure on the structure stability, electronic structure and band gap engineering in Zn16O1S15 Computational Condensed Matter. 17: e00332. DOI: 10.1016/J.Cocom.2018.E00332  0.389
2018 Behloul M, Benhouria Y, Essaoudi I, Ainane A, Ez-zahraouy H, Ahuja R. Ferromagnetism induced by Cr, V single and double impurities doped BN from Ab-initio and Monte Carlo study Computational Condensed Matter. 16. DOI: 10.1016/J.Cocom.2018.E00317  0.38
2018 Ouyang T, Qian Z, Hao X, Ahuja R, Liu X. Effect of defects on adsorption characteristics of AlN monolayer towards SO2 and NO2: Ab initio exposure Applied Surface Science. 462: 615-622. DOI: 10.1016/J.Apsusc.2018.08.073  0.349
2018 Hussain T, Vovusha H, Umer R, Ahuja R. Superior sensing affinities of acetone towards vacancy induced and metallized ZnO monolayers Applied Surface Science. 456: 711-716. DOI: 10.1016/J.Apsusc.2018.06.155  0.368
2018 Panigrahi P, Naqvi SR, Hankel M, Ahuja R, Hussain T. Enriching the hydrogen storage capacity of carbon nanotube doped with polylithiated molecules Applied Surface Science. 444: 467-473. DOI: 10.1016/J.Apsusc.2018.02.040  0.345
2018 Ouyang T, Qian Z, Ahuja R, Liu X. First-principles investigation of CO adsorption on pristine, C-doped and N-vacancy defected hexagonal AlN nanosheets Applied Surface Science. 439: 196-201. DOI: 10.1016/J.Apsusc.2018.01.040  0.369
2018 Naqvi SR, Hussain T, Luo W, Ahuja R. Metallized siligraphene nanosheets (SiC7) as high capacity hydrogen storage materials Nano Research. 11: 3802-3813. DOI: 10.1007/S12274-017-1954-Z  0.392
2017 Almeida R, Banerjee A, Chakraborty S, Almeida J, Ahuja R. Theoretical Evidences Behind Bifunctional Catalytic Activity in Pristine and Functionalized Al2C monolayer. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 28925531 DOI: 10.1002/Cphc.201700768  0.375
2017 Wang P, Jiang X, Hu J, Huang X, Zhao J, Ahuja R. Prediction of huge magnetic anisotropies in 5d transition metallocenes. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 28825594 DOI: 10.1088/1361-648X/Aa8755  0.326
2017 Yang X, Li H, Ahuja R, Kang T, Luo W. Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure. Scientific Reports. 7: 3520. PMID 28615686 DOI: 10.1038/S41598-017-02617-Z  0.313
2017 Triana CA, Araujo CM, Ahuja R, Niklasson GA, Edvinsson T. Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides. Scientific Reports. 7: 2044. PMID 28515466 DOI: 10.1038/S41598-017-01151-2  0.379
2017 Watcharatharapong T, Minakshi Sundaram M, Chakraborty S, Li D, Shafiullah GM, Aughterson RD, Ahuja R. Effect of transition metal cations on stability enhancement for molybdate based hybrid supercapacitor. Acs Applied Materials & Interfaces. PMID 28481523 DOI: 10.1021/Acsami.7B03836  0.348
2017 Gond R, Meena SS, Yusuf SM, Shukla V, Jena NK, Ahuja R, Okada S, Barpanda P. Enabling the Electrochemical Activity in Sodium Iron Metaphosphate [NaFe(PO3)3] Sodium Battery Insertion Material: Structural and Electrochemical Insights. Inorganic Chemistry. PMID 28462996 DOI: 10.1021/Acs.Inorgchem.7B00561  0.311
2017 Jena NK, Araujo RB, Shukla V, Ahuja R. Borophane as a Bench-mate of Graphene: A Potential 2D Material for Anode of Li and Na-ion Batteries. Acs Applied Materials & Interfaces. PMID 28443653 DOI: 10.1021/Acsami.7B01421  0.341
2017 Ji C, Goncharov AF, Shukla V, Jena NK, Popov D, Li B, Wang J, Meng Y, Prakapenka VB, Smith JS, Ahuja R, Yang W, Mao HK. Stability of Ar(H2)2 to 358 GPa. Proceedings of the National Academy of Sciences of the United States of America. PMID 28289218 DOI: 10.1073/Pnas.1700049114  0.339
2017 Kotmool K, Chakraborty S, Bovornratanaraks T, Ahuja R. Role of relativity in high-pressure phase transitions of thallium. Scientific Reports. 7: 42983. PMID 28216669 DOI: 10.1038/Srep42983  0.31
2017 Naqvi SR, Rao GS, Luo W, Ahuja R, Hussain T. Hexagonal Boron Nitride (h-BN) Sheets Decorated with OLi, ONa, and Li2 F Molecules for Enhanced Energy Storage. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 28098421 DOI: 10.1002/Cphc.201601063  0.333
2017 Araujo RB, Banerjee A, Panigrahi P, Yang L, Sjödin M, Strømme M, Araujo CM, Ahuja R. Assessing the electrochemical properties of polypyridine and polythiophene for prospective applications in sustainable organic batteries. Physical Chemistry Chemical Physics : Pccp. PMID 28091636 DOI: 10.1039/C6Cp07435A  0.314
2017 Sun W, Luo W, Feng Q, Ahuja R. Anisotropic distortion and Lifshitz transition in α -Hf under pressure Physical Review B. 95: 115130. DOI: 10.1103/Physrevb.95.115130  0.311
2017 Naqvi SR, Hussain T, Panigrahi P, Luo W, Ahuja R. Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping Rsc Advances. 7: 8598-8605. DOI: 10.1039/C6Ra24890J  0.35
2017 Mir SH, Chakraborty S, Wärnå J, Narayan S, Jha PC, Jha PK, Ahuja R. A comparative study of hydrogen evolution reaction on pseudo-monolayer WS2 and PtS2: insights based on the density functional theory Catalysis Science & Technology. 7: 687-692. DOI: 10.1039/C6Cy02426B  0.338
2017 Li Y, Li Y, Sa B, Ahuja R. Review of two-dimensional materials for photocatalytic water splitting from a theoretical perspective Catalysis Science & Technology. 7: 545-559. DOI: 10.1039/C6Cy02178F  0.31
2017 Philippe B, Jacobsson TJ, Correa-Baena J, Jena NK, Banerjee A, Chakraborty S, Cappel UB, Ahuja R, Hagfeldt A, Odelius M, Rensmo H. Valence Level Character in a Mixed Perovskite Material and Determination of the Valence Band Maximum from Photoelectron Spectroscopy: Variation with Photon Energy The Journal of Physical Chemistry C. 121: 26655-26666. DOI: 10.1021/Acs.Jpcc.7B08948  0.352
2017 Araujo RB, Banerjee A, Ahuja R. Divulging the Hidden Capacity and Sodiation Kinetics of NaxC6Cl4O2: A High Voltage Organic Cathode for Sodium Rechargeable Batteries The Journal of Physical Chemistry C. 121: 14027-14036. DOI: 10.1021/Acs.Jpcc.7B03621  0.337
2017 Naqvi SR, Hussain T, Luo W, Ahuja R. Exploring Doping Characteristics of Various Adatoms on Single-Layer Stanene The Journal of Physical Chemistry C. 121: 7667-7676. DOI: 10.1021/Acs.Jpcc.7B00468  0.387
2017 Bouibes A, Zaoui A, Luo W, Ahuja R. Promising optical characteristics of zinc peroxide from first-principles investigation Solid State Communications. 263: 6-9. DOI: 10.1016/J.Ssc.2017.06.012  0.35
2017 Chafai A, Essaoudi I, Ainane A, Dujardin F, Ahuja R. Tuning the binding energy of on-center donor in CdSe/ZnTe core/shell quantum dot by spatial parameters and magnetic field strength Physica E-Low-Dimensional Systems & Nanostructures. 94: 96-99. DOI: 10.1016/J.Physe.2017.07.016  0.305
2017 Parlak O, Kumar Mishra Y, Grigoriev A, Mecklenburg M, Luo W, Keene S, Salleo A, Schulte K, Ahuja R, Adelung R, Turner AP, Tiwari A. Hierarchical Aerographite nano-microtubular tetrapodal networks based electrodes as lightweight supercapacitor Nano Energy. 34: 570-577. DOI: 10.1016/J.Nanoen.2017.03.004  0.302
2017 Singh D, Gupta SK, Sonvane Y, Ahuja R. High performance material for hydrogen storage : Graphenelike Si2BN solid International Journal of Hydrogen Energy. 42: 22942-22952. DOI: 10.1016/J.Ijhydene.2017.07.082  0.349
2017 Qian Z, Raghubanshi H, Sterlin Leo Hudson M, Srivastava O, Liu X, Ahuja R. Ab initio insight into graphene nanofibers to destabilize hydrazine borane for hydrogen release Chemical Physics Letters. 669: 110-114. DOI: 10.1016/J.Cplett.2016.12.043  0.304
2017 Ragupathi V, Safiq M, Panigrahi P, Hussain T, Raman S, Ahuja R, Nagarajan GS. Enhanced electrochemical performance of LiMnBO3 with conductive glassy phase: a prospective cathode material for lithium-ion battery Ionics. 23: 1645-1653. DOI: 10.1007/S11581-017-2019-8  0.335
2017 Li J, Ahuja R. Unsaturated surface in CO saturation Surface and Interface Analysis. 49: 892-897. DOI: 10.1002/Sia.6238  0.301
2016 Kotmool K, Li B, Chakraborty S, Bovornratanaraks T, Luo W, Mao HK, Ahuja R. High pressure-induced distortion in face-centered cubic phase of thallium. Proceedings of the National Academy of Sciences of the United States of America. PMID 27655891 DOI: 10.1073/Pnas.1612468113  0.36
2016 Shi H, Hussain T, Ahuja R, Kang TW, Luo W. Role of vacancies, light elements and rare-earth metals doping in CeO2. Scientific Reports. 6: 31345. PMID 27554285 DOI: 10.1038/Srep31345  0.385
2016 Mir SH, Jha PC, Islam MS, Banarjee A, Luo W, Dabhi SD, Jha PK, Ahuja R. Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium. Scientific Reports. 6: 29309. PMID 27384709 DOI: 10.1038/Srep29309  0.328
2016 Ozaki N, Nellis WJ, Mashimo T, Ramzan M, Ahuja R, Kaewmaraya T, Kimura T, Knudson M, Miyanishi K, Sakawa Y, Sano T, Kodama R. Dynamic compression of dense oxide (Gd3Ga5O12) from 0.4 to 2.6 TPa: Universal Hugoniot of fluid metals. Scientific Reports. 6: 26000. PMID 27193942 DOI: 10.1038/Srep26000  0.302
2016 Minakshi M, Mitchell D, Jones R, Alenazey F, Watcharatharapong T, Chakraborty S, Ahuja R. Synthesis, structural and electrochemical properties of sodium nickel phosphate for energy storage devices. Nanoscale. PMID 27189034 DOI: 10.1039/C6Nr01179A  0.357
2016 Araujo RB, Chakraborty S, Barpanda P, Ahuja R. Na2M2(SO4)3 (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applications. Physical Chemistry Chemical Physics : Pccp. PMID 26996444 DOI: 10.1039/C6Cp00070C  0.31
2016 Dwibedi D, Ling CD, Araujo RB, Chakraborty S, Duraisamy S, Munichandraiah N, Ahuja R, Barpanda P. Ionothermal Synthesis of High-voltage Alluaudite Na2+2xFe2-x(SO4)3 Sodium Insertion Compound: Structural, Electronic and Magnetic Insights. Acs Applied Materials & Interfaces. PMID 26931644 DOI: 10.1021/Acsami.5B11302  0.328
2016 Rao GS, Hussain T, Islam MS, Sagynbaeva M, Gupta D, Panigrahi P, Ahuja R. Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules: enhanced CO2 capture. Nanotechnology. 27: 015502. PMID 26599020 DOI: 10.1088/0957-4484/27/1/015502  0.304
2016 Mahabal MS, Deshpande MD, Chakraborty S, Kang TW, Ahuja R. Rare earth functionalization effect in optical response of ZnO nano clusters European Physical Journal D. 70. DOI: 10.1140/Epjd/E2016-60314-8  0.303
2016 Triana CA, Araujo CM, Ahuja R, Niklasson GA, Edvinsson T. Electronic transitions induced by short-range structural order in amorphous TiO2 Physical Review B. 94: 165129. DOI: 10.1103/Physrevb.94.165129  0.344
2016 Mir SH, Chakraborty S, Jha PC, Wärnå J, Soni H, Jha PK, Ahuja R. Two-dimensional boron: Lightest catalyst for hydrogen and oxygen evolution reaction Applied Physics Letters. 109. DOI: 10.1063/1.4960102  0.355
2016 Anversa J, Chakraborty S, Piquini P, Ahuja R. High pressure driven superconducting critical temperature tuning in Sb2Se3 topological insulator Applied Physics Letters. 108. DOI: 10.1063/1.4950716  0.345
2016 Banerjee A, Araujo RB, Ahuja R. Unveiling the thermodynamic and kinetic properties of NaxFe(SO4)2 (x = 0–2): toward a high-capacity and low-cost cathode material Journal of Materials Chemistry A. 4: 17960-17969. DOI: 10.1039/C6Ta05330K  0.329
2016 Hussain T, Kaewmaraya T, Chakraborty S, Ahuja R. Defect and Substitution-Induced Silicene Sensor to Probe Toxic Gases Journal of Physical Chemistry C. 120: 25256-25262. DOI: 10.1021/Acs.Jpcc.6B08973  0.348
2016 Kotmool K, Bovornratanaraks T, Pinsook U, Ahuja R. Superhard Semiconducting Phase of Osmium Tetraboride Stabilizing at 11 GPa The Journal of Physical Chemistry C. 120: 23165-23171. DOI: 10.1021/Acs.Jpcc.6B07976  0.332
2016 Callini E, Aguey-Zinsou K, Ahuja R, Ares JRA, Bals S, Biliskov N, Chakraborty S, Charalambopoulou G, Chaudhary A, Cuevas F, Dam B, Jongh PEd, Dornheim M, Filinchuk Y, Novakovic JG, et al. Nanostructured materials for solid-state hydrogen storage : A review of the achievement of COST Action MP1103 International Journal of Hydrogen Energy. 41: 14404-14428. DOI: 10.1016/J.Ijhydene.2016.04.025  0.301
2015 Suksaengrat P, Amornkitbamrung V, Srepusharawoot P, Ahuja R. Density Functional Theory Study of Hydrogen Adsorption of Ti Decorated Mg-Metal Organic Framework-74. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 26717417 DOI: 10.1002/Cphc.201500981  0.315
2015 Rupp CJ, Chakraborty S, Anversa J, Baierle RJ, Ahuja R. Rationalizing Hydrogen and Oxygen Evolution Reaction Activity of Two-dimensional Hydrogenated Silicene and Germanene. Acs Applied Materials & Interfaces. PMID 26704530 DOI: 10.1021/Acsami.5B11513  0.369
2015 Lee J, Subramaniam NG, Agnieszka Kowalik I, Nisar J, Lee J, Kwon Y, Lee J, Kang T, Peng X, Arvanitis D, Ahuja R. Towards a new class of heavy ion doped magnetic semiconductors for room temperature applications. Scientific Reports. 5: 17053. PMID 26592564 DOI: 10.1038/Srep17053  0.338
2015 Sundaram MM, Watcharatharapong T, Chakraborty S, Ahuja R, Duraisamy S, Rao PT, Munichandraiah N. Synthesis, and crystal and electronic structure of sodium metal phosphate for use as a hybrid capacitor in non-aqueous electrolyte. Dalton Transactions (Cambridge, England : 2003). PMID 26530639 DOI: 10.1039/C5Dt03394B  0.367
2015 Mahabal MS, Deshpande MD, Hussain T, Ahuja R. Sensing Characteristics of a Graphene-like Boron Carbide Monolayer towards Selected Toxic Gases. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 26345696 DOI: 10.1002/Cphc.201500557  0.313
2015 Sun W, Luo W, Ahuja R. Stability of a new cubic monoxide of Thorium under pressure. Scientific Reports. 5: 13740. PMID 26337015 DOI: 10.1038/Srep13740  0.345
2015 Rupp CJ, Chakraborty S, Ahuja R, Baierle RJ. The effect of impurities in ultra-thin hydrogenated silicene and germanene: a first principles study. Physical Chemistry Chemical Physics : Pccp. 17: 22210-6. PMID 26243528 DOI: 10.1039/C5Cp03489B  0.377
2015 Kaewmaraya T, Luo W, Yang X, Panigrahi P, Ahuja R. A new, layered monoclinic phase of Co3O4 at high pressure. Physical Chemistry Chemical Physics : Pccp. 17: 19957-61. PMID 26166770 DOI: 10.1039/C5Cp02126J  0.333
2015 Hussain T, Maark TA, Chakraborty S, Ahuja R. Improvement in Hydrogen Desorption from β- and γ-MgH2 upon Transition-Metal Doping. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 26079892 DOI: 10.1002/Cphc.201500238  0.361
2015 Hussain T, Islam MS, Rao GS, Panigrahi P, Gupta D, Ahuja R. Hydrogen storage properties of light metal adatoms (Li, Na) decorated fluorographene monolayer. Nanotechnology. 26: 275401. PMID 26066734 DOI: 10.1088/0957-4484/26/27/275401  0.373
2015 Zhang X, Qin J, Liu H, Zhang S, Ma M, Luo W, Liu R, Ahuja R. Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide. Scientific Reports. 5: 8761. PMID 25737341 DOI: 10.1038/Srep08761  0.325
2015 Araujo RB, Chakraborty S, Ahuja R. Unveiling the charge migration mechanism in Na2O2: implications for sodium-air batteries. Physical Chemistry Chemical Physics : Pccp. 17: 8203-9. PMID 25732774 DOI: 10.1039/C4Cp05042H  0.337
2015 Arslanov TR, Mollaev AY, Kamilov IK, Arslanov RK, Kilanski L, Minikaev R, Reszka A, López-Moreno S, Romero AH, Ramzan M, Panigrahi P, Ahuja R, Trukhan VM, Chatterji T, Marenkin SF, et al. Pressure control of magnetic clusters in strongly inhomogeneous ferromagnetic chalcopyrites. Scientific Reports. 5: 7720. PMID 25579120 DOI: 10.1038/Srep07720  0.327
2015 Hussain T, Chakraborty S, Kang TW, Johansson B, Ahuja R. BC(3) sheet functionalized with lithium-rich species emerging as a reversible hydrogen storage material. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 634-9. PMID 25425330 DOI: 10.1002/Cphc.201402696  0.356
2015 Sagynbaeva M, Hussain T, Panigrahi P, Johansson B, Ahuja R. Complementing the adsorption energies of CO2, H2S and NO2 to h-BN sheets by doping with carbon Epl. 109. DOI: 10.1209/0295-5075/109/57008  0.311
2015 B. Araujo R, S. De Almeida J, Ferreira Da Silva A, Ahuja R. Insights in the electronic structure and redox reaction energy in LiFePO4 battery material from an accurate Tran-Blaha modified Becke Johnson potential Journal of Applied Physics. 118. DOI: 10.1063/1.4932025  0.329
2015 Kotmool K, Bovornratanaraks T, Chakraborty S, Ahuja R. The effect of morphology and confinement on the high-pressure phase transition in ZnO nanostructure Journal of Applied Physics. 117. DOI: 10.1063/1.4915113  0.346
2015 Kanhere P, Chakraborty S, Rupp CJ, Ahuja R, Chen Z. Substitution induced band structure shape tuning in hybrid perovskites (CH3NH3Pb1-xSnxI3) for efficient solar cell applications Rsc Advances. 5: 107497-107502. DOI: 10.1039/C5Ra19778C  0.388
2015 Dahlstrand C, Jahn BO, Grigoriev A, Villaume S, Ahuja R, Ottosson H. Polyfulvenes: Polymers with "handles" That Enable Extensive Electronic Structure Tuning Journal of Physical Chemistry C. 119: 25726-25737. DOI: 10.1021/Acs.Jpcc.5B08042  0.349
2015 Choudhuri I, Patra N, Mahata A, Ahuja R, Pathak B. B-N@Graphene: Highly Sensitive and Selective Gas Sensor Journal of Physical Chemistry C. 119: 24827-24836. DOI: 10.1021/Acs.Jpcc.5B07359  0.775
2015 Prasongkit J, Amorim RG, Chakraborty S, Ahuja R, Scheicher RH, Amornkitbamrung V. Highly Sensitive and Selective Gas Detection Based on Silicene Journal of Physical Chemistry C. 119: 16934-16940. DOI: 10.1021/Acs.Jpcc.5B03635  0.308
2015 Banerjee P, Pathak B, Ahuja R, Das GP. First principles design of Li functionalized hydrogenated h-BN nanosheet for hydrogen storage International Journal of Hydrogen Energy. DOI: 10.1016/J.Ijhydene.2016.02.113  0.574
2015 Hamri ME, Bouhou S, Essaoudi I, Ainane A, Ahuja R, Dujardin F. Thermodynamic Properties of the Core/Shell Antiferromagnetic Ising Nanocube Journal of Superconductivity and Novel Magnetism. DOI: 10.1007/S10948-015-3143-1  0.318
2014 Panigrahi P, Araujo CM, Hussen T, Ahuja R. Crafting ferromagnetism in Mn-doped MgO surfaces with p-type defects. Science and Technology of Advanced Materials. 15: 035008. PMID 27877684 DOI: 10.1088/1468-6996/15/3/035008  0.362
2014 Kotmool K, Kaewmaraya T, Chakraborty S, Anversa J, Bovornratanaraks T, Luo W, Gou H, Piquini PC, Kang TW, Mao HK, Ahuja R. Revealing an unusual transparent phase of superhard iron tetraboride under high pressure. Proceedings of the National Academy of Sciences of the United States of America. 111: 17050-3. PMID 25404295 DOI: 10.1073/Pnas.1419244111  0.373
2014 Kong PP, Sun F, Xing LY, Zhu J, Zhang SJ, Li WM, Liu QQ, Wang XC, Feng SM, Yu XH, Zhu JL, Yu RC, Yang WG, Shen GY, Zhao YS, ... Ahuja R, et al. Superconductivity in strong spin orbital coupling compound Sb₂Se₃. Scientific Reports. 4: 6679. PMID 25327696 DOI: 10.1038/Srep06679  0.324
2014 Johansson B, Luo W, Li S, Ahuja R. Cerium; crystal structure and position in the periodic table. Scientific Reports. 4: 6398. PMID 25227991 DOI: 10.1038/Srep06398  0.339
2014 Emanuelsson R, Löfås H, Wallner A, Nauroozi D, Baumgartner J, Marschner C, Ahuja R, Ott S, Grigoriev A, Ottosson H. Configuration- and conformation-dependent electronic-structure variations in 1,4-disubstituted cyclohexanes enabled by a carbon-to-silicon exchange. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 9304-11. PMID 25043852 DOI: 10.1002/Chem.201402610  0.326
2014 Kanhere P, Shenai P, Chakraborty S, Ahuja R, Zheng J, Chen Z. Mono- and co-doped NaTaO3 for visible light photocatalysis. Physical Chemistry Chemical Physics : Pccp. 16: 16085-94. PMID 24965846 DOI: 10.1039/C4Cp01000K  0.353
2014 Panigrahi P, Hussain T, Araujo CM, Ahuja R. Hole induced Jahn Teller distortion ensuing ferromagnetism in Mn-MgO: bulk, surface and one dimensional structures. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 26: 265801. PMID 24903474 DOI: 10.1088/0953-8984/26/26/265801  0.31
2014 Araujo CM, Nagar S, Ramzan M, Shukla R, Jayakumar OD, Tyagi AK, Liu YS, Chen JL, Glans PA, Chang C, Blomqvist A, Lizárraga R, Holmström E, Belova L, Guo J, ... Ahuja R, et al. Disorder-induced room temperature ferromagnetism in glassy chromites. Scientific Reports. 4: 4686. PMID 24732685 DOI: 10.1038/Srep04686  0.313
2014 Hussain T, Panigrahi P, Ahuja R. Enriching physisorption of H2S and NH3 gases on a graphane sheet by doping with Li adatoms. Physical Chemistry Chemical Physics : Pccp. 16: 8100-5. PMID 24652482 DOI: 10.1039/C4Cp00128A  0.35
2014 Wang B, Århammar C, Jiang X, Araujo CM, Ahuja R. A comparison between hybrid functional, GW approach and the bethe salpether equation: Optical properties of high pressure phases of TiO2 Science of Advanced Materials. 6: 1170-1178. DOI: 10.1166/Sam.2014.1883  0.325
2014 Ahuja R. Metal Carbides & hydrides : Structure and Superconductivity under high pressure Acta Crystallographica Section A. 70. DOI: 10.1107/S2053273314084642  0.309
2014 Kotmool K, Bovornratanaraks T, Ahuja R. High-pressure phase transition of ZnO nanorods using density functional theory Integrated Ferroelectrics. 156: 122-128. DOI: 10.1080/10584587.2014.906866  0.359
2014 Hussain T, Chakraborty S, De Sarkar A, Johansson B, Ahuja R. Enhancement of energy storage capacity of Mg functionalized silicene and silicane under external strain Applied Physics Letters. 105. DOI: 10.1063/1.4896503  0.312
2014 Lykissa I, Li SY, Ramzan M, Chakraborty S, Ahuja R, Granqvist CG, Niklasson GA. Electronic density-of-states of amorphous vanadium pentoxide films: Electrochemical data and density functional theory calculations Journal of Applied Physics. 115. DOI: 10.1063/1.4875636  0.362
2014 Umrao S, Abraham S, Theil F, Pandey S, Ciobota V, Shukla PK, Rupp CJ, Chakraborty S, Ahuja R, Popp J, Dietzek B, Srivastava A. A possible mechanism for the emergence of an additional band gap due to a Ti-O-C bond in the TiO2-graphene hybrid system for enhanced photodegradation of methylene blue under visible light Rsc Advances. 4: 59890-59901. DOI: 10.1039/C4Ra10572A  0.349
2014 Sa B, Li YL, Qi J, Ahuja R, Sun Z. Strain engineering for phosphorene: The potential application as a photocatalyst Journal of Physical Chemistry C. 118: 26560-26568. DOI: 10.1021/Jp508618T  0.33
2014 Liao J, Sa B, Zhou J, Ahuja R, Sun Z. Design of high-efficiency visible-light photocatalysts for water splitting: MoS2/AlN(GaN) heterostructures Journal of Physical Chemistry C. 118: 17594-17599. DOI: 10.1021/Jp5038014  0.331
2014 Kaewmaraya T, Ramzan M, Osorio-Guillén JM, Ahuja R. Electronic structure and ionic diffusion of green battery cathode material: Mg2Mo6S8 Solid State Ionics. 261: 17-20. DOI: 10.1016/J.Ssi.2014.03.023  0.368
2014 Qian Z, Jiang X, De Sarkar A, Maark TA, Deshpande MD, Bououdina M, Johansson B, Ahuja R. Screening study of light-metal and transition-metal-doped NiTiH hydrides as Li-ion battery anode materials Solid State Ionics. 258: 88-91. DOI: 10.1016/J.Ssi.2014.02.007  0.315
2014 Guo Z, Sa B, Pathak B, Zhou J, Ahuja R, Sun Z. Band gap engineering in huge-gap semiconductor SrZrO3 for visible-light photocatalysis International Journal of Hydrogen Energy. 39: 2042-2048. DOI: 10.1016/J.Ijhydene.2013.11.055  0.534
2014 Li Y, Li YL, Sun W, Ahuja R. Dynamic stability of the single-layer transition metal dichalcogenides Computational Materials Science. 92: 206-212. DOI: 10.1016/J.Commatsci.2014.05.033  0.321
2014 Sun W, Hussain T, De Sarkar A, Maark TA, Luo W, Ahuja R. Improvement in the desorption of H2 from the MgH2 (1 1 0) surface by means of doping and mechanical strain Computational Materials Science. 86: 165-169. DOI: 10.1016/J.Commatsci.2014.01.029  0.312
2014 Li YL, Ahuja R, Lin HQ. Structural phase transition and metallization in compressed SrC2 Chinese Science Bulletin. 59: 5269-5271. DOI: 10.1007/S11434-014-0576-Z  0.344
2014 Wang B, Nisar J, Almeida CG, Mascarenhas AJS, Silva LA, David DGF, Bargiela P, Araujo CM, Ahuja R, Ferreira da Silva A. Optical and electronic properties of nanosized BiTaO4 and BiNbO4 photocatalysts: Experiment and theory Physica Status Solidi (B) Basic Research. 251: 1034-1039. DOI: 10.1002/Pssb.201350265  0.301
2013 Li YL, Luo W, Chen XJ, Zeng Z, Lin HQ, Ahuja R. Formation of Nanofoam carbon and re-emergence of Superconductivity in compressed CaC6. Scientific Reports. 3: 3331. PMID 24276612 DOI: 10.1038/Srep03331  0.344
2013 Hussain T, Kaewmaraya T, Chakraborty S, Ahuja R. Functionalization of hydrogenated silicene with alkali and alkaline earth metals for efficient hydrogen storage. Physical Chemistry Chemical Physics : Pccp. 15: 18900-5. PMID 24091878 DOI: 10.1039/C3Cp52830H  0.362
2013 Liu P, Nisar J, Pathak B, Ahuja R. Cationic-anionic mediated charge compensation on La2Ti2O7 for visible light photocatalysis. Physical Chemistry Chemical Physics : Pccp. 15: 17150-7. PMID 24013462 DOI: 10.1039/C3Cp52269E  0.585
2013 Hussain T, Chakraborty S, Ahuja R. Metal-functionalized silicene for efficient hydrogen storage. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 3463-6. PMID 24009141 DOI: 10.1002/Cphc.201300548  0.377
2013 Nisar J, Topalian Z, De Sarkar A, Österlund L, Ahuja R. TiO2-based gas sensor: a possible application to SO2. Acs Applied Materials & Interfaces. 5: 8516-22. PMID 23915321 DOI: 10.1021/Am4018835  0.313
2013 Belonoshko AB, Ramzan M, Mao HK, Ahuja R. Atomic diffusion in solid molecular hydrogen. Scientific Reports. 3: 2340. PMID 23902995 DOI: 10.1038/Srep02340  0.323
2013 Zhu J, Zhang JL, Kong PP, Zhang SJ, Yu XH, Zhu JL, Liu QQ, Li X, Yu RC, Ahuja R, Yang WG, Shen GY, Mao HK, Weng HM, Dai X, et al. Superconductivity in topological insulator Sb2Te3 induced by pressure. Scientific Reports. 3: 2016. PMID 23783511 DOI: 10.1038/Srep02016  0.336
2013 Löfås H, Orthaber A, Jahn BO, Rouf AM, Grigoriev A, Ott S, Ahuja R, Ottosson H. New Class of Molecular Conductance Switches Based on the [1,3]-Silyl Migration from Silanes to Silenes. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 117: 10909-10918. PMID 23741530 DOI: 10.1021/Jp400062Y  0.345
2013 Li YL, Luo W, Zeng Z, Lin HQ, Mao HK, Ahuja R. Pressure-induced superconductivity in CaC2. Proceedings of the National Academy of Sciences of the United States of America. 110: 9289-94. PMID 23690580 DOI: 10.1073/Pnas.1307384110  0.332
2013 Benson D, Li Y, Luo W, Ahuja R, Svensson G, Häussermann U. Lithium and calcium carbides with polymeric carbon structures. Inorganic Chemistry. 52: 6402-6. PMID 23672277 DOI: 10.1021/Ic4002219  0.371
2013 Jiang X, Zhao J, Ahuja R. A novel superhard BN allotrope under cold compression of h-BN. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 122204. PMID 23449177 DOI: 10.1088/0953-8984/25/12/122204  0.326
2013 Li Y, Pathak B, Nisar J, Qian Z, Ahuja R. Metal-decorated graphene oxide for ammonia adsorption Epl. 103. DOI: 10.1209/0295-5075/103/28007  0.579
2013 Hussain T, Sarkar AD, Maark TA, Sun W, Ahuja R. Strain and doping effects on the energetics of hydrogen desorption from the MgH2 (001) surface Epl. 101: 27006. DOI: 10.1209/0295-5075/101/27006  0.347
2013 Hussain T, De Sarkar A, Kang TW, Ahuja R. Hexagonal boron nitride sheet decorated by polylithiated species for efficient and reversible hydrogen storage Science of Advanced Materials. 5: 1960-1966. DOI: 10.1166/Sam.2013.1663  0.324
2013 Heathman S, Le Bihan T, Yagoubi S, Johansson B, Ahuja R. Structural investigation of californium under pressure Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.214111  0.37
2013 Sun W, Chakraborty S, Ahuja R. Stabilizing a hexagonal Ru2C via Lifshitz transition under pressure Applied Physics Letters. 103. DOI: 10.1063/1.4850195  0.321
2013 Hussain T, Maark TA, Pathak B, Ahuja R. Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations Aip Advances. 3. DOI: 10.1063/1.4826521  0.624
2013 Ramzan M, Kaewmaraya T, Ahuja R. Molecular dynamics study of amorphous Ga-doped In2O3: A promising material for phase change memory devices Applied Physics Letters. 103. DOI: 10.1063/1.4818788  0.392
2013 Qian Z, De Sarkar A, Adit Maark T, Jiang X, Deshpande MD, Bououdina M, Ahuja R. Pure and Li-doped NiTiH: Potential anode materials for Li-ion rechargeable batteries Applied Physics Letters. 103. DOI: 10.1063/1.4813596  0.305
2013 Li Y, De Sarkar A, Pathak B, Ahuja R. Strain-induced stabilization of Al functionalization in graphene oxide nanosheet for enhanced NH3 storage Applied Physics Letters. 102. DOI: 10.1063/1.4811494  0.545
2013 Glans PA, Learmonth T, Smith KE, Ferro S, De Battisti A, Mattesini M, Ahuja R, Guo JH. Electronic structure of boron doped diamond: An x-ray spectroscopic study Applied Physics Letters. 102. DOI: 10.1063/1.4802814  0.355
2013 Löfås H, Grigoriev A, Isberg J, Ahuja R. Transport coefficients in diamond from ab-initio calculations Applied Physics Letters. 102: 92106. DOI: 10.1063/1.4794062  0.322
2013 Kaewmaraya T, Ramzan M, Löfås H, Ahuja R. Hybrid density functional study of electronic and optical properties of phase change memory material: Ge2Sb2Te5 Journal of Applied Physics. 113: 33510. DOI: 10.1063/1.4775715  0.39
2013 Wang B, Kanhere PD, Chen Z, Nisar J, Pathak B, Ahuja R. Anion-doped NaTaO3 for visible light photocatalysis Journal of Physical Chemistry C. 117: 22518-22524. DOI: 10.1021/Jp407025R  0.582
2013 Prasongkit J, Grigoriev A, Pathak B, Ahuja R, Scheicher RH. Theoretical study of electronic transport through dna nucleotides in a double-functionalized graphene nanogap Journal of Physical Chemistry C. 117: 15421-15428. DOI: 10.1021/Jp4048743  0.552
2013 Liu P, Nisar J, Sa B, Pathak B, Ahuja R. Anion-anion mediated coupling in layered perovskite La2Ti 2O7 for visible light photocatalysis Journal of Physical Chemistry C. 117: 13845-13852. DOI: 10.1021/Jp402971B  0.548
2013 Liu P, Nisar J, Ahuja R, Pathak B. Layered Perovskite Sr2Ta2O7 for Visible Light Photocatalysis: A First Principles Study The Journal of Physical Chemistry C. 117: 5043-5050. DOI: 10.1021/Jp310945E  0.582
2013 Araujo RB, Scheicher RH, De Almeida JS, Ferreira Da Silva A, Ahuja R. Lithium transport investigation in LixFeSiO4: A promising cathode material Solid State Communications. 173: 9-13. DOI: 10.1016/J.Ssc.2013.08.025  0.357
2013 Ramzan M, Li Y, Ahuja R. Electronic structure, mechanical and optical properties of In2O3 with hybrid density functional (HSE06) Solid State Communications. 172: 37-40. DOI: 10.1016/J.Ssc.2013.08.020  0.367
2013 Li Y, Hussain T, Sarkar AD, Ahuja R. Hydrogen storage in polylithiated BC3 monolayer sheet Solid State Communications. 170: 39-43. DOI: 10.1016/J.Ssc.2013.07.016  0.318
2013 Srivastava A, Tyagi N, Ahuja R. First-principles study of structural and electronic properties of gallium based nanowires Solid State Sciences. 23: 35-41. DOI: 10.1016/J.Solidstatesciences.2013.05.014  0.394
2013 Nabi Z, Amari S, Méçabih S, Zaoui A, Abbar B, Bouhafs B, Ahuja R. Ferromagnetism in CdOX (X=Mn and N) with and without intrinsic point defects: A density functional theory Results in Physics. 3: 205-208. DOI: 10.1016/J.Rinp.2013.09.009  0.39
2013 Jiang X, Nisar J, Pathak B, Zhao J, Ahuja R. Graphene oxide as a chemically tunable 2-D material for visible-light photocatalyst applications Journal of Catalysis. 299: 204-209. DOI: 10.1016/J.Jcat.2012.12.022  0.555
2013 Srepusharawoot P, Swatsitang E, Amornkitbamrung V, Pinsook U, Ahuja R. Hydrogen adsorption of Li functionalized Covalent Organic Framework-366: An ab initio study International Journal of Hydrogen Energy. 38: 14276-14280. DOI: 10.1016/J.Ijhydene.2013.08.102  0.347
2013 Ångström J, Johansson R, Rude LH, Gundlach C, Scheicher RH, Ahuja R, Eriksson O, Jensen TR, Sahlberg M. Hydrogen storage properties of the pseudo binary laves phase (Sc 1-xZrx)(Co1-yNiy)2 system International Journal of Hydrogen Energy. 38: 9772-9778. DOI: 10.1016/J.Ijhydene.2013.05.053  0.352
2013 Qian Z, Pathak B, Ahuja R. Energetic and structural analysis of N2H4BH 3 inorganic solid and its modified material for hydrogen storage International Journal of Hydrogen Energy. 38: 6718-6725. DOI: 10.1016/J.Ijhydene.2013.03.124  0.558
2013 Kaewmaraya T, Ramzan M, Sun W, Sagynbaeva M, Ahuja R. Atomistic study of promising catalyst and electrode material for memory capacitors: Platinum oxides Computational Materials Science. 79: 804-810. DOI: 10.1016/J.Commatsci.2013.07.021  0.384
2013 Ramzan M, Li Y, Chimata R, Ahuja R. Electronic, mechanical and optical properties of Y2O3 with hybrid density functional (HSE06) Computational Materials Science. 71: 19-24. DOI: 10.1016/J.Commatsci.2012.12.026  0.385
2013 Yilmaz S, Nisar J, Atasoy Y, McGlynn E, Ahuja R, Parlak M, Bacaksiz E. Defect-induced room temperature ferromagnetism in B-doped ZnO Ceramics International. 39: 4609-4617. DOI: 10.1016/J.Ceramint.2012.11.060  0.327
2013 Jiang X, Zhao J, Li YL, Ahuja R. Tunable assembly of sp3 cross-linked 3D graphene monoliths: A first-principles prediction Advanced Functional Materials. 23: 5846-5853. DOI: 10.1002/Adfm.201301077  0.302
2012 Qian Z, Li S, Pathak B, Araújo CM, Ahuja R, Jena P. C60-mediated hydrogen desorption in Li-N-H systems. Nanotechnology. 23: 485406. PMID 23138595 DOI: 10.1088/0957-4484/23/48/485406  0.548
2012 Wang B, Nisar J, Ahuja R. Molecular simulation for gas adsorption at NiO (100) surface. Acs Applied Materials & Interfaces. 4: 5691-7. PMID 23027802 DOI: 10.1021/Am3016894  0.329
2012 Sa B, Zhou J, Sun Z, Tominaga J, Ahuja R. Topological insulating in GeTe/Sb2Te3 phase-change superlattice. Physical Review Letters. 109: 096802. PMID 23002870 DOI: 10.1103/Physrevlett.109.096802  0.301
2012 Nisar J, Jiang X, Pathak B, Zhao J, Kang TW, Ahuja R. Semiconducting allotrope of graphene. Nanotechnology. 23: 385704. PMID 22947918 DOI: 10.1088/0957-4484/23/38/385704  0.582
2012 Lebègue S, Araujo CM, Kim DY, Ramzan M, Mao HK, Ahuja R. Semimetallic dense hydrogen above 260 GPa. Proceedings of the National Academy of Sciences of the United States of America. 109: 9766-9. PMID 22665782 DOI: 10.1073/Pnas.1207065109  0.379
2012 Sun Z, Zhou J, Mao HK, Ahuja R. Peierls distortion mediated reversible phase transition in GeTe under pressure. Proceedings of the National Academy of Sciences of the United States of America. 109: 5948-52. PMID 22474349 DOI: 10.1073/Pnas.1202875109  0.335
2012 Nisar J, Pathak B, Wang B, Kang TW, Ahuja R. Hole mediated coupling in Sr2Nb2O7 for visible light photocatalysis. Physical Chemistry Chemical Physics : Pccp. 14: 4891-7. PMID 22389023 DOI: 10.1039/C2Cp23912D  0.569
2012 Li W, Miao L, Scheicher RH, Xiong Z, Wu G, Araújo CM, Blomqvist A, Ahuja R, Feng Y, Chen P. Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study. Dalton Transactions (Cambridge, England : 2003). 41: 4754-64. PMID 22258117 DOI: 10.1039/C2Dt11819J  0.307
2012 Pathak B, Pradhan K, Hussain T, Ahuja R, Jena P. Functionalized boranes for hydrogen storage. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 300-4. PMID 22076916 DOI: 10.1002/Cphc.201100585  0.567
2012 Hussain T, Pathak B, Maark TA, Ramzan M, Ahuja R. Functionalization of graphane with alkali and alkaline-earth metals: An insulator-to-metallic transition Epl. 99: 47004. DOI: 10.1209/0295-5075/99/47004  0.576
2012 Kaewmaraya T, Pathak B, Araujo CM, Rosa AL, Ahuja R. Water adsorption on ZnO(101̄0): The role of intrinsic defects Epl. 97. DOI: 10.1209/0295-5075/97/17014  0.536
2012 Hwang J, Park C, Choi K, Cha MH, Ahuja R, Kim DW, Kim DO, Sagong K, Joung UG, Jeong H, Ihm J. Hydrogen storage enhancement via transition metal decoration on metal organic frameworks: A first-principles study Nano. 7. DOI: 10.1142/S1793292012500440  0.351
2012 Hussain T, Maark TA, Sarkar AD, Ahuja R. Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material Applied Physics Letters. 101: 243902. DOI: 10.1063/1.4772208  0.316
2012 Hu S, Li SY, Ahuja R, Granqvist CG, Hermansson K, Niklasson GA, Scheicher RH. Optical properties of Mg-doped VO2: Absorption measurements and hybrid functional calculations Applied Physics Letters. 101. DOI: 10.1063/1.4766167  0.342
2012 Ramzan M, Hussain T, Ahuja R. High pressure phase determination and electronic properties of lithiumamidoborane Applied Physics Letters. 101: 111902. DOI: 10.1063/1.4752237  0.387
2012 Hussain T, Sarkar AD, Ahuja R. Strain induced lithium functionalized graphane as a high capacity hydrogen storage material Applied Physics Letters. 101: 103907. DOI: 10.1063/1.4751249  0.338
2012 Young Kim D, Srepusharawoot P, Pickard CJ, Needs RJ, Bovornratanaraks T, Ahuja R, Pinsook U. Phase stability and superconductivity of strontium under pressure Applied Physics Letters. 101: 052604. DOI: 10.1063/1.4742323  0.4
2012 Hussain T, Pathak B, Ramzan M, Maark TA, Ahuja R. Calcium doped graphane as a hydrogen storage material Applied Physics Letters. 100: 183902. DOI: 10.1063/1.4710526  0.586
2012 Wang BC, Nisar J, Pathak B, Kang TW, Ahuja R. Band gap engineering in BiNbO4 for visible-light photocatalysis Applied Physics Letters. 100: 182102. DOI: 10.1063/1.4709488  0.554
2012 Nisar J, Pathak B, Ahuja R. Screened hybrid density functional study on Sr2Nb2O7 for visible light photocatalysis Applied Physics Letters. 100: 181903. DOI: 10.1063/1.4709486  0.588
2012 Pathak B, Löfås H, Prasongkit J, Grigoriev A, Ahuja R, Scheicher RH. Double-functionalized nanopore-embedded gold electrodes for rapid DNA sequencing Applied Physics Letters. 100. DOI: 10.1063/1.3673335  0.522
2012 Kanhere P, Nisar J, Tang Y, Pathak B, Ahuja R, Zheng J, Chen Z. Electronic Structure, Optical Properties, and Photocatalytic Activities of LaFeO3–NaTaO3 Solid Solution The Journal of Physical Chemistry C. 116: 22767-22773. DOI: 10.1021/Jp307857H  0.583
2012 Ramzan M, Ahuja R. Hybrid density functional and molecular dynamics study of promising hydrogen storage materials: Double metal amidoboranes and metal amidoborane ammoniates Journal of Physical Chemistry C. 116: 17351-17359. DOI: 10.1021/Jp304261F  0.392
2012 Qian Z, Hudson MSL, Raghubanshi H, Scheicher RH, Pathak B, Araújo CM, Blomqvist A, Johansson B, Srivastava ON, Ahuja R. Excellent catalytic effects of graphene nanofibers on hydrogen release of sodium alanate Journal of Physical Chemistry C. 116: 10861-10866. DOI: 10.1021/Jp300934H  0.525
2012 Ramzan M, Lebegue S, Ahuja R. Electronic and mechanical properties of Cr2GeC with hybrid functional and correlation effects Solid State Communications. 152: 1147-1149. DOI: 10.1016/J.Ssc.2012.03.044  0.375
2012 Srepusharawoot P, Luo W, Bovornratanaraks T, Ahuja R, Pinsook U. Evidence of a medium-range ordered phase and mechanical instabilities in strontium under high pressure Solid State Communications. 152: 1172-1175. DOI: 10.1016/J.Ssc.2012.03.035  0.352
2012 Silvearv F, Rosa AL, Lebègue S, Ahuja R. An ab-initio study of (Mn,Al) doped ZnO including strong correlation effects Physica E: Low-Dimensional Systems and Nanostructures. 44: 1095-1097. DOI: 10.1016/J.Physe.2010.12.007  0.344
2012 Zhou J, Sun Z, Pan Y, Song Z, Ahuja R. Ab initio study of antisite defective layered Ge2Sb2Te5 Materials Chemistry and Physics. 133: 159-162. DOI: 10.1016/J.Matchemphys.2012.01.001  0.303
2012 Liu P, Nisar J, Pathak B, Ahuja R. Hybrid density functional study on SrTiO3 for visible light photocatalysis International Journal of Hydrogen Energy. 37: 11611-11617. DOI: 10.1016/J.Ijhydene.2012.05.038  0.601
2012 Maark TA, Hussain T, Ahuja R. Structural, electronic and thermodynamic properties of Al- and Si-doped α-, γ-, and β-MgH2: Density functional and hybrid density functional calculations International Journal of Hydrogen Energy. 37: 9112-9122. DOI: 10.1016/J.Ijhydene.2012.03.038  0.335
2012 Nisar J, Wang B, Araujo CM, Ferreira da Silva A, Kang TW, Ahuja R. Band gap engineering by anion doping in the photocatalyst BiTaO4: First principle calculations International Journal of Hydrogen Energy. 37: 3014-3018. DOI: 10.1016/J.Ijhydene.2011.11.068  0.376
2012 Qian Z, Pathak B, Nisar J, Ahuja R. Oxygen- and nitrogen-chemisorbed carbon nanostructures for Z-scheme photocatalysis applications Journal of Nanoparticle Research. 14. DOI: 10.1007/S11051-012-0895-4  0.571
2012 Sun W, Luo W, Ahuja R. Role of correlation and relativistic effects in MAX phases Journal of Materials Science. 47: 7615-7620. DOI: 10.1007/S10853-012-6609-6  0.335
2011 Mao HK, Ding Y, Xiao Y, Chow P, Shu J, Lebègue S, Lazicki A, Ahuja R. Electronic dynamics and plasmons of sodium under compression. Proceedings of the National Academy of Sciences of the United States of America. 108: 20434-7. PMID 22143758 DOI: 10.1073/Pnas.1116930108  0.37
2011 Li B, Ding Y, Kim DY, Ahuja R, Zou G, Mao HK. Rhodium dihydride (RhH2) with high volumetric hydrogen density. Proceedings of the National Academy of Sciences of the United States of America. 108: 18618-21. PMID 22039219 DOI: 10.1073/Pnas.1114680108  0.333
2011 Kim DY, Scheicher RH, Pickard CJ, Needs RJ, Ahuja R. Predicted formation of superconducting platinum-hydride crystals under pressure in the presence of molecular hydrogen. Physical Review Letters. 107: 117002. PMID 22026696 DOI: 10.1103/Physrevlett.107.117002  0.339
2011 Pathak B, Samanta D, Ahuja R, Jena P. Borane derivatives: a new class of super- and hyperhalogens. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 2423-8. PMID 21796754 DOI: 10.1002/Cphc.201100320  0.546
2011 Scheicher RH, Li S, Araujo CM, Blomqvist A, Ahuja R, Jena P. Theoretical study of C60 as catalyst for dehydrogenation in LiBH4. Nanotechnology. 22: 335401. PMID 21788688 DOI: 10.1088/0957-4484/22/33/335401  0.303
2011 Sun Z, Zhou J, Pan Y, Song Z, Mao HK, Ahuja R. Pressure-induced reversible amorphization and an amorphous-amorphous transition in Ge₂Sb₂Te₅ phase-change memory material. Proceedings of the National Academy of Sciences of the United States of America. 108: 10410-4. PMID 21670255 DOI: 10.1073/Pnas.1107464108  0.346
2011 Krisch M, Farber DL, Xu R, Antonangeli D, Aracne CM, Beraud A, Chiang TC, Zarestky J, Kim DY, Isaev EI, Ahuja R, Johansson B. Phonons of the anomalous element cerium. Proceedings of the National Academy of Sciences of the United States of America. 108: 9342-5. PMID 21597000 DOI: 10.1073/Pnas.1015945108  0.36
2011 Prasongkit J, Grigoriev A, Pathak B, Ahuja R, Scheicher RH. Transverse conductance of DNA nucleotides in a graphene nanogap from first principles. Nano Letters. 11: 1941-5. PMID 21495701 DOI: 10.1021/Nl200147X  0.547
2011 Hussain T, Pathak B, Adit Maark T, Moyses Araujo C, Scheicher RH, Ahuja R. Ab initio study of lithium-doped graphane for hydrogen storage Epl. 96. DOI: 10.1209/0295-5075/96/27013  0.597
2011 Zhou J, Sun Z, Pan Y, Song Z, Ahuja R. Vacancy or not: An insight on the intrinsic vacancies in rocksalt-structured GeSbTe alloys from ab initio calculations Epl. 95: 27002. DOI: 10.1209/0295-5075/95/27002  0.399
2011 Nisar J, Peng X, Kang TW, Ahuja R. Stabilizing the defect-induced dilute magnetic semiconductors: Li-doping in GaN with Ga vacancies Epl (Europhysics Letters). 93: 57006. DOI: 10.1209/0295-5075/93/57006  0.318
2011 Kaewmaraya T, Kim DY, Lebegue S, Pickard CJ, Needs RJ, Ahuja R. Theoretical investigation of xenon-hydrogen solids under pressure using ab initio DFT and GW calculations Physical Review B. 84: 92101. DOI: 10.1103/Physrevb.84.092101  0.403
2011 Århammar C, Pietzsch A, Bock N, Holmström E, Araujo CM, Gråsjö J, Zhao S, Green S, Peery T, Hennies F, Amerioun S, Föhlisch A, Schlappa J, Schmitt T, Strocov VN, ... ... Ahuja R, et al. Unveiling the complex electronic structure of amorphous metal oxides Proceedings of the National Academy of Sciences of the United States of America. 108: 6355-6360. DOI: 10.1073/Pnas.1019698108  0.34
2011 Ramzan M, Ahuja R. Role of correlation effects in the superconducting material: InV 6S8 Applied Physics Letters. 99. DOI: 10.1063/1.3664219  0.388
2011 Löfås H, Grigoriev A, Isberg J, Ahuja R. Effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximation Aip Advances. 1: 32139. DOI: 10.1063/1.3630932  0.333
2011 Nisar J, Wang BC, Pathak B, Kang TW, Ahuja R. Mo- and N-doped BiNbO4 for photocatalysis applications Applied Physics Letters. 99: 051909. DOI: 10.1063/1.3622659  0.589
2011 Nisar J, Araujo CM, Ahuja R. Water Interaction with native defects on rutile TiO2 nanowire: Ab initio calculations Applied Physics Letters. 98: 83115. DOI: 10.1063/1.3556276  0.319
2011 Ramzan M, Luo W, Ahuja R. High pressure, mechanical, and optical properties of ZrW2O8 Journal of Applied Physics. 109: 33510. DOI: 10.1063/1.3544487  0.354
2011 Ramzan M, Lebegue S, Ahuja R. Hybrid exchange-correlation functional study of the structural, electronic, and mechanical properties of the MAX phases Applied Physics Letters. 98: 21902. DOI: 10.1063/1.3536513  0.36
2011 Ramzan M, Silvearv F, Lebegue S, Ahuja R. Electronic Structure from First-Principles of LiBH4·NH3, Sr(NH2BH3)2, and Li2Al(BH4)5·6NH3 for Hydrogen Storage Applications Journal of Physical Chemistry C. 115: 20036-20042. DOI: 10.1021/Jp206142F  0.324
2011 Ramzan M, Lebegue S, Kang TW, Ahuja R. Hybrid Density Functional Calculations and Molecular Dynamics Study of Lithium Fluorosulphate, A Cathode Material for Lithium-Ion Batteries Journal of Physical Chemistry C. 115: 2600-2603. DOI: 10.1021/Jp110625A  0.36
2011 Miao N, Sa B, Zhou J, Sun Z, Ahuja R. Mechanical properties and electronic structure of the incompressible rhenium carbides and nitrides: A first-principles study Solid State Communications. 151: 1842-1845. DOI: 10.1016/J.Ssc.2011.08.011  0.335
2011 Kdas K, Ahuja R, Johansson B, Eriksson O, Vitos L. Thermo-physical properties of body-centered cubic ironmagnesium alloys under extreme conditions Solid State Communications. 151: 203-207. DOI: 10.1016/J.Ssc.2010.11.037  0.335
2011 Zaoui A, Belabbes A, Ahuja R, Ferhat M. Interplay between lattice dynamics and the low-pressure phase of simple cubic polonium Physics Letters A. 375: 1695-1697. DOI: 10.1016/J.Physleta.2011.03.014  0.36
2011 Srepusharawoot P, Blomqvist A, Araújo CM, Scheicher RH, Ahuja R. Hydrogen binding in alkali-decorated iso-reticular metal organic framework-16 based on Zn, Mg, and Ca International Journal of Hydrogen Energy. 36: 555-562. DOI: 10.1016/J.Ijhydene.2010.10.035  0.311
2011 Ramzan M, Lebegue S, Ahuja R. Correlation effects in the electronic and structural properties of Cr2AlC Physica Status Solidi-Rapid Research Letters. 5: 122-124. DOI: 10.1002/Pssr.201004508  0.357
2011 He Y, Scheicher RH, Grigoriev A, Ahuja R, Long S, Huo Z, Liu M. Enhanced DNA sequencing performance through edge-hydrogenation of graphene electrodes Advanced Functional Materials. 21: 2674-2679. DOI: 10.1002/Adfm.201002530  0.306
2010 Luo W, Johansson B, Eriksson O, Arapan S, Souvatzis P, Katsnelson MI, Ahuja R. Dynamical stability of body center cubic iron at the Earth's core conditions. Proceedings of the National Academy of Sciences of the United States of America. 107: 9962-4. PMID 20479276 DOI: 10.1073/Pnas.1004076107  0.334
2010 Mao WL, Wang L, Ding Y, Yang W, Liu W, Kim DY, Luo W, Ahuja R, Meng Y, Sinogeikin S, Shu J, Mao HK. Distortions and stabilization of simple-cubic calcium at high pressure and low temperature. Proceedings of the National Academy of Sciences of the United States of America. 107: 9965-8. PMID 20479266 DOI: 10.1073/Pnas.1005279107  0.326
2010 Kim DY, Scheicher RH, Mao HK, Kang TW, Ahuja R. General trend for pressurized superconducting hydrogen-dense materials. Proceedings of the National Academy of Sciences of the United States of America. 107: 2793-6. PMID 20133755 DOI: 10.1073/Pnas.0914462107  0.358
2010 Sa B, Miao N, Zhou J, Sun Z, Ahuja R. Ab initio study of the structure and chemical bonding of stable Ge3Sb2Te6 Physical Chemistry Chemical Physics. 12: 1585-1588. PMID 20126773 DOI: 10.1039/B920990E  0.35
2010 Arapan S, Ahuja R. High-pressure phase transformations in carbonates Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.184115  0.325
2010 Århammar C, Moyses Araujo C, Rao KV, Norgren S, Johansson B, Ahuja R. Energetics and magnetic properties of V-doped MgO bulk and (001) surface: A GGA, GGA+U, and hybrid density functional study Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.134406  0.313
2010 Srepusharawoot P, Blomqvist A, Araújo CM, Scheicher RH, Ahuja R. One-dimensional polymeric carbon structure based on five-membered rings in alkaline earth metal dicarbides BeC2 and MgC2 Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.125439  0.341
2010 Ramzan M, Lebègue S, Ahuja R. Crystal and electronic structures of lithium fluorosulphate based materials for lithium-ion batteries Physical Review B. 82: 125101. DOI: 10.1103/Physrevb.82.125101  0.33
2010 Peng X, Ahuja R. Epitaxial graphene monolayer and bilayers on Ru(0001): Ab initio calculations Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.045425  0.331
2010 Blomqvist A, Moysés Araújo C, Scheicher RH, Srepusharawoot P, Li W, Chen P, Ahuja R. Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.024304  0.308
2010 Ramzan M, Lebegue S, Ahuja R. Electronic structure and metalization of a silane-hydrogen system under high pressure investigated using density functional and GW calculations Physical Review B. 81: 233103. DOI: 10.1103/Physrevb.81.233103  0.376
2010 Prasongkit J, Grigoriev A, Wendin G, Ahuja R. Cumulene molecular wire conductance from first principles Physical Review B. 81: 115404. DOI: 10.1103/Physrevb.81.115404  0.347
2010 Nisar J, Peng X, Ahuja R. Origin of ferromagnetism in molybdenum dioxide from ab initio calculations Physical Review B. 81: 12402. DOI: 10.1103/Physrevb.81.012402  0.317
2010 Ramzan M, Ahuja R. MN+1 AXN (M=Ti,A=Al,X=H) phase class materials with hydrogen: Ti4 AlH3 and Ti3 AlH2 Applied Physics Letters. 96. DOI: 10.1063/1.3459960  0.362
2010 Kim DY, Ahuja R. Ab initio study on pressure-induced change of effective Coulomb interaction in superconducting yttrium Applied Physics Letters. 96. DOI: 10.1063/1.3291050  0.348
2010 Jayakumar OD, Achary SN, Girija KG, Tyagi AK, Sudakar C, Lawes G, Naik R, Nisar J, Peng X, Ahuja R. Theoretical and experimental evidence of enhanced ferromagnetism in Ba and Mn cosubstituted BiFeO3 Applied Physics Letters. 96: 032903. DOI: 10.1063/1.3280043  0.357
2010 Schiessling J, Grigoriev A, Stener M, Kjeldgaard L, Balasubramanian T, Decleva P, Ahuja R, Nordgren J, Brühwiler PA. The Role of Charge-Charge Correlations and Covalent Bonding in the Electronic Structure of Adsorbed C-60: C-60/A1 Journal of Physical Chemistry C. 114: 18686-18692. DOI: 10.1021/Jp104090D  0.337
2010 Li W, Scheicher RH, Araújo CM, Wu G, Blomqvist A, Wu C, Ahuja R, Feng YP, Chen P. Understanding from first-principles why LiNH2BH 3A•NH3BH3 shows improved dehydrogenation over LiNH2BH3 and NH3BH3 Journal of Physical Chemistry C. 114: 19089-19095. DOI: 10.1021/Jp103708Z  0.349
2010 Nisar J, Araújo CM, Ahuja R. Structural, electronic and energetic properties of water adsorbed on β-Si3N4 (0 0 0 1) surface: First-principles calculations Surface Science. 604: 617-622. DOI: 10.1016/J.Susc.2010.01.001  0.35
2010 Sun Z, Ahuja R, Lowther JE. Mechanical properties of vanadium carbide and a ternary vanadium tungsten carbide Solid State Communications. 150: 697-700. DOI: 10.1016/J.Ssc.2010.01.043  0.322
2010 Huang LM, Silvearv F, Araújo CM, Ahuja R. Defect-induced strong ferromagnetism in Cr-doped In2O3 from first-principles theory Solid State Communications. 150: 663-665. DOI: 10.1016/J.Ssc.2009.12.022  0.32
2010 Nisar J, Ahuja R. Equation of state (EOS) and collapse of magnetism in iron-rich meteorites at high pressure by first-principles calculations Physics of the Earth and Planetary Interiors. 182: 175-178. DOI: 10.1016/J.Pepi.2010.07.012  0.36
2010 Sa B, Miao N, Zhou J, Song Z, Sun Z, Ahuja R. Phase stability and electronic structure of Si2Sb2Te5 phase-change material Journal of Physics and Chemistry of Solids. 71: 1165-1167. DOI: 10.1016/J.Jpcs.2010.03.027  0.35
2010 Ramzan M, Ahuja R. High pressure and temperature study of hydrogen storage material BH 3NH3 from ab initio calculations Journal of Physics and Chemistry of Solids. 71: 1137-1139. DOI: 10.1016/J.Jpcs.2010.03.021  0.382
2010 Ramzan M, Lebègue S, Ahuja R. Transition metal doped MgH2: A material to potentially combine fuel-cell and battery technologies International Journal of Hydrogen Energy. 35: 10373-10376. DOI: 10.1016/J.Ijhydene.2010.07.024  0.351
2010 Nisar J, Ahuja R. Structure behavior and equation of state (EOS) of Ni2P and (Fe1-x Nix)2P (allabogdanite) from First-principles calculations Earth and Planetary Science Letters. 295: 578-582. DOI: 10.1016/J.Epsl.2010.04.047  0.329
2010 Larsson P, Ahuja R, Liivat A, Thomas JO. Structural and electrochemical aspects of Mn substitution into Li2FeSiO4 from DFT calculations Computational Materials Science. 47: 678-684. DOI: 10.1016/J.Commatsci.2009.10.008  0.326
2010 Miao N, Sa B, Zhou J, Xu L, Sun Z, Ahuja R. Investigation on Ge5−xSbxTe5 phase-change materials by first-principles method Applied Physics A. 99: 961-964. DOI: 10.1007/S00339-010-5709-X  0.375
2009 Kim DY, Scheicher RH, Ahuja R. Predicted high-temperature superconducting state in the hydrogen-dense transition-metal hydride YH3 at 40 K and 17.7 GPa. Physical Review Letters. 103: 077002. PMID 19792676 DOI: 10.1103/Physrevlett.103.077002  0.37
2009 Berseth PA, Harter AG, Zidan R, Blomqvist A, Araújo CM, Scheicher RH, Ahuja R, Jena P. Carbon nanomaterials as catalysts for hydrogen uptake and release in NaAlH4. Nano Letters. 9: 1501-5. PMID 19351192 DOI: 10.1021/Nl803498E  0.31
2009 Sun Z, Zhou J, Blomqvist A, Johansson B, Ahuja R. Formation of large voids in the amorphous phase-change memory Ge2Sb2Te5 alloy. Physical Review Letters. 102: 075504. PMID 19257687 DOI: 10.1103/Physrevlett.102.075504  0.308
2009 Zeng QS, Ding Y, Mao WL, Luo W, Blomqvist A, Ahuja R, Yang W, Shu J, Sinogeikin SV, Meng Y, Brewe DL, Jiang JZ, Mao HK. Substitutional alloy of Ce and Al. Proceedings of the National Academy of Sciences of the United States of America. 106: 2515-8. PMID 19188608 DOI: 10.1073/Pnas.0813328106  0.317
2009 Huang L, Araujo CM, Ahuja R. Magnetic and electronic properties of 3d transition-metal-doped In2O3: An ab initio study Epl. 87: 27013. DOI: 10.1209/0295-5075/87/27013  0.333
2009 Nisar J, Scheicher RH, Peng X, Ahuja R. Stability of ferromagnetic phase in Fe-doped AlH3 Epl. 85. DOI: 10.1209/0295-5075/85/67006  0.307
2009 Århammar C, Moysés Araújo C, Ahuja R. Energetics of Al doping and intrinsic defects in monoclinic and cubic zirconia: First-principles calculations Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.115208  0.327
2009 Araújo CM, Blomqvist A, Scheicher RH, Chen P, Ahuja R. Superionicity in the hydrogen storage material Li2 NH: Molecular dynamics simulations Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.172101  0.339
2009 Ramzan M, Silvearv F, Blomqvist A, Scheicher RH, Lebègue S, Ahuja R. Structural and energetic analysis of the hydrogen storage materials LiNH2 BH3 and NaNH2 BH3 from ab initio calculations Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.132102  0.36
2009 Ramzan M, Lebegue S, Larsson P, Ahuja R. Structural, magnetic, and energetic properties of Na2FePO4F, Li2FePO4F, NaFePO4F, and LiFePO4F from ab initio calculations Journal of Applied Physics. 106: 43510. DOI: 10.1063/1.3202384  0.374
2009 Ramzan M, Ahuja R. Ab initio molecular dynamics study of the hydrogen diffusion in sodium and lithium hydrides Journal of Applied Physics. 106. DOI: 10.1063/1.3159896  0.328
2009 Almeida JSd, Kim DY, Ortiz C, Klintenberg M, Ahuja R. On the dynamical stability and metallic behavior of YH3 under pressure Applied Physics Letters. 94: 251913. DOI: 10.1063/1.3155505  0.355
2009 Ramzan M, Lebegue S, Ahuja R. Ab initio study of lithium and sodium iron fluorophosphate cathodes for rechargeable batteries Applied Physics Letters. 94: 151904. DOI: 10.1063/1.3119704  0.332
2009 Ferhat M, Zaoui A, Ahuja R. Magnetism and band gap narrowing in Cu-doped ZnO Applied Physics Letters. 94: 142502. DOI: 10.1063/1.3112603  0.32
2009 Zaoui A, Ferhat M, Ahuja R. Magnetic properties of (ZnO)1/(CuO)1 (001) superlattice Applied Physics Letters. 94: 102102. DOI: 10.1063/1.3095811  0.345
2009 Peng X, Ahuja R. Non-transition-metal doped diluted magnetic semiconductors Applied Physics Letters. 94. DOI: 10.1063/1.3095601  0.335
2009 Srepusharawoot P, Scheicher RH, Araújo CM, Blomqvist A, Pinsook U, Ahuja R. Ab initio study of molecular hydrogen adsorption in covalent organic framework-1 Journal of Physical Chemistry C. 113: 8498-8504. DOI: 10.1021/Jp809167B  0.321
2009 Mattesini M, Ahuja R, Sa L, Hugosson H, Johansson B, Eriksson O. Electronic structure and optical properties of solid C60 Physica B: Condensed Matter. 404: 1776-1780. DOI: 10.1016/J.Physb.2009.02.030  0.328
2009 Benyahia K, Nabi Z, Ahuja R, Boukabrine F, Khalfi A. Ab-initio calculations of the optical and magnetic properties of erbium silicide ErSi2 Journal of Physics and Chemistry of Solids. 70: 1378-1384. DOI: 10.1016/J.Jpcs.2009.08.007  0.313
2009 Zhou J, Sun Z, Ahuja R. Ab initio study of the phase stability and mechanical properties of 5d transition metal nitrides MN2 Journal of Alloys and Compounds. 472: 425-428. DOI: 10.1016/J.Jallcom.2008.04.086  0.356
2009 Ahuja BL, Arora G, Ahmed G, Rathor A, Sharma V, Kadas K, Ahuja R. A study of electron momentum density and charge transfer in W-Cu system Journal of Alloys and Compounds. 467: 595-599. DOI: 10.1016/J.Jallcom.2007.12.067  0.306
2009 Benyahia K, Nabi Z, Ahuja R, Khalfi A. Magneto-optical Kerr effect (MOKE) of the rare-earth silicide ErSi2 using ab-initio calculations Current Applied Physics. 9: 925-927. DOI: 10.1016/J.Cap.2008.09.009  0.308
2008 Arapan S, Mao HK, Ahuja R. Prediction of incommensurate crystal structure in Ca at high pressure. Proceedings of the National Academy of Sciences of the United States of America. 105: 20627-30. PMID 19104037 DOI: 10.1073/Pnas.0810813105  0.332
2008 Kim DY, Scheicher RH, Lebègue S, Prasongkit J, Arnaud B, Alouani M, Ahuja R. Crystal structure of the pressure-induced metallic phase of SiH4 from ab initio theory. Proceedings of the National Academy of Sciences of the United States of America. 105: 16454-9. PMID 18922776 DOI: 10.1073/Pnas.0804148105  0.392
2008 Larsson P, Araújo CM, Larsson JA, Jena P, Ahuja R. Role of catalysts in dehydrogenation of MgH2 nanoclusters. Proceedings of the National Academy of Sciences of the United States of America. 105: 8227-31. PMID 18550815 DOI: 10.1073/Pnas.0711743105  0.314
2008 Nabi Z, Ahuja R. Ferromagnetism in (Mn,Li) co-doped CdSe Epl. 84: 57012. DOI: 10.1209/0295-5075/84/57012  0.328
2008 Luo W, Fang CM, Ahuja R. Nanolayered MAX Phases from Ab Initio Calculations International Journal of Modern Physics B. 22: 4495-4499. DOI: 10.1142/S0217979208050243  0.318
2008 Luo W, Shi H, Ahuja R. First-principles calculations of pressure-induced magnetic transition in siderite FeCO3 Acta Crystallographica Section A. 64: 42-43. DOI: 10.1107/S0108767308098656  0.309
2008 Shi H, Luo W, Johansson B, Ahuja R. First-principles calculations of the electronic structure and pressure-induced magnetic transition in sideriteFeCO3 Physical Review B. 78. DOI: 10.1103/Physrevb.78.155119  0.373
2008 Kim DY, Scheicher RH, Ahuja R. Dynamical stability of the cubic metallic phase of AlH3 at ambient pressure: Density functional calculations Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.100102  0.405
2008 Koči L, Ma Y, Oganov AR, Souvatzis P, Ahuja R. Elasticity of the superconducting metals V, Nb, Ta, Mo, and W at high pressure Physical Review B. 77: 214101. DOI: 10.1103/Physrevb.77.214101  0.332
2008 Phusittrakool A, Bovornratanaraks T, Ahuja R, Pinsook U. High pressure structural phase transitions in Sr fromab initiocalculations Physical Review B. 77. DOI: 10.1103/Physrevb.77.174118  0.34
2008 Koči L, Ahuja R, Vitos L, Pinsook U. Melting of Na at high pressure fromab initiocalculations Physical Review B. 77. DOI: 10.1103/Physrevb.77.132101  0.335
2008 Kim DY, Lebègue S, Araújo CM, Arnaud B, Alouani M, Ahuja R. Structurally induced insulator-metal transition in solid oxygen : A quasiparticle investigation Physical Review B. 77: 92104. DOI: 10.1103/Physrevb.77.092104  0.359
2008 Luo W, Ahuja R. Magnetic Fen+1ACn (n = 1, 2, 3, and A = Al, Si, Ge) phases: From ab initio theory Journal of Physics Condensed Matter. 20. DOI: 10.1088/0953-8984/20/6/064217  0.331
2008 Koci L, Kim DY, Almeida JSd, Mattesini M, Isaev E, Ahuja R. Mechanical stability of TiO2 polymorphs under pressure : ab initio calculations Journal of Physics: Condensed Matter. 20: 345218. DOI: 10.1088/0953-8984/20/34/345218  0.348
2008 Araújo CM, Blomqvist A, Ahuja R. Ti-induced destabilization of NaBH4 from first-principles theory Journal of Physics Condensed Matter. 20. DOI: 10.1088/0953-8984/20/12/122202  0.364
2008 Mattesini M, Buforn E, Udias A, Vitos L, Ahuja R. An ab initio study of S-substituted iron–nickel–silicon alloy at the Earth's inner core pressure High Pressure Research. 28: 437-441. DOI: 10.1080/08957950802497323  0.326
2008 Li S, Ahuja R, Barsoum MW, Jena P, Johansson B. Optical properties of Ti3SiC2 and Ti 4AlN3 Applied Physics Letters. 92. DOI: 10.1063/1.2938862  0.339
2008 Scheicher RH, Kim DY, Leb̀gue S, Arnaud B, Alouani M, Ahuja R. Cubic metallic phase of aluminum hydride showing improved hydrogen desorption Applied Physics Letters. 92. DOI: 10.1063/1.2931083  0.381
2008 Dantas NS, Almeida JSd, Ahuja R, Persson C, Silva AFd. Novel semiconducting materials for optoelectronic applications : Al1-xTlxN alloys Applied Physics Letters. 92: 121914. DOI: 10.1063/1.2901146  0.317
2008 Kádas K, Vitos L, Ahuja R. Theoretical evidence of a superconducting transition in doped silicon and germanium driven by a variation of chemical composition Applied Physics Letters. 92: 52505. DOI: 10.1063/1.2840696  0.337
2008 Fang C, Ahuja R. Local structure and electronic-spin transition of Fe-bearing MgSiO3 perovskite under conditions of the Earth's lower mantle Physics of the Earth and Planetary Interiors. 166: 77-82. DOI: 10.1016/J.Pepi.2007.11.004  0.316
2008 Luo W, Souza de Almeida J, Osorio-Guillen J, Ahuja R. Electronic structure of a thermoelectric material: CsBi4Te6 Journal of Physics and Chemistry of Solids. 69: 2274-2276. DOI: 10.1016/J.Jpcs.2008.04.010  0.364
2008 Phatak NA, Kulkarni SR, Drozd V, Saxena SK, Deng L, Fei Y, Hu J, Luo W, Ahuja R. Synthesis and compressive behavior of Cr2GeC up to 48 GPa Journal of Alloys and Compounds. 463: 220-225. DOI: 10.1016/J.Jallcom.2007.09.078  0.324
2008 Kulkarni SR, Vennila RS, Phatak NA, Saxena SK, Zha CS, El-Raghy T, Barsoum MW, Luo W, Ahuja R. Study of Ti2SC under compression up to 47 GPa Journal of Alloys and Compounds. 448. DOI: 10.1016/J.Jallcom.2006.10.086  0.324
2008 Koci L, Ahuja R, Belonoshko AB. The impact of system restriction in molecular dynamics applied to the melting of Ne at high pressure Computational Materials Science. 44: 605-610. DOI: 10.1016/J.Commatsci.2008.05.011  0.343
2007 Blomqvist A, Araújo CM, Srepusharawoot P, Ahuja R. Li-decorated metal–organic framework 5: A route to achieving a suitable hydrogen storage medium Proceedings of the National Academy of Sciences of the United States of America. 104: 20173-20176. PMID 18093960 DOI: 10.1073/Pnas.0708603104  0.324
2007 Luo W, Ahuja R, Ding Y, Mao HK. Unusual lattice dynamics of vanadium under high pressure. Proceedings of the National Academy of Sciences of the United States of America. 104: 16428-31. PMID 17925441 DOI: 10.1073/Pnas.0707377104  0.358
2007 Arapan S, Almeida JSd, Ahuja R. Formation of sp3 hybridized bonds and stability of CaCO3 at very high pressure. Physical Review Letters. 98: 268501. PMID 17678133 DOI: 10.1103/Physrevlett.98.268501  0.351
2007 Isaev EI, Skorodumova NV, Ahuja R, Vekilov YK, Johansson B. Dynamical stability of Fe-H in the Earth's mantle and core regions. Proceedings of the National Academy of Sciences of the United States of America. 104: 9168-71. PMID 17483486 DOI: 10.1073/Pnas.0609701104  0.376
2007 Ding Y, Ahuja R, Shu J, Chow P, Luo W, Mao HK. Structural phase transition of vanadium at 69 GPa. Physical Review Letters. 98: 085502. PMID 17359109 DOI: 10.1103/Physrevlett.98.085502  0.334
2007 Dubrovinsky L, Dubrovinskaia N, Crichton WA, Mikhaylushkin AS, Simak SI, Abrikosov IA, de Almeida JS, Ahuja R, Luo W, Johansson B. Noblest of all metals is structurally unstable at high pressure. Physical Review Letters. 98: 045503. PMID 17358786 DOI: 10.1103/Physrevlett.98.045503  0.352
2007 Koci L, Belonoshko AB, Ahuja R. Molecular dynamics calculation of liquid iron properties and adiabatic temperature gradient in the Earth's outer core Geophysical Journal International. 168: 890-894. DOI: 10.1111/J.1365-246X.2006.03256.X  0.327
2007 Owens FJ, Gupta A, Rao KV, Iqbal Z, Guillen JMO, Ahuja R, Guo J-. Unusual Room Temperature Ferromagnetism in Bulk Sintered GaP Doped with Copper Ieee Transactions On Magnetics. 43: 3043-3045. DOI: 10.1109/Tmag.2007.893998  0.304
2007 Gowtham S, Scheicher RH, Ahuja R, Pandey R, Karna SP. Physisorption of nucleobases on graphene: Density-functional calculations Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.033401  0.338
2007 Koči L, Ahuja R, Belonoshko AB. Ab initio and classical molecular dynamics of neon melting at high pressure Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.214108  0.33
2007 Rosa AL, Ahuja R. Tuning the ferromagnetism in Mn–Zn–O by intrinsic defects Journal of Physics: Condensed Matter. 19: 386232. DOI: 10.1088/0953-8984/19/38/386232  0.348
2007 Lebègue S, Araújo CM, Eriksson O, Arnaud B, Alouani M, Ahuja R. Quasiparticle and optical properties of BeH2 Journal of Physics: Condensed Matter. 19: 036223. DOI: 10.1088/0953-8984/19/3/036223  0.33
2007 Rosa AL, Ahuja R. Weak ferromagnetism in Cu-doped GaN Applied Physics Letters. 91. DOI: 10.1063/1.2819602  0.304
2007 Isaev EI, Simak SI, Abrikosov IA, Ahuja R, Vekilov YK, Katsnelson MI, Lichtenstein AI, Johansson B. Phonon related properties of transition metals, their carbides, and nitrides: A first-principles study Journal of Applied Physics. 101: 123519. DOI: 10.1063/1.2747230  0.351
2007 Kim DY, Almeida JSd, Koci L, Ahuja R. Dynamical stability of the hardest known oxide and the cubic solar material: TiO2 Applied Physics Letters. 90: 171903. DOI: 10.1063/1.2731522  0.357
2007 Fang CM, Ahuja R, Eriksson O. Prediction of MAX phases, VN+1SiCN (N=1,2), from first-principles theory Journal of Applied Physics. 101: 013511. DOI: 10.1063/1.2405721  0.313
2007 Music D, Sun Z, Ahuja R, Schneider JM. Surface energy of M(2)AC(0001) determined by density functional theory (M = Ti, V, Cr; A = Al, Ga, Ge) Surface Science. 601: 896-899. DOI: 10.1016/J.Susc.2006.11.025  0.302
2007 Sun Z, Kyrsta S, Music D, Ahuja R, Schneider JM. Structure of the Ge-Sb-Te phase-change materials studied by theory and experiment Solid State Communications. 143: 240-244. DOI: 10.1016/J.Ssc.2007.05.018  0.321
2007 Koči L, Vitos L, Ahuja R. Ab initio calculations of the elastic properties of ferropericlase Mg1-xFexO (x <= 0.25) Physics of the Earth and Planetary Interiors. 164: 177-185. DOI: 10.1016/J.Pepi.2007.06.012  0.335
2007 Luo W, Ahuja R. Ab initio prediction of high-pressure structural phase transition in BaH2 Journal of Alloys and Compounds. 446: 405-408. DOI: 10.1016/J.Jallcom.2006.12.103  0.375
2007 Heathman S, Haire RG, Bihan TL, Ahuja R, Li S, Luo W, Johansson B. The unique high-pressure behavior of curium probed further using alloys Journal of Alloys and Compounds. 444: 138-141. DOI: 10.1016/J.Jallcom.2006.12.031  0.321
2006 Sun Z, Zhou J, Ahuja R. Structure of phase change materials for data storage. Physical Review Letters. 96: 55507-55507. PMID 16486951 DOI: 10.1103/Physrevlett.96.055507  0.341
2006 Niklasson GA, Ahuja R, Strømme M. Electronic states in intercalation materials studied by electrochemical techniques Modern Physics Letters B. 20: 863-875. DOI: 10.1142/S0217984906011438  0.353
2006 Magnuson M, Mattesini M, Wilhelmsson O, Emmerlich J, Palmquist JP, Li S, Ahuja R, Hultman L, Eriksson O, Jansson U. Electronic structure and chemical bonding in Ti4SiC3 investigated by soft x-ray emission spectroscopy and first-principles theory Physical Review B. 74: 205102. DOI: 10.1103/Physrevb.74.205102  0.342
2006 Li S, Jena P, Ahuja R. Dehydrogenation mechanism in catalyst-activated Mg H2 Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/Physrevb.74.132106  0.301
2006 Dallera C, Wessely O, Colarieti-Tosti M, Eriksson O, Ahuja R, Johansson B, Katsnelson MI, Annese E, Rueff J, Vankó G, Braicovich L, Grioni M. Understanding mixed valent materials: Effects of dynamical core-hole screening in high-pressure x-ray spectroscopy Physical Review B. 74. DOI: 10.1103/Physrevb.74.081101  0.339
2006 Huang LM, Rosa AL, Ahuja R. Ferromagnetism in Cu-doped ZnO from first-principles theory Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/Physrevb.74.075206  0.335
2006 Belonoshko AB, Davis S, Rosengren A, Ahuja R, Johansson B, Simak SI, Burakovsky L, Preston DL. Xenon melting: Density functional theory versus diamond anvil cell experiments Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/Physrevb.74.054114  0.347
2006 Fang CM, Ahuja R, Eriksson O, Li S, Jansson U, Wilhelmsson O, Hultman L. General trend of the mechanical properties of the ternary carbidesM3SiC2(M=transitionmetal) Physical Review B. 74. DOI: 10.1103/Physrevb.74.054106  0.31
2006 Koči L, Belonoshko AB, Ahuja R. Molecular dynamics study of liquid iron under high pressure and high temperature Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.224113  0.328
2006 Li S, Jena P, Ahuja R. Effect of Ti and metal vacancies on the electronic structure, stability, and dehydrogenation of Na3 Al H6: Supercell band-structure formalism and gradient-corrected density-functional theory Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.214107  0.339
2006 Cricchio F, Belonoshko AB, Burakovsky L, Preston DL, Ahuja R. High-pressure melting of lead Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.140103  0.346
2006 Huang L, Vitos L, Kwon SK, Johansson B, Ahuja R. Thermoelastic properties of random alloys from first-principles theory Physical Review B. 73. DOI: 10.1103/Physrevb.73.104203  0.406
2006 Koči L, Ahuja R, Belonoshko AB, Johansson B. Study of the high-pressure helium phase diagram using molecular dynamics Journal of Physics: Condensed Matter. 19: 016206. DOI: 10.1088/0953-8984/19/1/016206  0.3
2006 Music D, Sun Z, Ahuja R, Schneider JM. Electronic structure of M2AlC(0001) surfaces (M = Ti,V,Cr) Journal of Physics: Condensed Matter. 18: 8877-8881. DOI: 10.1088/0953-8984/18/39/017  0.334
2006 Ahuja R, Li S, Luo W, Johansson B. High-pressure structural transitions in Cm and Am0.5Cm0.5binary alloy High Pressure Research. 26: 377-381. DOI: 10.1080/08957950601105200  0.347
2006 Ahuja R, Sun Z, Luo W. Ab initio investigation on the phase stability of Ti3SiC2, Ti3Si0.5Ge0.5C2 and High Pressure Research. 26: 127-130. DOI: 10.1080/08957950600783247  0.314
2006 Almeida JSd, Ahuja R. Tuning the structural, electronic, and optical properties of BexZn1−xTe alloys Applied Physics Letters. 89: 61913. DOI: 10.1063/1.2219341  0.344
2006 Wang Y, Liu ZK, Chen LQ, Burakovsky L, Ahuja R. First-principles calculations on MgO: Phonon theory versus mean-field potential approach Journal of Applied Physics. 100. DOI: 10.1063/1.2219081  0.323
2006 Kuznetsov AY, De Almeida JS, Dubrovinsky L, Ahuja R, Kwon SK, Kantor I, Kantor A, Guignot N. High-pressure synthesis and physical properties of an orthorhombic phase of chromium dioxide Journal of Applied Physics. 99. DOI: 10.1063/1.2179967  0.358
2006 Sun Z, Music D, Ahuja R, Schneider JM. Ab initio study of the chemical bonding and mechanical properties of Li2SiZn Journal of Applied Physics. 99: 53509. DOI: 10.1063/1.2176145  0.354
2006 Li S, Ahuja R, Johansson B. The elastic and optical properties of the high-pressure hydrous phase δ-AlOOH Solid State Communications. 137: 101-106. DOI: 10.1016/J.Ssc.2005.08.031  0.351
2006 Niklasson GA, Berggren L, Jonsson A, Ahuja R, Skorodumova NV, Backholm J, Strømme M. Electrochemical studies of the electron states of disordered electrochromic oxides Solar Energy Materials and Solar Cells. 90: 385-394. DOI: 10.1016/J.Solmat.2005.04.027  0.331
2006 Music D, Ahuja R, Schneider JM. Electronic structure and lattice dynamics of CaPd3B studied by first-principles methods Physics Letters A. 356: 251-254. DOI: 10.1016/J.Physleta.2006.03.054  0.31
2006 Fang CM, Ahuja R. Structures and stability of ABO3 orthorhombic perovskites at the Earth's mantle conditions from first-principles theory Physics of the Earth and Planetary Interiors. 157: 1-7. DOI: 10.1016/J.Pepi.2006.02.007  0.356
2006 Vitos L, Magyari-Köpe B, Ahuja R, Kollár J, Grimvall G, Johansson B. Phase transformations between garnet and perovskite phases in the Earth's mantle: A theoretical study Physics of the Earth and Planetary Interiors. 156: 108-116. DOI: 10.1016/J.Pepi.2006.02.004  0.344
2006 Larsson P, Ahuja R, Nytén A, Thomas JO. An ab initio study of the Li-ion battery cathode material Li2FeSiO4 Electrochemistry Communications. 8: 797-800. DOI: 10.1016/J.Elecom.2006.03.012  0.306
2006 Shin D, Dong C, Mattesini M, Augustsson A, Mao S, Chang C, Persson C, Ahuja R, Nordgren J, Wang SX, Guo J. Size dependence of the electronic structure of copper nanoclusters in SiC matrix Chemical Physics Letters. 422: 543-546. DOI: 10.1016/J.Cplett.2006.03.026  0.347
2006 da Silva AF, Pepe I, Gole JL, Tomás S, Palomino R, de Azevedo W, da Silva E, Ahuja R, Persson C. Optical properties of in situ doped and undoped titania nanocatalysts and doped titania sol–gel nanofilms Applied Surface Science. 252: 5365-5367. DOI: 10.1016/J.Apsusc.2005.12.041  0.342
2006 Roman LS, Valaski R, Canestraro CD, Magalhães ECS, Persson C, Ahuja R, Silva EFd, Pepe I, Silva AFd. Optical band-edge absorption of oxide compound SnO2 Applied Surface Science. 252: 5361-5364. DOI: 10.1016/J.Apsusc.2005.12.040  0.325
2005 Belonoshko AB, Skorodumova NV, Rosengren A, Ahuja R, Johansson B, Burakovsky L, Preston DL. High-pressure melting of MgSiO3. Physical Review Letters. 94: 195701. PMID 16090187 DOI: 10.1103/Physrevlett.94.195701  0.326
2005 Heathman S, Haire RG, Le Bihan T, Lindbaum A, Idiri M, Normile P, Li S, Ahuja R, Johansson B, Lander GH. A high-pressure structure in curium linked to magnetism. Science (New York, N.Y.). 309: 110-3. PMID 15994550 DOI: 10.1126/Science.1112453  0.361
2005 Johansson B, Li S, Eyvaz E, Ahuja R. Theoretical study of protactinium at high pressure Mrs Proceedings. 893. DOI: 10.1557/Proc-0893-Jj06-06  0.386
2005 Ahuja R, Li S, Johansson B. High Pressure Structural transitions in Cm metal Mrs Proceedings. 893. DOI: 10.1557/Proc-0893-Jj06-05  0.308
2005 Li S, Ahuja R, Johansson B. Pressure induced phase transitions in AmCm alloy Mrs Proceedings. 893. DOI: 10.1557/Proc-0893-Jj06-02  0.366
2005 Nabi Z, Vitos L, Johansson B, Ahuja R. Ab initiocalculation of elastic properties of solid He under pressure Physical Review B. 72. DOI: 10.1103/Physrevb.72.172102  0.359
2005 Araújo CM, Li S, Ahuja R, Jena P. Vacancy-mediated hydrogen desorption inNaAlH4 Physical Review B. 72. DOI: 10.1103/Physrevb.72.165101  0.426
2005 Isaev EI, Ahuja R, Simak S, Lichtenstein AI, Vekilov YK, Johansson B, Abrikosov I. Anomalously enhanced superconductivity and ab initio lattice dynamics in transition metal carbides and nitrides Physical Review B. 72: 64515. DOI: 10.1103/Physrevb.72.064515  0.307
2005 Araújo CM, Ahuja R, Talyzin A, Sundqvist B. Pressure-induced structural phase transition in NaBH4 Physical Review B. 72: 54125. DOI: 10.1103/Physrevb.72.054125  0.428
2005 Sun Z, Music D, Ahuja R, Schneider JM. Theoretical investigation of the bonding and elastic properties of nanolayered ternary nitrides Physical Review B. 71: 193402. DOI: 10.1103/Physrevb.71.193402  0.302
2005 Wang Y, Liu ZK, Chen LQ, Burakovsky L, Preston DL, Luo W, Johansson B, Ahuja R. Mean-field potential calculations of shock-compressed porous carbon Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.054110  0.312
2005 Sun Z, Music D, Ahuja R, Schneider JM. Electronic origin of shearing in M2AC (M = Ti,V,Cr,A = Al,Ga) Journal of Physics: Condensed Matter. 17: 7169-7176. DOI: 10.1088/0953-8984/17/46/001  0.357
2005 Sun Z, Music D, Ahuja R, Schneider JM. Ab initio study of M2AlN (M = Ti,V,Cr) Journal of Physics: Condensed Matter. 17: 15-19. DOI: 10.1088/0953-8984/17/2/L02  0.369
2005 Moysés Araújo C, Lebègue S, Eriksson O, Arnaud B, Alouani M, Ahuja R. Electronic and optical properties of α, γ, and β phases of MgH2: A first-principles GW investigation Journal of Applied Physics. 98: 096106. DOI: 10.1063/1.2128041  0.338
2005 Araújo CM, Ahuja R, Guillén JMO, Jena P. Role of Titanium in Hydrogen Desorption in Crystalline Sodium Alanate Applied Physics Letters. 86: 251913. DOI: 10.1063/1.1953882  0.314
2005 Li S, Ahuja R. Electronic, elastic, and optical properties of Y 2O 2S Journal of Applied Physics. 97. DOI: 10.1063/1.1897838  0.37
2005 Boye SA, Lazor P, Ahuja R. Magnetoresistance and Hall-effect measurements of Ni thin films Journal of Applied Physics. 97: 83902. DOI: 10.1063/1.1866500  0.306
2005 Music D, Ahuja R, Schneider JM. Theoretical study of nitrogen vacancies in Ti4AlN3 Applied Physics Letters. 86: 31911. DOI: 10.1063/1.1854744  0.323
2005 Tomas SA, Stolik S, Palomino R, Lozada R, Persson C, Ahuja R, Pepe I, Silva AFD. Optical properties of rhodamine 6G-doped TiO2 sol-gel films Journal De Physique Iv. 125: 415-417. DOI: 10.1051/Jp4:2005125097  0.304
2005 Luo W, Yang S, Wang Z, Wang Y, Ahuja R, Johansson B, Liu J, Zou G. Structural phase transitions in brookite-type TiO2 under high pressure Solid State Communications. 133: 49-53. DOI: 10.1016/J.Ssc.2004.09.049  0.325
2005 Boye SA, Lazor P, Ahuja R. Magnetoresistance and Hall effect measurements of Ni to 6 GPa Journal of Magnetism and Magnetic Materials. 294: 347-358. DOI: 10.1016/J.Jmmm.2004.12.031  0.316
2005 Silva AFd, Dantas NS, Almeida JSd, Ahuja R, Persson C. Electronic and optical properties of wurtzite and zinc-blende TlN and AlN Journal of Crystal Growth. 281: 151-160. DOI: 10.1016/J.Jcrysgro.2005.03.021  0.383
2005 Moysés Araújo C, Ahuja R. Electronic and optical properties of pressure induced phases of MgH 2 Journal of Alloys and Compounds. 404: 220-223. DOI: 10.1016/J.Jallcom.2004.10.085  0.377
2004 Guo JH, Vayssieres L, Persson C, Ahuja R, Johansson B, Nordgren J. Polarization-dependent soft-x-ray absorption of a highly oriented ZnO microrod-array. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 17: 235-40. PMID 21690683 DOI: 10.1088/0953-8984/17/1/022  0.319
2004 Osorio-Guillén JM, Ahuja R, Johansson B. Structural phase transitions in heavy alkali metals under pressure. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 1411-5. PMID 15499858 DOI: 10.1002/Cphc.200400292  0.341
2004 Colarieti-Tosti M, Katsnelson MI, Mattesini M, Simak SI, Ahuja R, Johansson B, Dallera C, Eriksson O. First-principles theory of intermediate-valence f-electron systems. Physical Review Letters. 93: 096403. PMID 15447120 DOI: 10.1103/Physrevlett.93.096403  0.359
2004 Li S, Jena P, Araujo CM, Ahuja R. Electronic Structure and Hydrogen Desorption in NaAlH4 Mrs Proceedings. 837. DOI: 10.1557/Proc-837-N2.5  0.365
2004 Silva AFd, Pepe I, Persson C, Almeida JSd, Araujo CM, Ahuja R, Johansson B, An CY, Guo J-. Optical Properties of Oxide Compounds PbO, SnO2 and TiO2 Physica Scripta. 109: 180-183. DOI: 10.1238/Physica.Topical.109A00180  0.328
2004 Stromme M, Ahuja R, Niklasson GA. New probe of the electronic structure of amorphous materials Physical Review Letters. 93. DOI: 10.1103/Physrevlett.93.206403  0.343
2004 Mattesini M, Almeida JSd, Dubrovinsky L, Dubrovinskaia N, Johansson B, Ahuja R. High-pressure and high-temperature synthesis of the cubic TiO2 polymorph Physical Review B. 70: 212101. DOI: 10.1103/Physrevb.70.212101  0.315
2004 Dong CL, Persson C, Vayssieres L, Augustsson A, Schmitt T, Mattesini M, Ahuja R, Chang CL, Guo JH. Electronic structure of nanostructured ZnO from x-ray absorption and emission spectroscopy and the local density approximation Physical Review B. 70: 195325. DOI: 10.1103/Physrevb.70.195325  0.312
2004 Mattesini M, Almeida JSd, Dubrovinsky L, Dubrovinskaia N, Johansson B, Ahuja R. Cubic TiO2 as a potential light absorber in solar-energy conversion Physical Review B. 70: 115101. DOI: 10.1103/Physrevb.70.115101  0.336
2004 Sun Z, Music D, Ahuja R, Li S, Schneider JM. Bonding and classification of nanolayered ternary carbides Physical Review B. 70: 92102. DOI: 10.1103/Physrevb.70.092102  0.425
2004 Finkel P, Seaman B, Harrell K, Palma J, Hettinger JD, Lofland SE, Ganguly A, Barsoum MW, Sun Z, Li S, Ahuja R. Electronic, thermal, and elastic properties of Ti3Si 1-xGexC2 solid solutions Physical Review B - Condensed Matter and Materials Physics. 70: 085104-1-085104-6. DOI: 10.1103/Physrevb.70.085104  0.301
2004 Souvatzis P, Katsnelson MI, Simak S, Ahuja R, Eriksson O, Mohn P. First-principles prediction of superplastic transition-metal alloys Physical Review B. 70. DOI: 10.1103/Physrevb.70.012201  0.399
2004 Ahuja R, Dubrovinsky L, Dubrovinskaia N, Guillen JMO, Mattesini M, Johansson B, Le Bihan T. Titanium metal at high pressure: Synchrotron experiments andab initiocalculations Physical Review B. 69. DOI: 10.1103/Physrevb.69.184102  0.348
2004 Tse JS, Li Z, Uehara K, Ma Y, Ahuja R. Electron-phonon coupling in high-pressure Nb Physical Review B - Condensed Matter and Materials Physics. 69: 132101-1-132101-4. DOI: 10.1103/Physrevb.69.132101  0.361
2004 Schmitt T, Duda L, Matsubara M, Mattesini M, Klemm M, Augustsson A, Guo J, Uozumi T, Horn S, Ahuja R, Kotani A, Nordgren J. Electronic structure studies of V6O13 by soft X-ray emission spectroscopy : band-like and excitonic vanadium states Physical Review B. 69: 125103. DOI: 10.1103/Physrevb.69.125103  0.308
2004 Ahuja R, Osorio-Guillen JM, Almeida JSd, Holm B, Ching WY, Johansson B. Electronic and optical properties of  -Al2O3fromab initiotheory Journal of Physics: Condensed Matter. 16: 2891-2900. DOI: 10.1088/0953-8984/16/16/013  0.327
2004 Li S, Ahuja R, Johansson B. Wolframite: The post-fergusonite phase in YLiF4 Journal of Physics Condensed Matter. 16. DOI: 10.1088/0953-8984/16/14/007  0.331
2004 Grechnev A, Li S, Ahuja R, Eriksson O, Jansson U, Wilhelmsson O. Layered compound Nb3SiC2 predicted from first-principles theory Applied Physics Letters. 85: 3071-3073. DOI: 10.1063/1.1791734  0.332
2004 Schneider JM, Sun Z, Mertens R, Uestel F, Ahuja R. Ab initio calculations and experimental determination of the structure of Cr2AlC Solid State Communications. 130: 445-449. DOI: 10.1016/J.Ssc.2004.02.047  0.354
2004 Sun Z, Li S, Ahuja R, Schneider JM. Calculated elastic properties of M2AlC M = Ti, V, Cr, Nb and Ta Solid State Communications. 129: 589-592. DOI: 10.1016/J.Ssc.2003.12.008  0.312
2004 Isaev EI, Lichtenstein AI, Vekilov YK, Smirnova EA, Abrikosov I, Simak SI, Ahuja R, Johansson B. Ab initio phonon calculations for L12 Ni3Al and B2 NiAl Solid State Communications. 129: 809-814. DOI: 10.1016/J.Ssc.2003.11.018  0.328
2004 Belonoshko AB, Li S, Ahuja R, Johansson B. High-pressure crystal structure studies of Fe, Ru and Os Journal of Physics and Chemistry of Solids. 65: 1565-1571. DOI: 10.1016/J.Jpcs.2003.11.043  0.34
2004 Colarieti-Tosti M, Simak SI, Ahuja R, Nordström L, Eriksson O, Brooks MSS. Theory of the magnetic anisotropy of Gd metal Journal of Magnetism and Magnetic Materials. 272. DOI: 10.1016/J.Jmmm.2003.12.655  0.337
2004 Silva AFd, Pepe I, Brasil CSS, David DGF, Silva EFd, Persson C, Lindgren T, Almeida JSd, Araújo CM, Ahuja R. Electronic and optical properties of rutile titanium dioxide Physica Status Solidi (C). 1. DOI: 10.1002/Pssc.200405148  0.324
2004 Araújo CM, Silva AFd, Ahuja R. Pressure‐induced phase transition in ErH3 Physica Status Solidi B-Basic Solid State Physics. 241: 3219-3223. DOI: 10.1002/Pssb.200405211  0.355
2003 Colarieti-Tosti M, Simak SI, Ahuja R, Nordström L, Eriksson O, Aberg D, Edvardsson S, Brooks MS. Origin of magnetic anisotropy of Gd metal. Physical Review Letters. 91: 157201. PMID 14611489 DOI: 10.1103/Physrevlett.91.157201  0.316
2003 Belonoshko AB, Ahuja R, Johansson B. Stability of the body-centred-cubic phase of iron in the Earth's inner core. Nature. 424: 1032-4. PMID 12944963 DOI: 10.1038/Nature01954  0.304
2003 Häussermann U, Simak SI, Ahuja R, Johansson B. Metal-nonmetal transition in the boron group elements. Physical Review Letters. 90: 065701. PMID 12633302 DOI: 10.1103/Physrevlett.90.065701  0.322
2003 Oliveira ACd, Freitas JA, Moore WJ, Silva AFd, Pepe I, Almeida JSd, Braga GCB, Osório-Guillen JM, Persson C, Ahuja R. Photoacoustic and transmission studies of SiC polytypes Materials Research-Ibero-American Journal of Materials. 6: 47-49. DOI: 10.1590/S1516-14392003000100009  0.331
2003 Oliveira ACd, Junior JAF, Moore WJ, Silva AFd, Pepe IM, Almeida JSd, Osório-Guillén JM, Ahuja R, Persson C, Järrendahl K, Lindquist OPA, Edwards NV, Wahab Q. Spectroscopy studies of 4H-SiC Materials Research-Ibero-American Journal of Materials. 6: 43-45. DOI: 10.1590/S1516-14392003000100008  0.33
2003 Kollár J, Vitos L, Osorio-Guillén JM, Ahuja R. Calculation of surface stress for fcc transition metals Physical Review B. 68: 245417. DOI: 10.1103/Physrevb.68.245417  0.301
2003 Dubrovinsky LS, Dubrovinskaia NA, McCammon C, Rozenberg GK, Ahuja R, Osorio-Guillen JM, Dmitriev V, Weber H, Bihan TL, Johansson B. The structure of the metallic high-pressure Fe3O4polymorph: experimental and theoretical study Journal of Physics: Condensed Matter. 15: 7697-7706. DOI: 10.1088/0953-8984/15/45/009  0.321
2003 Li S, Ahuja R, Wang Y, Johansson B. CRYSTALLOGRAPHIC STRUCTURES OF PbWO4 High Pressure Research. 23: 343-347. DOI: 10.1080/0895795031000139154  0.425
2003 Ahuja R, Persson C, Ferreira da Silva A, Souza de Almeida J, Moyses Araujo C, Johansson B. Optical properties of SiGe alloys Journal of Applied Physics. 93: 3832-3836. DOI: 10.1063/1.1555702  0.331
2003 Grechnev GE, Ahuja R, Johansson B, Eriksson O. Electronic structure and magnetic properties of lithium manganese spinels Journal of Magnetism and Magnetic Materials. 258: 287-289. DOI: 10.1016/S0304-8853(02)01106-X  0.347
2003 Srivastava A, Singh RK, Ahuja R, Johansson B. High-pressure phase transitions in semimagnetic semiconductor I: Pb1–xMnxS Physica Status Solidi (B). 237: 448-453. DOI: 10.1002/Pssb.200301742  0.341
2003 Wang Y, Ahuja R, Johansson B. LiH under high pressure and high temperature: A first-principles study Physica Status Solidi (B). 235: 470-473. DOI: 10.1002/Pssb.200301604  0.371
2003 Ahuja R. High pressure structural phase transitions in IV-VI semiconductors Physica Status Solidi (B) Basic Research. 235: 341-347. DOI: 10.1002/Pssb.200301583  0.358
2003 Ahuja R. Calculated high pressure crystal structure transformations for phosphorus Physica Status Solidi (B) Basic Research. 235: 282-287. DOI: 10.1002/Pssb.200301569  0.389
2002 Dewhurst JK, Ahuja R, Li S, Johansson B. Lattice dynamics of solid xenon under pressure. Physical Review Letters. 88: 075504. PMID 11863909 DOI: 10.1103/Physrevlett.88.075504  0.353
2002 Persson C, Ahuja R, Almeida JSd, Johansson B, An CY, Ferreira FA, Dantas NS, Pepe I, Silva AFd. Optical Absorption of Large Band-Gap Sb x Bi 1- x I 3 Alloys Mrs Proceedings. 744. DOI: 10.1557/Proc-744-M5.35  0.342
2002 Grechnev A, Andersson PH, Ahuja R, Eriksson O, Vennström M, Andersson Y. H-H interaction and structural phase transition inTi3SnHx Physical Review B. 66. DOI: 10.1103/Physrevb.66.235104  0.363
2002 Grechnev GE, Ahuja R, Johansson B, Eriksson O. Electronic structure, magnetic, and cohesive properties ofLixMn2O4:Theory Physical Review B. 65. DOI: 10.1103/Physrevb.65.174408  0.391
2002 Rozenberg GK, Dubrovinsky LS, Pasternak MP, Naaman O, Bihan TL, Ahuja R. High-pressure structural studies of hematite Fe 2 O 3 Physical Review B. 65: 64112. DOI: 10.1103/Physrevb.65.064112  0.327
2002 Wang Y, Ahuja R, Johansson B. Thermodynamic properties of MgO, Be, and W: A simplified computational approach Journal of Physics Condensed Matter. 14: 10895-10900. DOI: 10.1088/0953-8984/14/44/397  0.32
2002 Li S, Ahuja R, Johansson B. Pressure-induced phase transitions of KNbO3 Journal of Physics Condensed Matter. 14: 10873-10877. DOI: 10.1088/0953-8984/14/44/393  0.356
2002 Wang Y, Ahuja R, Johansson B. Thermodynamic properties at the Earth's core conditions and the shock-reduced isotherm of iron: A first-principles study Journal of Physics Condensed Matter. 14: 7321-7335. DOI: 10.1088/0953-8984/14/31/304  0.353
2002 Guo JH, Vayssieres L, Persson C, Ahuja R, Johansson B, Nordgren J. Polarization-dependent soft-x-ray absorption of highly oriented ZnO microrod arrays Journal of Physics: Condensed Matter. 14: 6969-6974. DOI: 10.1088/0953-8984/14/28/308  0.313
2002 Wang Y, Ahuja R, Eriksson O, Johansson B, Grimvall G. Precise solution for H-point oscillation: Mo, Na, and Fe Journal of Physics: Condensed Matter. 14: L453-L459. DOI: 10.1088/0953-8984/14/25/103  0.309
2002 Li SA, Ahuja R, Johansson B. High pressure theoretical studies of actinide dioxides High Pressure Research. 22: 471-474. DOI: 10.1080/08957950212818  0.342
2002 Ahuja R, Dubrovinsky LS. Cotunnite-structured titanium dioxide and the hardest known oxide High Pressure Research. 22: 429-433. DOI: 10.1080/08957950212787  0.322
2002 Dubrovinskaia NA, Dubrovinsky LS, Swamy V, Ahuja R. Cotunnite-Structured Titanium Dioxide High Pressure Research. 22: 391-394. DOI: 10.1080/08957950212781  0.313
2002 Wang Y, Ahuja R, Johansson B. Going to 10 TPa: The Calculated Hugoniots for Cu, Ta, and Mo High Pressure Research. 22: 485-489. DOI: 10.1080/08957950212774  0.336
2002 Ahuja R, Arwin H, Silva AFd, Persson C, Osorio-Guillén JM, Almeida JSd, Araujo CM, Veje E, Veissid N, An CY, Pepe I, Johansson B. Electronic and optical properties of lead iodide Journal of Applied Physics. 92: 7219-7224. DOI: 10.1063/1.1523145  0.324
2002 Wang Y, Ahuja R, Johansson B. Reduction of shock-wave data with mean-field potential approach Journal of Applied Physics. 92: 6616-6620. DOI: 10.1063/1.1518781  0.315
2002 Almeida JSd, Silva AJd, Norman P, Persson C, Ahuja R, Silva AFd. Optical properties of donor-triad cluster in GaAs and GaN Applied Physics Letters. 81: 3158-3160. DOI: 10.1063/1.1515121  0.312
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