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Ahmed, Tanweer and Naik, Mit H and Kumari, Simran and Suman, Smriti P and Debnath, Rahul and Dutta, Sudipta and Waghmare, Umesh and Jain, Manish and Ghosh, Arindam (2019) Thermodynamically stable octahedral MoS2 in van der Waals hetero-bilayers. In: 2D MATERIALS, 6 (4).
Sil, Anomitra and Negi, Devendra S and Naik, Mit H and Jain, Manish and Datta, Ranjan and Ranjan, Rajeev and Kumar, P S Anil (2019) Large intrinsic magnetization in an epitaxial BiFeO3/NdGaO3 system. In: EPL, 126 (5).
Naik, Mit H and Maity, Indrajit and Maiti, Prabal K and Jain, Manish (2019) Kolmogorov-Crespi Potential For Multilayer Transition-Metal Dichalcogenides: Capturing Structural Transformations in Moire Superlattices. In: JOURNAL OF PHYSICAL CHEMISTRY C, 123 (15). pp. 9770-9778.
Biswas, Tathagata and Jain, Manish (2019) Electronic structure and optical properties of F centers in alpha-alumina. In: PHYSICAL REVIEW B, 99 (14).
Biswas, Tathagata and Jain, Manish (2019) Polarization discontinuity driven two dimensional electron gas at A(2)Mo(3)O(8)/B2Mo3O8 (A, B: Zn, Mg, Cd) interfaces. In: JOURNAL OF APPLIED PHYSICS, 125 (14).
Ravindra, Pramod and Baral, Madhusmita and Biswas, Tathagata and Nand, Mangla and Jha, S. N. and Athresh, Eashwer and Ranjan, Rajeev and Jain, Manish and Ganguli, Tapas and Avasthi, Sushobhan (2019) Electrical and optical properties of low-bandgap oxide Zn2Mo3O8 for optoelectronic applications. In: THIN SOLID FILMS, 677 . pp. 95-102.
Krishnapriya, KC and Roy, Palas and Puttaraju, Boregowda and Salzner, Ulrike and Musser, Andrew J and Jain, Manish and Dasgupta, Jyotishman and Patil, Satish (2019) Spin density encodes intramolecular singlet exciton fission in pentacene dimers. In: NATURE COMMUNICATIONS, 10 .
Kundu, Sudipta and Bhattacharjee, Satadeep and Lee, Seung-Cheol and Jain, Manish (2018) PASTA: Python Algorithms for Searching Transition stAtes. In: COMPUTER PHYSICS COMMUNICATIONS, 233 . pp. 261-268.
Naik, Mit H and Jain, Manish (2018) Ultraflatbands and Shear Solitons in Moire Patterns of Twisted Bilayer Transition Metal Dichalcogenides. In: PHYSICAL REVIEW LETTERS, 121 (26).
Naik, Mit H and Jain, Manish (2018) Substrate screening effects on the quasiparticle band gap and defect charge transition levels in MoS2. In: PHYSICAL REVIEW MATERIALS, 2 (8).
Vasu, K S and Pramanik, Debabrata and Kundu, Sudipta and Sridevi, S and Jayaraman, N and Jain, Manish and Maiti, Prabal K and Sood, A K (2018) Opening of large band gaps in metallic carbon nanotubes by mannose- functionalized dendrimers: experiments and theory. In: JOURNAL OF MATERIALS CHEMISTRY C, 6 (24). pp. 6483-6488.
Naik, Mit H and Jain, Manish (2018) CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations. In: COMPUTER PHYSICS COMMUNICATIONS, 226 . pp. 114-126.
Maity, Indrajit and Maiti, Prabal K and Jain, Manish (2018) Temperature-dependent layer breathing modes in two-dimensional materials. In: PHYSICAL REVIEW B, 97 (16).
Kinikar, Amogh and Phanindra Sai, T and Bhattacharyya, Semonti and Agarwala, Adhip and Biswas, Tathagata and Sarker, Sanjoy K and Krishnamurthy, HR and Jain, Manish and Shenoy, Vijay B and Ghosh, Arindam (2017) Quantized edge modes in atomic-scale point contacts in graphene. In: Nature Nanotechnology, 12 (6). pp. 564-568. ISSN 1748-3387
Zhao, Jianyun and Thakurathi, Manisha and Jain, Manish and Sen, Diptiman and Jain, J K (2017) Density-Functional Theory of the Fractional Quantum Hall Effect. In: PHYSICAL REVIEW LETTERS, 118 (19).
Biswas, Tathagata and Ravindra, Pramod and Athresh, Eashwer and Ranjan, Rajeev and Avasthi, Sushobhan and Jain, Manish (2017) Optical Properties of Zn2Mo3O8: Combination of Theoretical and Experimental Study. In: JOURNAL OF PHYSICAL CHEMISTRY C, 121 (44). pp. 24766-24773.
Naik, Mit H and Jain, Manish (2017) Origin of layer dependence in band structures of two-dimensional materials. In: PHYSICAL REVIEW B, 95 (16).
Prakash, Gyan and Pal, Koushik and Jain, Manish and Waghmare, U V and Sood, A K (2017) Origin of the thermal expansion anomaly in layered Bi2X3 topological insulators: Ultrafast time-resolved pump-probe experiments and theory. In: PHYSICAL REVIEW B, 96 (7).
Boffi, Nicholas M and Jain, Manish and Natan, Amir (2016) Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets. In: JOURNAL OF CHEMICAL PHYSICS, 144 (8).
Bag, Saientan and Jain, Manish and Maiti, Prabal K (2016) Charge Transport in Dendrimer Melts Using Multiscale Modeling Simulation. In: JOURNAL OF PHYSICAL CHEMISTRY B, 120 (34). pp. 9142-9151.
Boffi, Nicholas M and Jain, Manish and Natan, Amir (2016) Efficient Computation of the Hartree-Fock Exchange in Real-Space with Projection Operators. In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (8). pp. 3614-3622.
Dasari, Nagamalleswararao and Yamijala, Sharma SRKC and Jain, Manish and Dasgupta, Saha T and Moreno, Juana and Jarrell, Mark and Vidhyadhiraja, NS (2016) First-principles investigation of cubic BaRuO3: A Hund's metal. In: PHYSICAL REVIEW B, 94 (8).
Kochat, Vidya and Tiwary, Chandra Sekhar and Biswas, Tathagata and Ramalingam, Gopalakrishnan and Hsieh, Kimberly and Chattopadhyay, Kamanio and Raghavan, Srinivasan and Jain, Manish and Ghosh, Arindam (2016) Magnitude and Origin of Electrical Noise at Individual Grain Boundaries in Graphene. In: NANO LETTERS, 16 (1). pp. 562-567.
Biswas, Tathagata and Jain, Manish (2016) Quasiparticle band structure and optical properties of hexagonal-YMnO3. In: JOURNAL OF APPLIED PHYSICS, 120 (15).
Kuiri, Manabendra and Kumar, Chandan and Chakraborty, Biswanath and Gupta, Satyendra N and Naik, Mit H and Jain, Manish and Sood, AK and Das, Anindya (2015) Probing 2D black phosphorus by quantum capacitance measurements. In: NANOTECHNOLOGY, 26 (48).
Refaely-Abramson, Sivan and Jain, Manish and Sharifzadeh, Sahar and Neaton, Jeffrey B and Kronik, Leeor (2015) Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory. In: PHYSICAL REVIEW B, 92 (8).
Manna, Kaustuv and Bera, AK and Jain, Manish and Elizabeth, Suja and Yusuf, SM and Kumar, Anil PS (2015) Structural-modulation-driven spin canting and reentrant glassy magnetic phase in ferromagnetic Lu2MnNiO6. In: PHYSICAL REVIEW B, 91 (22).
Samanta, Atanu and Jain, Manish and Singh, Abhishek K (2015) Ultra-sensitive pressure dependence of bandgap of rutile-GeO2 revealed by many body perturbation theory. In: JOURNAL OF CHEMICAL PHYSICS, 143 (6).
Malashevich, Andrei and Jain, Manish and Louie, Steven G (2014) First-principles DFT plus GW study of oxygen vacancies in rutile TiO2. In: PHYSICAL REVIEW B, 89 (7).
Jain, Manish and Deslippe, Jack and Samsonidze, Georgy and Cohen, Marvin L and Chelikowsky, James R and Louie, Steven G (2014) Improved quasiparticle wave functions and mean field for G(0)W(0) calculations: Initialization with the COHSEX operator. In: PHYSICAL REVIEW B, 90 (11).
Chaudhary, Aakanksha and Nag, Poshit M and Ravishankar, N and Thomas, Tiju and Jain, Manish and Raghavan, Srinivasan (2014) Synergistic Effect of Mo plus Cu Codoping on the Photocatalytic Behavior of Metastable TiO2 Solid Solutions. In: JOURNAL OF PHYSICAL CHEMISTRY C, 118 (51). pp. 29788-29795.
Refaely-Abramson, Sivan and Sharifzadeh, Sahar and Jain, Manish and Baer, Roi and Neaton, Jeffrey B. and Kronik, Leeor (2013) Gap renormalization of molecular crystals from density-functional theory. In: Physical Review B, 88 (8). 081204_1-081204_5.
Deslippe, Jack and Samsonidze, Georgy and Jain, Manish and Cohen, Marvin L and Louie, Steven G (2013) Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: a modified static remainder approach. In: Physical Review B, 87 (16). 165124_1-165124_6.
