Publications

Bhaskar Ghawri, Phanibhusan S Mahapatra, Manjari Garg, Shinjan Mandal, Saisab Bhowmik, Aditya Jayaraman, Radhika Soni, Kenji Watanabe, Takashi Taniguchi, H R Krishnamurthy, Manish Jain, Sumilan Banerjee, U Chandni, Arindam Ghosh

Nature Communications 13, 1–7 (2022).

March, 2022

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Moiré induced topology and flat bands in twisted bilayer WSe$_2$: A first-principles study

Sudipta Kundu, Mit H. Naik, H. R. Krishnamurthy, Manish Jain

Physical Review B 105, L081108 (2022).

February, 2022

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Twister: Construction and structural relaxation of commensurate moiré superlattices

Saismit Naik, Mit H. Naik, Indrajit Maity, Manish Jain

Computer Physics Communications 271, 108184 (2022).

February, 2022

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2021

Anomalous electrical transport in orientationally controlled trinary hybrids of graphene and twisted bilayer molybdenum disulphide

Shaili Sett, Sudipta Kundu, Saloni Kakkar, Navkiranjot Kaur Gill, Manish Jain, Arindam Ghosh

Bulletin of Materials Science 44, 1–7 (2021).

November, 2021

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Spontaneous Time-Reversal Symmetry Breaking at Individual Grain Boundaries in Graphene

Kimberly Hsieh, Vidya Kochat, Tathagata Biswas, Chandra Sekhar Tiwary, Abhishek Mishra, Gopalakrishnan Ramalingam, Aditya Jayaraman, Kamanio Chattopadhyay, Srinivasan Raghavan, Manish Jain, Arindam Ghosh

Physical Review Letters 126, 206803 (2021).

May, 2021

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Fine-tuning the DNA conductance by intercalation of drug molecules

Abhishek Aggarwal, Anil Kumar Sahoo, Saientan Bag, Veerabhadrarao Kaliginedi, Manish Jain, Prabal K. Maiti

Physical Review E 103, 032411 (2021).

March, 2021

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Population analysis with Wannier orbitals

Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee, Manish Jain

The Journal of Chemical Physics 154, 104111 (2021).

March, 2021

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Reconstruction of moiré lattices in twisted transition metal dichalcogenide bilayers

Indrajit Maity, Prabal K. Maiti, H. R. Krishnamurthy, Manish Jain

Physical Review B 103, L121102 (2021).

March, 2021

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Oxygen vacancy induced electronic structure modification of KTaO$_3$

Shashank Kumar Ojha, Sanat Kumar Gogoi, Prithwijit Mandal, S. D. Kaushik, J. W. Freeland, M. Jain, S. Middey

Physical Review B 103, 085120 (2021).

February, 2021

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2020

Misorientation-Controlled Cross-Plane Thermoelectricity in Twisted Bilayer Graphene

Phanibhusan S. Mahapatra, Bhaskar Ghawri, Manjari Garg, Shinjan Mandal, K. Watanabe, T. Taniguchi, Manish Jain, Subroto Mukerjee, Arindam Ghosh

Physical Review Letters 125, 226802 (2020).

November, 2020

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First-principles theoretical analysis and electron energy loss spectroscopy of vacancy defects in bulk and nonpolar ($10\overline{1}0$) surface of GaN

Sanjay Nayak, Mit H. Naik, Manish Jain, Umesh V. Waghmare, Sonnada M. Shivaprasad

Journal of Vacuum Science & Technology A 38, 063205 (2020).

September, 2020

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Multiscale modelling reveals higher charge transport efficiencies of DNA relative to RNA independent of mechanism

Abhishek Aggarwal, Saientan Bag, Ravindra Venkatramani, Manish Jain, Prabal K. Maiti

Nanoscale 12, 18750-18760 (2020).

August, 2020

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Origin and evolution of ultraflat bands in twisted bilayer transition metal dichalcogenides: Realization of triangular quantum dots

Mit H. Naik, Sudipta Kundu, Indrajit Maity, Manish Jain

Physical Review B 102, 075413 (2020).

August, 2020

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Anisotropic Charge Transport in Nanoscale DNA Wire

Saientan Bag, Tathagata Biswas, Manish Jain, Prabal K. Maiti

The Journal of Physical Chemistry C 124, 16763-16772 (2020).

July, 2020

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Anharmonicity in Raman-active phonon modes in atomically thin MoS$_2$

Suman Sarkar, Indrajit Maity, H. L. Pradeepa, Goutham Nayak, Laetitia Marty, Julien Renard, Johann Coraux, Nedjma Bendiab, Vincent Bouchiat, Sarthak Das, Kausik Majumdar, Manish Jain, Aveek Bid

Physical Review B 101, 205302 (2020).

May, 2020

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Native point defects in mono and bilayer phosphorene

Sudipta Kundu, Mit H. Naik, Manish Jain

Physical Review Materials 4, 054004 (2020).

May, 2020

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Oxygen Vacancy-Induced Topological Hall Effect in a Nonmagnetic Band Insulator

Shashank Kumar Ojha, Sanat Kumar Gogoi, Manju Mishra Patidar, Ranjan Kumar Patel, Prithwijit Mandal, Siddharth Kumar, Radhakrishnan Venkatesh, Vedachalaiyer Ganesan, Manish Jain, Srimanta Middey

Advanced Quantum Technologies 3, 2000021 (2020).

May, 2020

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Evolution of high-frequency Raman modes and their doping dependence in twisted bilayer MoS$_2$

Rahul Debnath, Indrajit Maity, Rabindra Biswas, Varun Raghunathan, Manish Jain, Arindam Ghosh

Nanoscale 12, 17272-17280 (2020).

April, 2020

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Phonons in twisted transition-metal dichalcogenide bilayers: Ultrasoft phasons and a transition from a superlubric to a pinned phase

Indrajit Maity, Mit H. Naik, Prabal K. Maiti, H. R. Krishnamurthy, Manish Jain

Physical Review Research 2, 013335 (2020).

March, 2020

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2019

Large intrinsic magnetization in the epitaxial BiFeO$_3$/NdGaO$_3$ system

Anomitra Sil, Devendra Singh Negi, Mit H. Naik, Manish Jain, Ranjan Datta, Rajeev Ranjan, P. S. Anil Kumar

Europhysics Letters 126, 57003 (2019).

July, 2019

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Thermodynamically stable octahedral MoS$_2$ in van der Waals hetero-bilayers

Tanweer Ahmed, Mit H Naik, Simran Kumari, Smriti P Suman, Rahul Debnath, Sudipta Dutta, Umesh V Waghmare, Manish Jain, Arindam Ghosh

2D Materials 6, 041002 (2019).

July, 2019

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Electrical and optical properties of low-bandgap oxide Zn$_2$Mo$_3$O$_8$ for optoelectronic applications

Pramod Ravindra, Madhusmita Baral, Tathagata Biswas, Mangala Nand, S. N. Jha, Eashwer Athresh, Rajeev Ranjan, Manish Jain, Tapas Ganguli, Sushobhan Avasthi

Thin Solid Films 677, 95 (2019).

May, 2019

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Electronic structure and optical properties of F-centers in $α$-alumina

Tathagata Biswas, Manish Jain

Physical Review B 99, 144102 (2019).

April, 2019

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Polarization discontinuity driven two dimensional electron gas at A$_2$Mo$_3$O$_8$/B$_2$Mo$_3$O$_8$ (A, B: Zn, Mg, Cd) interfaces

Tathagata Biswas, Manish Jain

Journal of Applied Physics 125, 145303 (2019).

April, 2019

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Kolmogorov-Crespi Potential for Multilayer Transition Metal Dichalcogenides: Capturing Structural Transformations in Moiré Superlattices

Mit H. Naik, Indrajit Maity, Prabal K. Maiti, Manish Jain

The Journal of Physical Chemistry C 123, 9770 (2019).

March, 2019

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Reversible Engineering of Grain Boundary Defects in Graphene

Krishna Balasubramanian, Tathagatha Biswas, Priyadarshini Ghosh, Swathi Suran, Rohan Mishra, Ritesh Sachan, Manoj Varma, Manish Jain, Rudra Pratap, Srinivasan Raghavan

Nature Communications 10, 1090 (2019).

March, 2019

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Spin Density Encodes Intramolecular Singlet Exciton Fission in Pentacene Dimers

K C Krishnapriya, Palas Roy, Boregowda Puttaraju, Ulrike Salzner, Andrew J Musser, Manish Jain, Jyotishman Dasgupta, Satish Patil

Nature Communications 10, 33 (2019).

January, 2019

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2018

PASTA: Python Algorithms for Searching Transition stAtes

Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee, Manish Jain

Computer Physics Communications 233, 261 - 268 (2018).

December, 2018

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Ultraflatbands and Shear Solitons in Moiré Patterns of Twisted Bilayer Transition Metal Dichalcogenides

Mit H. Naik, Manish Jain

Physical Review Letters 121, 266401 (2018).

December, 2018

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Electronic and Thermoelectric properties of Zn and Se double substituted tetrahedrite

Sahil Tippireddy, Raju Chetty, Krushna Kumari Raut, Mit H. Naik, Prashanta K. Mukharjee, Manish Jain, R. Nath, Krzysztof Wojciechowski, Ramesh Chandra Mallik

Physical Chemistry Chemical Physics 20, 28667–28677 (2018).

October, 2018

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Efficient hybrid and screened hybrid density functional calculations of carbon and silicon nanostructures electronic properties

D. Gabay, X. Wang, V. Lomakin, A. Boag, M. Jain, A. Natan

in 2018 International Conference on Electromagnetics in Advanced Applications (ICEAA), 210-212 (2018).

September, 2018

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Substrate screening effects on the quasiparticle band gap and defect charge transition levels in MoS$_2$

Mit H. Naik, Manish Jain

Physical Review Materials 2, 084002 (2018).

August, 2018

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Opening of large band gaps in metallic carbon nanotubes by mannose-functionalized dendrimers: experiments and theory

K. S. Vasu, Debabrata Pramanik, Sudipta Kundu, Sridevi S., N. Jayaraman, Manish Jain, Prabal K. Maiti, A. K. Sood

Journal of Materials Chemistry C 6, 6483 - 6488 (2018).

June, 2018

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CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations

Mit H. Naik, Manish Jain

Computer Physics Communications 226, 114 - 126 (2018).

May, 2018

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Electronic and Thermoelectric Properties of Transition Metal Substituted Tetrahedrites

Sahil Tippireddy, Raju Chetty, Mit H. Naik, Manish Jain, Kamanio Chattopadhyay, Ramesh Chandra Mallik

The Journal of Physical Chemistry C 122, 8735-8749 (2018).

April, 2018

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Temperature-dependent layer breathing modes in two-dimensional materials

Indrajit Maity, Prabal K. Maiti, Manish Jain

Physical Review B 97, 161406(R) (2018).

April, 2018

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2017

Size dependent electronic properties of silicon quantum dots -- An analysis with hybrid, screened hybrid and local density functional theory

Dor Gabay, Xueyang Wang, Vitaly Lomakin, Amir Boag, Manish Jain, Amir Natan

Computer Physics Communications 221, 95–101 (2017).

December, 2017

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Optical Properties of Zn$_2$Mo$_3$O$_8$: Combination of Theoretical and Experimental Study

Tathagata Biswas, Pramod Ravindra, Eashwer Athresh, Rajeev Ranjan, Sushobhan Avasthi, Manish Jain

The Journal of Physical Chemistry C 121, 24766-24773 (2017).

October, 2017

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Origin of the thermal expansion anomaly in layered Bi$_2$X$_3$ topological insulators: Ultrafast time-resolved pump-probe experiments and theory

Gyan Prakash, Koushik Pal, Manish Jain, U. V. Waghmare, A. K. Sood

Physical Review B 96, 075109 (2017).

August, 2017

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Density functional theory of the fractional quantum Hall effect

Jianyun Zhao, Manisha Thakurathi, Manish Jain, Diptiman Sen, JK Jain

Physical Review Letters 118, 196802 (2017).

May, 2017

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Origin of layer dependence in band structures of two-dimensional materials

Mit H. Naik, Manish Jain

Physical Review B 95, 165125 (2017).

April, 2017

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Quantized edge modes in atomic-scale point contacts in graphene

Amogh Kinikar, T Phanindra Sai, Semonti Bhattacharyya, Adhip Agarwala, Tathagata Biswas, Sanjoy K Sarker, HR Krishnamurthy, Manish Jain, Vijay B Shenoy, Arindam Ghosh

Nature Nanotechnology 12, 564–568 (2017).

April, 2017

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2016

Magnitude and Origin of Electrical Noise at Individual Grain Boundaries in Graphene

Vidya Kochat, Chandra Sekhar Tiwary, Tathagata Biswas, Gopalakrishnan Ramalingam, Kimberly Hsieh, Kamanio Chattopadhyay, Srinivasan Raghavan, Manish Jain, Arindam Ghosh

Nano Letters 16, 562-567 (2016).

December, 2016

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Quasiparticle band structure and optical properties of hexagonal-YMnO$_3$

Tathagata Biswas, Manish Jain

Journal of Applied Physics 120, 155102 (2016).

October, 2016

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Charge Transport in Dendrimer Melts Using Multiscale Modeling Simulation

Saientan Bag, Manish Jain, Prabal K. Maiti

The Journal of Physical Chemistry B 120, 9142-9151 (2016).

August, 2016

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First-principles investigation of cubic BaRuO$_3$: A Hund's metal

Nagamalleswararao Dasari, S. R. K. C. Sharma Yamijala, Manish Jain, T. Saha Dasgupta, Juana Moreno, Mark Jarrell, N. S. Vidhyadhiraja

Physical Review B 94, 085143 (2016).

August, 2016

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Efficient Computation of the Hartree-Fock Exchange in Real-Space with Projection Operators

Nicholas M. Boffi, Manish Jain, Amir Natan

Journal of Chemical Theory and Computation 12, 3614-3622 (2016).

July, 2016

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Viscoelastic phononic crystal

Ali Berker, Manish Jain, Mark D Purgett, Sanat Mohanty, Pierre A Deymier, Bassam Merheb

US Patent 9,324,312 (26/04/2016).

April, 2016

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Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets

Nicholas M. Boffi, Manish Jain, Amir Natan

The Journal of Chemical Physics 144, 084104 (2016).

February, 2016

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2015

Probing 2D black phosphorus by quantum capacitance measurements

Manabendra Kuiri, Chandan Kumar, Biswanath Chakraborty, Satyendra N. Gupta, Mit H. Naik, Manish Jain, A. K. Sood, Anindya Das

Nanotechnology 26, 485704 (2015).

November, 2015

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Thermoelectric properties of Co substituted synthetic tetrahedrite

R. Chetty, A. Bali, M. H. Naik, G. Rogl, P. Rogl, M. Jain, S. Suwas, R. C. Mallik

Acta Materialia 100, 266 - 274 (2015).

November, 2015

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Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory

Sivan Refaely-Abramson, Manish Jain, Sahar Sharifzadeh, Jeffrey B. Neaton, Leeor Kronik

Physical Review B 92, 081204(R) (2015).

August, 2015

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Ultra-sensitive pressure dependence of bandgap of rutile-GeO$_2$ revealed by many body perturbation theory

Atanu Samanta, Manish Jain, Abhishek K. Singh

The Journal of Chemical Physics 143, 064703 (2015).

August, 2015

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Structural-modulation-driven spin canting and reentrant glassy magnetic phase in ferromagnetic Lu$_2$MnNiO$_6$

Kaustuv Manna, A. K. Bera, Manish Jain, Suja Elizabeth, S. M. Yusuf, P. S. Anil Kumar

Physical Review B 91, 224420 (2015).

June, 2015

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2014

Synergistic Effect of Mo + Cu Codoping on the Photocatalytic Behavior of Metastable TiO$_2$ Solid Solutions

Aakanksha Chaudhary, M. Poshit Nag, N. Ravishankar, Tiju Thomas, Manish Jain, Srinivasan Raghavan

The Journal of Physical Chemistry C 118, 29788 (2014).

November, 2014

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Improved quasiparticle wave functions and mean field for G$_0$W$_0$ calculations: Initialization with the COHSEX operator

Manish Jain, Jack Deslippe, Georgy Samsonidze, Marvin L. Cohen, James R. Chelikowsky, Steven G. Louie

Physical Review B 90, 115148 (2014).

September, 2014

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Microscopic origin of low frequency noise in MoS$_2$ field-effect transistors

Subhamoy Ghatak, Sumanta Mukherjee, Manish Jain, D. D. Sarma, Arindam Ghosh

APL Materials 2, 092515 (2014).

September, 2014

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First-principles DFT+GW study of oxygen vacancies in rutile TiO$_2$

Andrei Malashevich, Manish Jain, Steven G. Louie

Physical Review B 89, 075205 (2014).

February, 2014

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2013

Gap renormalization of molecular crystals from density-functional theory

Sivan Refaely-Abramson, Sahar Sharifzadeh, Manish Jain, Roi Baer, Jeffrey B. Neaton, Leeor Kronik

Physical Review B 88, 081204(R) (2013).

August, 2013

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Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: A modified static remainder approach

Jack Deslippe, Georgy Samsonidze, Manish Jain, Marvin L. Cohen, Steven G. Louie

Physical Review B 87, 165124 (2013).

April, 2013

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2012

First-Principles Calculations of Quasiparticle Excitations of Open-Shell Condensed Matter Systems

Johannes Lischner, Jack Deslippe, Manish Jain, Steven G. Louie

Physical Review Letters 109, 036406 (2012).

July, 2012

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Mechanism for optical initialization of spin in NV$^-$ center in diamond

SangKook Choi, Manish Jain, Steven G. Louie

Physical Review B 86, 041202(R) (2012).

July, 2012

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BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L. Cohen, Steven G. Louie

Computer Physics Communications 183, 1269 (2012).

June, 2012

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Sound barrier for audible acoustic frequency management

Ali Berker, Richard W Greger, Manish Jain, Marie Alsohyna Ep Lesuffleur, Sanat Mohanty

US Patent 8,132,643 (13/03/2012).

March, 2012

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2011

Quasiparticle Excitations and Charge Transition Levels of Oxygen Vacancies in Hafnia

Manish Jain, James R. Chelikowsky, Steven G. Louie

Physical Review Letters 107, 216803 (2011).

November, 2011

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Reliability of Hybrid Functionals in Predicting Band Gaps

Manish Jain, James R. Chelikowsky, Steven G. Louie

Physical Review Letters 107, 216806 (2011).

November, 2011

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Simple Approximate Physical Orbitals for GW Quasiparticle Calculations

Georgy Samsonidze, Manish Jain, Jack Deslippe, Marvin L. Cohen, Steven G. Louie

Physical Review Letters 107, 186404 (2011).

October, 2011

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2010

Infrared light reflecting film

Raghunath Padiyath, Marc D Radcliffe, Cristina U Thomas, Charles A Marttila, Manish Jain, Michael F Weber, Feng Bai

US Patent 7,652,736 (26/01/2010).

January, 2010

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Time-dependent density functional theory calculations for the Stokes shift in hydrogenated silicon clusters

Marie Lopez del Puerto, Manish Jain, James R. Chelikowsky

Physical Review B 81, 035309 (2010).

January, 2010

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2009

Application of time-dependent density-functional theory to molecules and nanostructures

Igor Vasiliev, Marie Lopez del Puerto, Manish Jain, Alejandro Lugo-Solis, James R. Chelikowsky

Journal of Molecular Structure: THEOCHEM 914, 115 - 129 (2009).

November, 2009

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Viscoelastic effect on acoustic band gaps in polymer-fluid composites

B. Merheb, P. A. Deymier, K. Muralidharan, J. Bucay, M. Jain, M. Aloshyna-Lesuffleur, R. W. Greger, S. Mohanty, A. Berker

Modelling and Simulation in Materials Science and Engineering 17, 075013 (2009).

September, 2009

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2008

Elastic and viscoelastic effects in rubber/air acoustic band gap structures: A theoretical and experimental study

B. Merheb, P. A. Deymier, M. Jain, M. Aloshyna-Lesuffleur, S. Mohanty, A. Berker, R. W. Greger

Journal of Applied Physics 104, 064913 (2008).

September, 2008

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Structure of Iron-Containing Nitrogenated Carbon

Manish Jain

The Journal of Physical Chemistry C 112, 9777-9782 (2008).

June, 2008

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2007

Efficient first-principles calculations of the electronic structure of periodic systems

M. M. G. Alemany, Manish Jain, Murilo L. Tiago, Yunkai Zhou, Yousef Saad, James R. Chelikowsky

Computer Physics Communications 177, 339 - 347 (2007).

August, 2007

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2006

PARSEC -- the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures

Leeor Kronik, Adi Makmal, Murilo L. Tiago, M. M. G. Alemany, Manish Jain, Xiangyang Huang, Yousef Saad, James R. Chelikowsky

Physica Status Solidi (b) 243, 1063-1079 (2006).

April, 2006

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In Search for Structure of Active Site in Iron-Based Oxygen Reduction Electrocatalysts

Manish Jain, Shih-hung Chou, Allen Siedle

The Journal of Physical Chemistry B 110, 4179-4185 (2006).

March, 2006

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Vacuum Deposited Non-precious Metal Catalysts for PEM Fuel Cells

David G. O'Neill, Radoslav Atanasoski, Alison K. Schmoeckel, George D. Vernstrom, Dennis P. O'Brien, Manish Jain, Thomas E. Wood

Material Matters 1, 17 (2006).

January, 2006

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2005

Materials Modeling

Sanat Mohanty, Gregg Caldwell, Manish Jain, Cristina U. Thomas

in Encyclopedia of Chemical Processing, edited by S. Lee and C. W. LaPierre, (Dekker), 1551-1560 (2005).

January, 2005

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2004

Electronic structure and spin polarization of MnGaP

Leeor Kronik, Manish Jain, James R. Chelikowsky

Applied Physics Letters 85, 2014-2016 (2004).

September, 2004

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Real-space pseudopotential method for computing the electronic properties of periodic systems

M. M. G. Alemany, Manish Jain, Leeor Kronik, James R. Chelikowsky

Physical Review B 69, 075101 (2004).

February, 2004

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2003

Parallel implementation of time-dependent density functional theory

W. Russell Burdick, Yousef Saad, Leeor Kronik, Igor Vasiliev, Manish Jain, James R. Chelikowsky

Computer Physics Communications 156, 22 - 42 (2003).

December, 2003

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Formation of intermetallic compounds in the Ni-Al-Si ternary system

M. Jain, S. P. Gupta

Materials Characterization 51, 243 - 257 (2003).

November, 2003

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Optical Conductivity of Liquid Semiconductors

James R. Chelikowsky, Manish Jain, Jeffery J. Derby

in Computational Modeling and Simulation of Materials (Proceedings of the 10th CIMTEC World Ceramic Congress and Forum on New Materials), edited by P. Vincenzini and A. D. Espositi (Techna Group Srl.), vol. 36, 3 (2003).

January, 2003

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Simulating Semiconductor Liquids with Ab Initio Pseudopotentials and Quantum Forces

J. R. Chelikowsky, M. Jain, J. J. Derby

in Computer Simulation Studies in Condensed-Matter Physics XV, Springer Proceedings in Physics, edited by David P. Landau, Steven P. Lewis and Heinz-Bernd Schüttler, (Springer Berlin Heidelberg), vol. 90, 149-162 (2003).

January, 2003

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