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<h2>Publications</h2><h6 style='color:grey' id="contribution-info"><sup style='color:red'>†</sup> Equal Contribution <a style='color:red'> *</a> Corresponding Author </h6><br>
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<span class="toggletxt">All Papers </span> <input type="checkbox" id="switch" onchange="toggle()"/><label for="switch">Toggle</label> <span class="toggletxt"> Selected Papers </span>
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<b style="color:#4285f4">G</b><b style="color: #ea4336">o</b><b style="color: #fbbd05">o</b><b style="color: #4285f4">g</b><b style="color: #34a853">l</b><b style="color: #ea4336">e</b>
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<div class="col-md-5 col-lg-4 col-xl-3"><img src="assets/images/fig-hcmd.png" style="width: 90%;"></div>
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<h6 style="font-size: 0.9rem;"><br></h6>
<h3>h-CMD: An efficient hybrid fast centroid and quasi-centroid molecular dynamics method for the simulation of vibrational spectra</h3>
<h4 class="text-dark"><strong>D K Limbu</strong>, N London, M O Faruque, M R Momeni<a href='#top' style='color:red' data-toggle="tooltip" data-placement="top" title="Corresponding Author">*</a></h4>
<h5 class="text-left" style="color: rgb(102, 102, 102)"><strong><em>Submitted </em></strong> (2024)</h5>
<button class="btn btn-primary" type="button" style="float: right;color: #ffffff;background: black;border-color: black;margin-right: -1rem;">15</button><a class="btn btn-outline-primary btn-sm" role="button" id="preprint" href="https://arxiv.org/abs/2411.08065">link</a><a class="btn btn-outline-primary btn-sm" role="button" id="preprint" href="https://arxiv.org/pdf/2411.08065" style="margin-left: 1rem;/*visibility: hidden;*/">pdf</a>
</div>
</div>
</div>
</div>
<div class="col-md-12 col-lg-12 col-xl-12 offset-xl-0 unfeatured">
<div class="project-card-no-image umkc" style="border-top-color: #b03208;">
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<div class="col-md-5 col-lg-4 col-xl-3"><img src="assets/images/csp.png" style="width: 90%;"></div>
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<h6 style="font-size: 0.9rem;"><br></h6>
<h3>High-Throughput Screening, Crystal Structure Prediction, and Carrier Mobility Calculations of Organic Molecular Semiconductors as Hole Transport Layer Materials in Perovskite Solar Cells</h3>
<h4 class="text-dark">M O Faruque, S Akter, <strong>D K Limbu</strong>, K V Kilway, Z Peng, M R Momeni<a href='#top' style='color:red' data-toggle="tooltip" data-placement="top" title="Corresponding Author">*</a></h4>
<h5 class="text-left" style="color: #b03208;"><strong><em>Crystal Growth & Design, </em></strong> 24 (21), 8950–8960 (2024)</h5>
<button class="btn btn-primary" type="button" style="float: right;color: #ffffff;background: black;border-color: black;margin-right: -1rem;">14</button><a class="btn btn-outline-primary btn-sm" role="button" id="ACSCGD" href="https://doi.org/10.1021/acs.cgd.4c00965">link</a><a class="btn btn-outline-primary btn-sm" role="button" id="ACSCGD" href="assets/Download/download.html?f=acscsp" style="margin-left: 1rem;/*visibility: hidden;*/">pdf</a>
</div>
</div>
</div>
</div>
<div class="col-md-12 col-lg-12 col-xl-12 offset-xl-0 unfeatured"></div>
<div class="project-card-no-image umkc" style="border-top-color: #b57f1c;">
<div class="row">
<div class="col-md-5 col-lg-4 col-xl-3"><img src="assets/images/dlpoly-logo.png" style="width: 90%;"></div>
<div class="col">
<h6 style="font-size: 0.9rem;"><br></h6>
<h3>DL_POLY Quantum 2.0: A modular general-purpose software for advanced path integral simulations</h3>
<h4 class="text-dark">N London<a href='#top' style='color:red' data-toggle="tooltip" data-placement="top" title="Equal Contribution"><sup>†</sup></a>, <strong>D K Limbu</strong><a href='#top' style='color:red' data-toggle="tooltip" data-placement="top" title="Equal Contribution"><sup>†</sup></a>, M R Momeni<a href='#top' style='color:red' data-toggle="tooltip" data-placement="top" title="Corresponding Author">*</a>, F A Shakib<a href='#top' style='color:red' data-toggle="tooltip" data-placement="top" title="Corresponding Author">*</a></h4>
<h5 class="text-left" style="color: #b57f1c;"><strong><em>Journal of Chemical Physics 160, </em></strong> 132501 (2024)</h5>
<button class="btn btn-primary" type="button" style="float: right;color: #ffffff;background: black;border-color: black;margin-right: -1rem;">13</button><a class="btn btn-outline-primary btn-sm" role="button" id="JCP" href="https://doi.org/10.1063/5.0197822">link</a><a class="btn btn-outline-primary btn-sm" role="button" id="JCP" href="assets/Download/download.html?f=jcpdlpoly" style="margin-left: 1rem;/*visibility: hidden;*/">pdf</a>
</div>
</div>
</div>
</div>
<div class="col-md-12 col-lg-12 col-xl-12 offset-xl-0 unfeatured">
<div class="project-card-no-image njit" style="border-top-color: #0051ba;">
<div class="row">
<div class="col-md-5 col-lg-4 col-xl-3"><img src="assets/images/sharppack.png" style="width: 90%;"></div>
<div class="col">
<h6 style="font-size: 0.9rem;"><br></h6>
<h3>SHARP pack: A modular software for incorporating nuclear quantum effects into non-adiabatic dynamics simulations</h3>
<h4 class="text-dark"> <strong>D K Limbu</strong>, F A Shakib<a href='#top' style='color:red' data-toggle="tooltip" data-placement="top" title="Corresponding Author">*</a></h4>
<h5 class="text-left" style="color: #0051ba;"><strong><em>Software Impacts, </em></strong> 19, 100604 (2024)</h5>
<button class="btn btn-primary" type="button" style="float: right;color: #ffffff;background: black;border-color: black;margin-right: -1rem;">12</button><a class="btn btn-outline-primary btn-sm" role="button" id="SoftImpact" href="https://doi.org/10.1016/j.simpa.2023.100604">link</a><a class="btn btn-outline-primary btn-sm" role="button" id="SoftImpact" href="https://www.softwareimpacts.com/action/showPdf?pii=S2665-9638%2823%2900141-0" style="margin-left: 1rem;/*visibility: hidden;*/">pdf</a>
</div>
</div>
</div>
</div>
<div class="col-md-12 col-lg-12 col-xl-12 offset-xl-0 unfeatured">
<div class="project-card-no-image njit" style="border-top-color: #c50180;">
<div class="row">
<div class="col-md-5 col-lg-4 col-xl-3"><img src="assets/images/zif8.png"style="width: 95%;"></div>
<div class="col">
<h3>Effects of Defects and Presence of Open-Metal Sites on the Structure and <br> Dynamics of Water in Hydrophobic Zeolitic Imidazolate Frameworks</h3>
<h4 class="text-dark">Y Shi, <strong>D K Limbu</strong>, Z Zhang, M R Momeni, F A Shakib<a href='#top' style='color:red' data-toggle="tooltip" data-placement="top" title="Corresponding Author">*</a></h4>
<h5 class="text-left" style="color: #c50180;"><strong><em>Journal of Chemical Information and Modeling,</em></strong> 63 (22), 7097–7106 (2023)</h5>
<button class="btn btn-primary" type="button" style="float: right;background: black;border-color: black;color: #ffffff;margin-right: -1rem;">11</button><a class="btn btn-outline-primary btn-sm" role="button" id="JCIM" href="https://doi.org/10.1021/acs.jcim.3c01077">link</a><a class="btn btn-outline-primary btn-sm" role="button" id="JCIM" href="assets/Download/download.html?f=jcim" style="margin-left: 1rem;/*visibility: hidden;*/">pdf</a>
</div>
</div>
</div>
</div>
<div class="col-md-12 col-lg-12 col-xl-12 offset-xl-0">
<div class="project-card-no-image njit" style="border-top-color: rgb(33,176,141);">
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<div class="col-md-5 col-lg-4 col-xl-3"><img src="assets/images/detailbalance.png"style="width: 90%;"></div>
<div class="col">
<h6 style="font-size: 0.9rem;"><br></h6>
<h3>Real-time dynamics and detailed balance in ring polymer surface hopping: The impact of frustrated hops</h3>
<h4 class="text-dark"> <strong>D K Limbu</strong>, F A Shakib<a href='#top' style='color:red' data-toggle="tooltip" data-placement="top" title="Corresponding Author">*</a></h4>
<h5 class="text-left" style="color: rgb(33,176,141);"><strong><em>The Journal of Physical Chemistry Letters, </em></strong>14 (38), 8658-8666 (2023)</h5>
<button class="btn btn-primary" type="button" style="float: right;background: black;border-color: black;color: #ffffff;margin-right: -1rem;">10</button><a class="btn btn-outline-primary btn-sm" role="button" id="JPCLett" href="https://doi.org/10.1021/acs.jpclett.3c02085">link</a><a class="btn btn-outline-primary btn-sm" role="button" id="JPCLett" href="assets/Download/download.html?f=jpclett" style="margin-left: 1rem;/*visibility: hidden;*/">pdf</a>
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</div>
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<div class="col-md-12 col-lg-12 col-xl-12 offset-xl-0 unfeatured">
<div class="project-card-no-image njit" style="border-top-color: #02cfc3;">
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<div class="col-md-5 col-lg-4 col-xl-3"><img src="assets/images/ec-mof2.png" style="width: 90%;"></div>
<div class="col">
<h6 style="font-size: 0.9rem;"><br></h6>
<h3>In Silico High-Throughput Design and Prediction of Structural and Electronic Properties of Low-Dimensional Metal–Organic Frameworks</h3>
<h4 class="text-dark">Z Zhang, D S Valente, Y Shi, <strong>D K Limbu</strong>, M R Momeni, F A Shakib<a href='#top' style='color:red' data-toggle="tooltip" data-placement="top" title="Corresponding Author">*</a></h4>
<h5 class="text-left" style="color: #02cfc3;"><strong><em>ACS Applied Materials & Interfaces, </em></strong>15 (7), 9494–9507 (2022)</h5>
<button class="btn btn-primary" type="button" style="float: right;background: black;color: #ffffff;border-color: black;margin-right: -1rem;">9</button><a class="btn btn-outline-primary btn-sm" role="button" id="ACSAMatInt" href="https://doi.org/10.1021/acsami.2c22665">link</a><a class="btn btn-outline-primary btn-sm" role="button" id="ACSAMatInt" href="assets/Download/download.html?f=acsami" style="margin-left: 1rem;">pdf</a>
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<div class="project-card-no-image njit" style="border-top-color: rgb(244,185,10);">
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<div class="col-md-5 col-lg-4 col-xl-3"><img src="assets/images/2dmof.png" style="width: 90%;"></div>
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<h3>Water Induced Structural Transformations in Flexible Two-Dimensional Layered Conductive Metal–Organic Frameworks</h3>
<h4 class="text-dark">Y Shi, M R Momeni, Y J Chen, <strong>D K Limbu</strong>, Z Zhang, F A Shakib<a href='#top' style='color:red' data-toggle="tooltip" data-placement="top" title="Corresponding Author">*</a></h4>
<h5 class="text-left" style="color: rgb(244,185,10);"><strong><em>Chemistry of Materials, </em></strong> 34 (17), 7730-7740 (2022)</h5>
<button class="btn btn-primary" type="button" style="float: right;background: black;color: #ffffff;border-color: black;margin-right: -1rem;">8</button><a class="btn btn-outline-primary btn-sm" role="button" id="ChemMat" href="https://doi.org/10.1021/acs.chemmater.2c00989">link</a><a class="btn btn-outline-primary btn-sm" role="button" id="ChemMat" href="assets/Download/download.html?f=acscm" style="margin-left: 1rem;">pdf</a>
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<div class="project-card-no-image usm" style="border-top-color: #0051b9;">
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<div class="col-md-5 col-lg-4 col-xl-3"><img src="assets/images/pssb.png" style="width: 70%;"></div>
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<h3>Ab initio hydrogen dynamics and the morphology of voids in amorphous silicon</h3>
<h4 class="text-dark">P Biswas,<a href='#top' style='color:red' data-toggle="tooltip" data-placement="top" title="Corresponding Author">*</a> <strong>D K Limbu</strong><a href='#top' style='color:red' data-toggle="tooltip" data-placement="top" title="Equal Contribution"><sup>†</sup></a></h4>
<h5 class="text-left" style="color: #0051b9;"><strong><em>physica status solidi (b), </em></strong> 258 (9), 2000494 (2021)</h5>
<button class="btn btn-primary" type="button" style="float: right;background: black;border-color: black;margin-right: -1rem;color: #ffffff;">7</button><a class="btn btn-outline-primary btn-sm" role="button" id="pssb" href=" https://doi.org/10.1002/pssb.202000494">link</a><a class="btn btn-outline-primary btn-sm" role="button" id="pssb" href="assets/Download/download.html?f=pssb" style="margin-left: 1rem;">pdf</a>
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<div class="col-md-5 col-lg-4 col-xl-3"><img src="assets/images/cmc.png" style="width: 90%;"></div>
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<h3>Disorder by design: A data-driven approach to amorphous semiconductors<br> without total-energy functionals</h3>
<h4 class="text-dark"> <strong>D K Limbu</strong>, S R Elliott, R Atta-Fynn, P Biswas<a href='#top' style='color:red' data-toggle="tooltip" data-placement="top" title="Corresponding Author">*</a><br /></h4>
<h5 class="text-left" style="color: rgb(21,152,18);"><strong><em>Scientific Reports, </em></strong> 10, 7742 (2020)</h5>
<button class="btn btn-primary" type="button" style="float: right;background: black;border-color: black;margin-right: -1rem;color: #ffffff;">6</button><a class="btn btn-outline-primary btn-sm" role="button" id="SciRep" href="https://doi.org/10.1038/s41598-020-64327-3">link</a><a class="btn btn-outline-primary btn-sm" role="button" id="SciRep" href="https://doi.org/10.1038/s41598-020-64327-3" style="margin-left: 1rem;">pdf</a>
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<div class="project-card-no-image usm" style="border-top-color: rgb(255,101,80);">
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<div class="col-md-5 col-lg-4 col-xl-3"><img src="assets/images/tmc2.png" style="width: 100%;padding: 5%;"></div>
<div class="col">
<h3>Ab initio density-functional studies of 13-atom Cu and Ag clusters</h3>
<h4 class="text-dark"> <strong>D K Limbu</strong>, M U Madueke, R Atta-Fynn, D A Drabold, P Biswas<a href='#top' style='color:red' data-toggle="tooltip" data-placement="top" title="Corresponding Author">*</a><br /></h4>
<h5 class="text-left" style="color: rgb(255,101,80);"><strong><em>Journal of Physics: Conference Series,</em></strong> 1252 (1), 012009 (2019)<br></h5>
<button class="btn btn-primary" type="button" style="float: right;background: black;margin-right: -1rem;color: #ffffff;border-color: black;">5</button><a class="btn btn-outline-primary btn-sm" role="button" id="JPhyCS" href="https://doi.org/10.1088/1742-6596/1252/1/012009">link</a><a class="btn btn-outline-primary btn-sm" role="button" id="JPhyCS" href="https://iopscience.iop.org/article/10.1088/1742-6596/1252/1/012009/pdf" style="margin-left: 1rem;">pdf</a>
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<div class="col-md-5 col-lg-4 col-xl-3"><img src="assets/images/india-mrs.png" style="width: 100%;padding: 5%;"></div>
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<h3>Atomistic simulation of nearly defect-free models of amorphous silicon:<br> An information-based approach</h3>
<h4 class="text-dark"> <strong>D K Limbu</strong>,<a href='#top' style='color:red' data-toggle="tooltip" data-placement="top" title="Corresponding Author">*</a> R Atta-Fynn, P Biswas<br /></h4>
<h5 class="text-left" style="color: #18a5ae;"><strong><em>MRS Advances, </em></strong> 4 (2), 87-93 (2019)<br></h5>
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<h3>Information-driven inverse approach to disordered solids: Applications to <br> amorphous silicon</h3>
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<h5 class="text-left" style="color: rgb(199, 28, 6);"><strong><em>Physical Review Materials, </em></strong> 2 (11), 115602 (2018)<br></h5>
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<h3>Structural properties of transition-metal clusters via force-biased <br> Monte Carlo and ab initio calculations: A comparative study</h3>
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<h5 class="text-left" style="color: #00cbf8;"><strong><em>Physical Review B,</em></strong> 96 (17), 174208 (2017)<br></h5>
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<h4 class="text-dark"> <strong>D K Limbu</strong>, P Biswas<a href='#top' style='color:red' data-toggle="tooltip" data-placement="top" title="Corresponding Author">*</a><br /></h4>
<h5 class="text-left" style="color: rgb(255,101,80);"><strong><em>Journal of Physics: Conference Series,</em></strong> 921 (1), 012010 (2017)<br></h5>
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