Search Results - "Gupta, Ankur K"

Equivariant Neural Networks Utilizing Molecular Clusters for Accurate Molecular Crystal Lattice Energy Predictions by Gupta, Ankur K., Stulajter, Miko M., Shaidu, Yusuf, Neaton, Jeffrey B., de Jong, Wibe A.

“…Equivariant neural networks have emerged as prominent models in advancing the construction of interatomic potentials due to their remarkable data efficiency…”
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Vibrational Analysis of Constrained Molecular Systems by Gupta, Ankur K., Raghavachari, Krishnan

“…Vibrational spectroscopy, including infrared (IR), Raman spectroscopy, and vibrational circular dichroism, is instrumental in determining the structure and…”
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Toward Post-Hartree–Fock Accuracy for Protein–Ligand Affinities Using the Molecules-in-Molecules Fragmentation-Based Method by Gupta, Ankur K., Maier, Sarah, Thapa, Bishnu, Raghavachari, Krishnan

“…The complexity and size of large molecular systems, such as protein–ligand complexes, pose computational challenges for accurate post-Hartree–Fock…”
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Interaction–Deletion: A Composite Energy Method for the Optimization of Molecular Systems Selectively Removing Specific Nonbonded Interactions by Gupta, Ankur K, Gamoke, Benjamin C, Raghavachari, Krishnan

“…The complex interactions between different portions of a large molecule can be challenging to analyze through traditional electronic structure calculations…”
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Mo Insertion into the H2 Bond in MoxSy- + H2 Reactions by Gupta, Ankur K, Topolski, Josey E, Nickson, Kathleen A, Jarrold, Caroline Chick, Raghavachari, Krishnan

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Mo Insertion into the H 2 Bond in Mo x S y - + H 2 Reactions by Gupta, Ankur K, Topolski, Josey E, Nickson, Kathleen A, Jarrold, Caroline Chick, Raghavachari, Krishnan

“…A combined experimental and computational study of H reactions with small Mo S clusters ranging from subsulfide ( ∼ ) to hypersulfide ( > 2 ) is presented…”
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14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon by Jablonka, Kevin Maik, Ai, Qianxiang, Al-Feghali, Alexander, Badhwar, Shruti, Bocarsly, Joshua D, Bran, Andres M, Bringuier, Stefan, Brinson, L. Catherine, Choudhary, Kamal, Circi, Defne, Cox, Sam, de Jong, Wibe A, Evans, Matthew L, Gastellu, Nicolas, Genzling, Jerome, Gil, María Victoria, Gupta, Ankur K, Hong, Zhi, Imran, Alishba, Kruschwitz, Sabine, Labarre, Anne, Lála, Jakub, Liu, Tao, Ma, Steven, Majumdar, Sauradeep, Merz, Garrett W, Moitessier, Nicolas, Moubarak, Elias, Mouriño, Beatriz, Pelkie, Brenden, Pieler, Michael, Ramos, Mayk Caldas, Rankovi, Bojana, Rodriques, Samuel G, Sanders, Jacob N, Schwaller, Philippe, Schwarting, Marcus, Shi, Jiale, Smit, Berend, Smith, Ben E, Van Herck, Joren, Völker, Christoph, Ward, Logan, Warren, Sean, Weiser, Benjamin, Zhang, Sylvester, Zhang, Xiaoqi, Zia, Ghezal Ahmad, Scourtas, Aristana, Schmidt, K. J, Foster, Ian, White, Andrew D, Blaiszik, Ben

“…Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and…”
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Henry’s constants of methanol in aqueous systems containing salts by Teja, Amyn S., Gupta, Ankur K., Bullock, Kerry, Chai, Xin-Sheng, Zhu, Junyong

“…Knowledge of the partitioning behavior of methanol in aqueous solutions is essential for estimating VOC emissions from pulp and paper mills. In this work, we…”
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Hydrogen evolution from water reactions with molybdenum sulfide cluster anions by Topolski, Josey E., Gupta, Ankur K., Nickson, Kathleen A., Raghavachari, Krishnan, Jarrold, Caroline Chick

“…[Display omitted] •MoxSy-+H2O reactions have slower rates than MoxOz-+H2O reactions.•Mo2Sy- clusters have a higher barrier to form the hydroxide-thiol…”
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Effect of Various Incremental Conductance MPPT Methods on the Charging of Battery Load Feed by Solar Panel by Gupta, Ankur Kumar, Pachauri, Rupendra Kumar, Maity, Tanmoy, Chauhan, Yogesh K., Mahela, Om Prakash, Khan, Baseem, Gupta, Pankaj Kumar

“…The presented work in this paper deals with various step sizes used in incremental conductance (INC) related to the maximum power point tracking (MPPT)…”
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Mo Insertion into the H2 Bond in Mo x S y – + H2 Reactions by Gupta, Ankur K, Topolski, Josey E, Nickson, Kathleen A, Jarrold, Caroline Chick, Raghavachari, Krishnan

“…A combined experimental and computational study of H2 reactions with small 98Mo x S y – clusters ranging from subsulfide (x ∼ y) to hypersulfide (y > 2x) is…”
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14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon by Jablonka, Kevin Maik, Ai, Qianxiang, Al-Feghali, Alexander, Badhwar, Shruti, Bocarsly, Joshua D, Bran, Andres M, Bringuier, Stefan, Brinson, L. Catherine, Choudhary, Kamal, Circi, Defne, Cox, Sam, de Jong, Wibe A, Evans, Matthew L, Gastellu, Nicolas, Genzling, Jerome, Gil, María Victoria, Gupta, Ankur K, Hong, Zhi, Imran, Alishba, Kruschwitz, Sabine, Labarre, Anne, Lála, Jakub, Liu, Tao, Ma, Steven, Majumdar, Sauradeep, Merz, Garrett W, Moitessier, Nicolas, Moubarak, Elias, Mouriño, Beatriz, Pelkie, Brenden, Pieler, Michael, Ramos, Mayk Caldas, Ranković, Bojana, Rodriques, Samuel G, Sanders, Jacob N, Schwaller, Philippe, Schwarting, Marcus, Shi, Jiale, Smit, Berend, Smith, Ben E, Van Herck, Joren, Völker, Christoph, Ward, Logan, Warren, Sean, Weiser, Benjamin, Zhang, Sylvester, Zhang, Xiaoqi, Zia, Ghezal Ahmad, Scourtas, Aristana, Schmidt, KJ, Foster, Ian, White, Andrew D, Blaiszik, Ben

“…Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and…”
Get full text