Search Results - "Dandu, Naveen K."

Performance of Density Functional Theory for Predicting Methane-to-Methanol Conversion by a Tri-Copper Complex by Dandu, Naveen K, Reed, Janel A, Odoh, Samuel O

“…Efficient, low-temperature, and catalytic methane-to-methanol conversion (MMC) is of great interest, as methanol can be used as a liquid fuel and is a…”
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Atomically precise control of rotational dynamics in charged rare-earth complexes on a metal surface by Ajayi, Tolulope Michael, Singh, Vijay, Latt, Kyaw Zin, Sarkar, Sanjoy, Cheng, Xinyue, Premarathna, Sineth, Dandu, Naveen K., Wang, Shaoze, Movahedifar, Fahimeh, Wieghold, Sarah, Shirato, Nozomi, Rose, Volker, Curtiss, Larry A., Ngo, Anh T., Masson, Eric, Hla, Saw Wai

“…Complexes containing rare-earth ions attract great attention for their technological applications ranging from spintronic devices to quantum information…”
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2D Ionic Liquid‐Like State of Charged Rare‐Earth Clusters on a Metal Surface by Trainer, Daniel, Lee, Alex Taekyung, Sarkar, Sanjoy, Singh, Vijay, Cheng, Xinyue, Dandu, Naveen K., Latt, Kyaw Zin, Wang, Shaoze, Ajayi, Tolulope Michael, Premarathna, Sineth, Facemyer, David, Curtiss, Larry A., Ulloa, Sergio E., Ngo, Anh T., Masson, Eric, Hla, Saw Wai

“…Rare‐earth complexes are vital for separation chemistry and useful in many advanced applications including emission and energy upconversion. Here, 2D…”
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Nitrogen Reduction by Multimetallic trans-Uranium Actinide Complexes: A Theoretical Comparison of Np and Pu to U by Panthi, Dipak, Adeyiga, Olajumoke, Dandu, Naveen K, Odoh, Samuel O

“…There is recent interest in organometallic complexes of the trans-uranium elements. However, preparation and characterization of such complexes are hampered by…”
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Characterization of just one atom using synchrotron X-rays by Ajayi, Tolulope M., Shirato, Nozomi, Rojas, Tomas, Wieghold, Sarah, Cheng, Xinyue, Latt, Kyaw Zin, Trainer, Daniel J., Dandu, Naveen K., Li, Yiming, Premarathna, Sineth, Sarkar, Sanjoy, Rosenmann, Daniel, Liu, Yuzi, Kyritsakas, Nathalie, Wang, Shaoze, Masson, Eric, Rose, Volker, Li, Xiaopeng, Ngo, Anh T., Hla, Saw-Wai

“…Since the discovery of X-rays by Roentgen in 1895, its use has been ubiquitous, from medical and environmental applications to materials sciences 1 – 5 . X-ray…”
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Improving the Accuracy of Composite Methods: A G4MP2 Method with G4-like Accuracy and Implications for Machine Learning by Dandu, Naveen K., Assary, Rajeev S., Redfern, Paul C., Ward, Logan, Foster, Ian, Curtiss, Larry A.

“…G4MP2 theory has proven to be a reliable and accurate quantum chemical composite method for the calculation of molecular energies using an approximation based…”
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Accurate Prediction of Adiabatic Ionization Potentials of Organic Molecules using Quantum Chemistry Assisted Machine Learning by Dandu, Naveen K., Ward, Logan, Assary, Rajeev S., Redfern, Paul C., Curtiss, Larry A.

“…In previous work (Dandu et al., J. Phys. Chem. A, 2022, 126, 4528–4536), we were successful in predicting accurate atomization energies of organic molecules…”
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Single-phase local-high-concentration solid polymer electrolytes for lithium-metal batteries by Zhang, Weiran, Koverga, Volodymyr, Liu, Sufu, Zhou, Jigang, Wang, Jian, Bai, Panxing, Tan, Sha, Dandu, Naveen K., Wang, Zeyi, Chen, Fu, Xia, Jiale, Wan, Hongli, Zhang, Xiyue, Yang, Haochen, Lucht, Brett L., Li, Ai-Min, Yang, Xiao-Qing, Hu, Enyuan, Raghavan, Srinivasa R., Ngo, Anh T., Wang, Chunsheng

“…Solid polymers are promising electrolytes for Li-metal batteries, but they have limitations: they cannot simultaneously achieve high ionic conductivity, good…”
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Thickness-Controlled Quasi-Two-Dimensional Colloidal PbSe Nanoplatelets by Koh, Weon-kyu, Dandu, Naveen K, Fidler, Andrew F, Klimov, Victor I, Pietryga, Jeffrey M, Kilina, Svetlana V

“…We demonstrate controlled synthesis of discrete two-dimensional (2D) PbSe nanoplatelets (NPLs), with measurable photoluminescence, via oriented attachment…”
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Performance of density functional theory for describing hetero‐metallic active‐site motifs for methane‐to‐methanol conversion in metal‐exchanged zeolites by Dandu, Naveen K., Adeyiga, Olajumoke, Panthi, Dipak, Bird, Shaina A., Odoh, Samuel O.

“…Methane‐to‐methanol conversion (MMC) can be facilitated with high methanol selectivities by copper‐exchanged zeolites. There are however two open questions…”
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Mechanistic Study of Electrocatalytic Perchlorate Reduction using an Oxorhenium Complex Supported on a Ti 4 O 7 Support by Almassi, Soroush, Ren, Changxu, Dandu, Naveen K., Ngo, Anh, Liu, Jinyong, Chaplin, Brian P.

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Mechanistic Study of Electrocatalytic Perchlorate Reduction using an Oxorhenium Complex Supported on a Ti4O7 Support by Almassi, Soroush, Ren, Changxu, Dandu, Naveen K., Ngo, Anh, Liu, Jinyong, Chaplin, Brian P.

“…Developing a stable and active catalyst for ClO4 – reduction at nonacidic pH has presented a significant challenge to the catalysis field. Previous research…”
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Sequential Hydrolysis of Metal Oxo Clusters Drives Polymorphism in Electrodeposited Zirconium Metal–Organic Frameworks by Bhawnani, Rajan R., Dandu, Naveen K., Podupu, Prem K. R., Ngo, Anh T., Singh, Meenesh R.

“…Over the past few decades, significant developments have been made in the electrodeposition of nanomaterials, mainly due to its streamlined process for…”
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Thickness-Controlled Quasi-Two-Dimensional Colloidal PbSe Nanoplatelets by Koh, Weon-kyu, Dandu, Naveen K., Fidler, Andrew F., Klimov, Victor I., Pietryga, Jeffrey M., Kilina, Svetlana V.

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Hybrid polymer network cathode-enabled soluble-polysulfide-free lithium–sulfur batteries by Liao, Meng, Xu, Yaobin, Rahman, Muhammad Mominur, Tan, Sha, Wang, Daiwei, Wang, Ke, Dandu, Naveen K., Lu, Qian, Li, Guoxing, Le, Linh, Kou, Rong, Jiang, Heng, Nguyen, Au, Shi, Pei, Ye, Lei, Ngo, Anh T., Hu, Enyuan, Wang, Chongmin, Wang, Donghai

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Exploring the Coexistence of Spin States in [Fe-(tpy-ph)$_2$]$^{2+}$ Complexes on Au(111) using ab initio calculations by Dandu, Naveen K, Lee, Alex Taekyung, Ulloa, Sergio, Curtiss, Larry, Hla, Saw Wai, Ngo, Anh T

“…In this work, we systematically study the electronic structure and stability of spin states of the [Fe-(tpy-ph)$_2$]$^{2+}$ molecule in both gas phase and on a…”
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Spin and electronic excitations in $4f$ atomic chains on Au(111) substrates by Facemyer, David W, Dandu, Naveen K, Lee, Alex Taekyung, Singh, Vijay R, Ngo, Anh T, Ulloa, Sergio E

“…High spin systems, like those that incorporate rare-earth $4f$ elements (REEs), are increasingly relevant in many fields. Although research in such systems is…”
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