Naveen Kumar Dandu

Naveen Kumar Dandu
Argonne National Laboratory | ANL · Division of Materials Science

Computational Chemistry

About

34
Publications
5,580
Reads
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449
Citations
Introduction
Code development for automatization of multiconfigurational WFT (MCPDFT and CASPT2) in MOLCAS Implementation of MC-PDFT/MM in MOLCAS code for studying large systems Characterization of novel actinide species Development of descriptors for methane-to-methanol conversion and side-reactions on zeolite-supported tri-metal tri-oxo catalysts Investigation of photoexcitation process on the organic-inorganic interfaces in hybrid nanostructures: functionalized quantum dots
Additional affiliations
February 2019 - present
Argonne National Laboratory
Position
  • PostDoc Position
Description
  • Quantum chemistry calculations and machine learning to explore electrolytes for batteries applications
February 2017 - February 2019
University of Nevada, Reno
Position
  • PostDoc Position
May 2014 - August 2014
Los Alamos National Laboratory
Position
  • Summer Intern

Publications

Publications (34)
Article
We demonstrate controlled synthesis of discrete two-dimensional (2D) PbSe nanoplatelets (NPLs), with measureable photoluminescence, via oriented attachment directed by quantum dot (QD) surface chemistry. Halide passivation is critical to the growth of these (100) face-dominated NPLs, as corroborated by density functional theory studies. PbCl2 moiet...
Article
Close-packed assemblies of ligand-passivated colloidal nanocrystals can exhibit enhanced photoluminescent stability, but the origin of this effect is unclear. Here, we use experiment, simulation and ab initio computation to examine the influence of inter-particle interactions on the photoluminescent stability of silicon nanocrystal aggregates. The...
Article
Full-text available
1D materials, such as nanofibers or nanoribbons are considered as the future ultimate limit of downscaling for modern electrical and electrochemical devices. Here, for the first time, nanofibers of a solid solution transition metal trichalcogenide (TMTC), Nb1‐xTaxS3, are successfully synthesized with outstanding electrical, thermal, and electrochem...
Article
Ion interactions strongly determine the solvation environments of multivalent electrolytes even at concentrations below that required for practical battery-based energy storage. This statement is particularly true of electrolytes utilizing ethereal solvents due to their low dielectric constants. These solvents are among the most commonly used for m...
Presentation
Full-text available
A presentation I gave as part of the ML in HPC Environments workshop in November 2021 (https://ornl.github.io/MLHPC/cfp.html). It describes a library, Colmena, built for writing complex HPC applications that mix different types of computations. We also show how we've used it to find new molecules for batteries faster. Talk recording on YouTube: ht...
Preprint
Full-text available
Scientific applications that involve simulation ensembles can be accelerated greatly by using experiment design methods to select the best simulations to perform. Methods that use machine learning (ML) to create proxy models of simulations show particular promise for guiding ensembles but are challenging to deploy because of the need to coordinate...
Article
The solvation properties of molecules, often estimated using quantum chemical simulations, are important in the synthesis of energy storage materials, drugs, and industrial chemicals. Here, we develop machine learning models of solvation energies to replace expensive quantum chemistry calculations with inexpensive-to-compute message-passing neural...
Preprint
Full-text available
The solvation properties of molecules, often estimated using quantum chemical simulations, are important in the synthesis of energy storage materials, drugs, and industrial chemicals. Here, we develop machine learning models of solvation energies to replace expensive quantum chemistry calculations with inexpensive-to-compute message-passing neural...
Preprint
The solvation properties of molecules, often estimated using quantum chemical simulations, are important in the synthesis of energy storage materials, drugs, and industrial chemicals. Here, we develop machine learning models of solvation energies to replace expensive quantum chemistry calculations with inexpensive-to-compute message-passing neural...
Article
Redox mediators (RMs) are solution-based additives that have been extensively used to reduce the charge potential and increase the energy efficiency of Li-oxygen (Li-O2) batteries. However, in the presence of RMs, achieving a long cycle-life operation of Li-O2 batteries at a high current rate is still a major challenge. In this study, we discover a...
Article
Ca-ion electrochemical systems have been pushed to the forefront of recent multivalent energy storage advances due to their use of earth-abundant redox materials and their high theoretical specific densities in relation to monovalent or even other more widely explored multivalent-charge carriers. However, significant pitfalls in metal plating and s...
Article
DNA-wrapped silver nanoclusters (DNA-AgNCs) are known for their efficient luminescence. However, their emission is highly sensitive to the DNA sequence, the cluster size, and its charge state. To get better insights into photophysics of these hybrid systems, simulations based on density functional theory (DFT) are performed. Our calculations elucid...
Article
High-fidelity quantum chemical calculations can provide accurate predictions of molecular energies, but their high computational costs limit their utility, especially for larger molecules. We have shown in previous work that machine learning models trained on high-level quantum chemical calculations (G4MP2) for organic molecules with 1-9 non-hydrog...
Article
Redox meditators (RMs) are soluble catalysts located in an electrolyte that can improve the energy efficiency (reduced overpotential) and cyclability of Li–oxygen (Li–O2) batteries. In this work, 20 RMs within a Li–O2 system with dimethyl sulfoxide and tetraethylene glycol dimethyl ether electrolytes are studied and their electrochemical features s...
Article
We have examined the performance of Multiconfiguration Pair-Density Functional Theory (MC-PDFT) for computing the ground-state properties of actinide species. Specifically, we focused on the properties of UN2 and various actinyl species. The properties obtained with MC-PDFT at the scalar-relativistic level are compared to Kohn-Sham DFT (KS-DFT); co...
Article
There is recent interest in organometallic complexes of the trans-uranium elements. However, preparation and characterization of such complexes are hampered by radioactivity and chemotoxicity issues as well as the air-sensitive and poorly understood behavior of existing compounds. As such, there are no examples of small-molecule activation via redo...
Article
Methane‐to‐methanol conversion (MMC) can be facilitated with high methanol selectivities by copper‐exchanged zeolites. There are however two open questions regarding the use of these zeolites to facilitate the MMC process. The first concerns the possibility of operating the three cycles in the stepwise MMC process by these zeolites in an isothermal...
Article
We report the detailed computational study of the perchlorinated cyclohexasilane (Si6Cl12) based inverse sandwich compounds (ISCs). It was found that regardless of the donor ligand size and charge, e.g., Cl-and CN-anions or neutral HCN and NCPh nitriles, their coordination to Si6Cl12puckered Si6ring results in its flattening. The NBO and CDA studie...
Article
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 value-adding intermediate in the petrochemical industry. MMC can be achieved through direct C-H activation or via oxidation in strongly acidic media using noble metal catalysts. However, these processe...
Article
Details of charge density distribution at p-n nano interface are analyzed with density functional theory techniques using model system of dimers of doped silicon quantum dots interacting through bond and through space. Spatial orbital distributions of transition densities between the ground and excited states suggest the character of essential elec...
Article
Two PtII complexes containing benzothiazolylfluorenyl (BTF) acetylide ligands and different diimine (NN) ligands [NN = 1,10-phenanthroline (1), 5-naphthaldiimide–1,10-phenanthroline (2)] and two heteroleptic cationic IrIII complexes containing the 5-naphthaldiimide–1,10-phenanthroline ligand and different phenylpyridine (CN) ligands [CN = 2-phenylp...
Article
Four heteroleptic cationic iridium(III) complexes containing cyclometalating 2-{3-[7-(benzothiazol-2-yl)fluoren-2-yl]phenyl}pyridine ligand and different diimine (N<^>N) ligands (N<^>N = 2-(pyridin-2-yl)quinoline (1), 1,10-phenanthroline (2), 2,2'-biquinoline (3), and 1,1'-biisoquinoline (4)) and a reference complex bearing 2-(pyridin-2-yl)quinolin...
Article
Five new iridium(III) complexes (3,8-R-Phen)Ir(2-(3-R′-phenyl)pyridine)2 (1, R = fluoren-2-yl, R′ = H; 2, R = 7-benzothiazolylfluoren-2-yl, R′ = H; 3, R = H, R′ = fluoren-2-yl; 4, R = H, R′ = 7-benzothiazolylfluoren-2-yl; 5, R = R′ = 7-benzothiazolylfluoren-2-yl) with fluoren-2-yl or 7-benzothiazolylfluoren-2-yl substituent on the 2-phenylpyridine...
Article
Full-text available
Chemical functionalization of graphene holds promise for various applications ranging from nanoelectronics to catalysis, drug delivery, and nano-assembly. In many of these applications it is critical to assess the rates of electromigration - directed motion of adsorbates along the surface of current-carrying graphene due to the electron wind force....
Article
Three new heteroleptic cationic iridium(iii) complexes () bearing 5,5'-bis(7-benzothiazolylfluoren-2'-yl)-2,2'-bipyridine (N^N) and 2-(7-R-fluoren-2'-yl)pyridine (R = H, naphthalimide, NPh2) (C^N) ligands were synthesized and characterized. Their photophysical properties were investigated systematically by UV-vis absorption, emission, and transient...
Article
Four new heteroleptic cationic Ir(III) complexes bearing benzothiazolylfluorene motif on the bipyridine (N^N) (1 and 2) and phenylpyridine (C^N) (3 and 4) ligands are synthesized and characterized. The influence of the position of the substituent and the extent of π-conjugation on the photophysics of these complexes is systematically investigated b...
Article
We theoretically investigate the role of conformational disorder and intermolecular interactions on the localization properties of electronic states, leading to the formation of carrier traps in amorphous aggregates of conjugated polymers. Samples of amorphous conformations of poly(p-phenylene vinylene) (PPV), poly2-methoxy-5-(2-ethyl-hexyloxy)PPV...
Article
Full-text available
A series of Pt(ii) bipyridyl complexes with different aryl substituents (Ar = naphthyl (), anthryl (), pyrenyl () and phenothiazyl ()) on the fluorenylacetylide ligands are synthesized and investigated. The influence of the aryl substituent on the photophysics of these complexes is systematically investigated by spectroscopic methods and simulated...
Article
Full-text available
Bactericidal and organic degradation effects of TiO2 on pumice stone are described in this paper. Immobilization of TiO2 on pumice stone is easy and efficient method to obtain photocatalytic reactions without the problem of filtration. Pumice stone is soft and available as pellets that can be used in pellets fixed (with cement or poly carbonate) on...

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