Niranjan Govind
Overview
Explore the profile of Niranjan Govind including associated specialties, affiliations and a list of published articles.
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Articles
124
Citations
669
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Recent Articles
1.
Dinpajooh M, Hightower G, Overstreet R, Metz L, Henson N, Govind N, et al.
Phys Chem Chem Phys
. 2025 Feb;
PMID: 39960376
Stability constants of simple reactions involving addition of the NO ion to hydrated metal complexes, [M(HO)] are calculated with a computational workflow developed using cloud computing resources. The computational workflow...
2.
Waldrop J, Panyala A, Mejia-Rodriguez D, Windus T, Govind N
J Comput Chem
. 2025 Jan;
46(3):e70043.
PMID: 39888056
Projection-based embedding theory (PBET) is used to calculate and assess the challenging spin-crossover energies for a selection of small Fe-containing systems by embedding the metal center into the frozen potential...
3.
Prange M, Govind N, Stinis P, Ilton E, Howard A
J Phys Chem A
. 2024 Dec;
129(1):346-355.
PMID: 39718448
The fact that the photoabsorption spectrum of a material contains information about the atomic structure, commonly understood in terms of multiple scattering theory, is the basis of the popular extended...
4.
Nimmrich A, Govind N, Khalil M
J Phys Chem Lett
. 2024 Dec;
15(51):12652-12662.
PMID: 39688340
Proton transfer processes form the foundation of many chemical processes. In excited-state intramolecular proton transfer (ESIPT) processes, ultrafast proton transfer is impulsively initiated through light. Here, we explore time-dependent coupled...
5.
Wishart D, Sajed T, Pin M, Poynton E, Goel B, Lee B, et al.
Nucleic Acids Res
. 2024 Nov;
53(D1):D700-D708.
PMID: 39574402
The Natural Products Magnetic Resonance Database (NP-MRD; https://np-mrd.org) is a comprehensive, freely accessible, web-based resource for the deposition, distribution, extraction, and retrieval of nuclear magnetic resonance (NMR) data on natural...
6.
Matousek M, Vu N, Govind N, Foley 4th J, Veis L
J Chem Theory Comput
. 2024 Oct;
20(21):9424-9434.
PMID: 39441199
The emerging field of polaritonic chemistry explores the behavior of molecules under strong coupling with cavity modes. Despite recent developments in polaritonic methods for simulating polaritonic chemistry under electronic strong...
7.
Bylaska E, Panyala A, Bauman N, Peng B, Pathak H, Mejia-Rodriguez D, et al.
J Chem Phys
. 2024 Oct;
161(15).
PMID: 39431777
The transformative impact of modern computational paradigms and technologies, such as high-performance computing (HPC), quantum computing, and cloud computing, has opened up profound new opportunities for scientific simulations. Scalable computational...
8.
Cox R, Bubas A, Melby K, French A, Rodriguez M, Prange M, et al.
Inorg Chem
. 2024 Oct;
63(43):20617-20624.
PMID: 39401935
A comprehensive understanding of when and how 5f orbitals participate in complex chemical bonding is important for a variety of applications. The actinides are unique in that they possess 5f...
9.
Larsen C, Ledbetter K, Nascimento D, Biasin E, Qureshi M, Nowak S, et al.
J Am Chem Soc
. 2024 Oct;
PMID: 39377493
Metallo dithiolene complexes with biological and catalytic relevance are well-known for having strong metal-ligand covalency, which dictates their valence electronic structures. We present the resonant sulfur Kβ (1s3p) X-ray emission...
10.
Loreti A, Freixas V, Avagliano D, Segatta F, Song H, Tretiak S, et al.
J Chem Theory Comput
. 2024 Jun;
20(11):4804-4819.
PMID: 38828948
We report the development of a novel diagnostic tool, named wave function overlap tool (WFOT), designed to evaluate the overlap between wave functions computed at single-reference [i.e., time-dependent density functional...