Aditya Nandy
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Explore the profile of Aditya Nandy including associated specialties, affiliations and a list of published articles.
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39
Citations
332
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Recent Articles
1.
Ligand Many-Body Expansion as a General Approach for Accelerating Transition Metal Complex Discovery
Chu D, Gonzalez-Narvaez D, Meyer R, Nandy A, Kulik H
J Chem Inf Model
. 2024 Nov;
64(24):9397-9412.
PMID: 39606954
Methods that accelerate the evaluation of molecular properties are essential for chemical discovery. While some degree of ligand additivity has been established for transition metal complexes, it is underutilized in...
2.
Oh C, Nandy A, Yue S, Kulik H
ACS Appl Mater Interfaces
. 2024 Oct;
PMID: 39365083
Metal-organic frameworks (MOFs) have been widely studied for their ability to capture and store greenhouse gases. However, most computational discovery efforts study hypothetical MOFs without consideration of their stability, limiting...
3.
Saha R, Vazquez-Salazar A, Nandy A, Chen I
Annu Rev Biophys
. 2024 Jul;
53(1):109-125.
PMID: 39013026
The relationship between genotype and phenotype, or the fitness landscape, is the foundation of genetic engineering and evolution. However, mapping fitness landscapes poses a major technical challenge due to the...
4.
Duan C, Nandy A, Meyer R, Arunachalam N, Kulik H
Nat Comput Sci
. 2024 Jan;
3(1):38-47.
PMID: 38177951
Approximate density functional theory has become indispensable owing to its balanced cost-accuracy trade-off, including in large-scale screening. To date, however, no density functional approximation (DFA) with universal accuracy has been...
5.
Yue S, Nandy A, Kulik H
J Phys Chem B
. 2023 Dec;
127(49):10592-10600.
PMID: 38038675
The design of ion-selective materials with improved separation efficacy and efficiency is paramount, as current technologies fail to meet real-world deployment challenges. Selectivity in these materials can be informed by...
6.
Edholm F, Nandy A, Reinhardt C, Kastner D, Kulik H
J Comput Chem
. 2023 Oct;
45(6):352-361.
PMID: 37873926
Metalloenzymes catalyze a wide range of chemical transformations, with the active site residues playing a key role in modulating chemical reactivity and selectivity. Unlike smaller synthetic catalysts, a metalloenzyme active...
7.
Vennelakanti V, Taylor M, Nandy A, Duan C, Kulik H
J Chem Phys
. 2023 Jul;
159(2).
PMID: 37431914
Spin crossover (SCO) complexes, which exhibit changes in spin state in response to external stimuli, have applications in molecular electronics and are challenging materials for computational design. We curate a...
8.
Adamji H, Nandy A, Kevlishvili I, Roman-Leshkov Y, Kulik H
J Am Chem Soc
. 2023 Jun;
145(26):14365-14378.
PMID: 37339429
The challenge of direct partial oxidation of methane to methanol has motivated the targeted search of metal-organic frameworks (MOFs) as a promising class of materials for this transformation because of...
9.
Nandy A, Taylor M, Kulik H
J Phys Chem Lett
. 2023 Jun;
14(25):5798-5804.
PMID: 37338110
We survey more than 240 000 crystallized mononuclear transition metal complexes (TMCs) to identify trends in preferred geometric structure and metal coordination. While we observe that an increased level of...
10.
Cytter Y, Nandy A, Duan C, Kulik H
Phys Chem Chem Phys
. 2023 Mar;
25(11):8103-8116.
PMID: 36876903
Virtual high-throughput screening (VHTS) and machine learning (ML) with density functional theory (DFT) suffer from inaccuracies from the underlying density functional approximation (DFA). Many of these inaccuracies can be traced...