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  1. Article ; Online: Effects of Segregation on the Catalytic Properties of AgAuCuPdPt High-Entropy Alloy for CO Reduction Reaction.

    Dahale, Chinmay / Goverapet Srinivasan, Sriram / Rai, Beena

    ACS applied materials & interfaces

    2023  

    Abstract: Multicomponent alloys are promising catalysts for diverse chemical conversions, owing to the ability to tune their vast compositional space to maximize catalytic activity and product selectivity. However, elemental segregation, whereby the surface or ... ...

    Abstract Multicomponent alloys are promising catalysts for diverse chemical conversions, owing to the ability to tune their vast compositional space to maximize catalytic activity and product selectivity. However, elemental segregation, whereby the surface or grain boundaries of the material are enriched in a few elements, is a physically observed phenomenon in such alloys. Such segregation alters not only the composition but also the kinds of catalytically active sites present at the surface. Thus, elemental segregation, which can be achieved via various processing techniques, can be used as an additional knob in searching for alloy compositions that are both active and selective for a target chemical conversion. We demonstrate this using molecular simulations, machine learning, and Bayesian optimization to search for both random solid solution and "segregated" AgAuCuPdPt alloy compositions that are potentially active and selective for CO reduction reaction (CORR). Finally, we validate our findings by computing the reaction-free energy landscape for the CORR on the optimal alloy compositions via density functional theory calculations.
    Language English
    Publishing date 2023-12-04
    Publishing country United States
    Document type Journal Article
    ISSN 1944-8252
    ISSN (online) 1944-8252
    DOI 10.1021/acsami.3c12775
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Phantom radiculopathy: a rare postoperative phenomenon.

    Archunan, Maheswaran / Srinivasan, Sriram

    BMJ case reports

    2020  Volume 13, Issue 5

    Abstract: Limb amputations are carried out for a number of reasons, which include trauma, vascular disorders, infection, oncology and congenital abnormalities. These patients can develop multiple complications postoperatively with phantom limb pain being a well- ... ...

    Abstract Limb amputations are carried out for a number of reasons, which include trauma, vascular disorders, infection, oncology and congenital abnormalities. These patients can develop multiple complications postoperatively with phantom limb pain being a well-recognised issue. That being said, phantom radiculopathy is far less encountered and can therefore be easily overlooked. There are limited cases described in literature and as a result pathophysiology is poorly understood. In this report, we present a patient who had developed phantom radiculopathy decades after his left above knee amputation surgery, which was performed after a road traffic accident. However, we were successfully able to treat the patient with foraminal epidural corticosteroid injection.
    MeSH term(s) Adrenal Cortex Hormones/therapeutic use ; Amputation ; Humans ; Injections, Epidural ; Male ; Middle Aged ; Phantom Limb/diagnostic imaging ; Phantom Limb/drug therapy ; Radiculopathy/diagnostic imaging ; Radiculopathy/drug therapy
    Chemical Substances Adrenal Cortex Hormones
    Language English
    Publishing date 2020-05-12
    Publishing country England
    Document type Case Reports ; Journal Article
    ISSN 1757-790X
    ISSN (online) 1757-790X
    DOI 10.1136/bcr-2020-234433
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Chronic tophaceous gout mimicking widespread metastasis.

    Thompson, Joshua W / Srinivasan, Sriram / Makkuni, Damodar

    BMJ case reports

    2021  Volume 14, Issue 5

    Abstract: Gout is a common crystal-induced arthropathy affecting mainly the joints of the appendicular skeleton; however, rarely this condition affects the axial skeleton as well. Spinal gout can cause radiculopathy, cord compression, canal stenosis and discitis. ... ...

    Abstract Gout is a common crystal-induced arthropathy affecting mainly the joints of the appendicular skeleton; however, rarely this condition affects the axial skeleton as well. Spinal gout can cause radiculopathy, cord compression, canal stenosis and discitis. We describe a case of a 71-year-old woman where the initial presentation of destructive arthropathy and spinal masses secondary to axial gout was mistaken for a metastatic malignancy. Despite chronic polyarthropathy and bilateral subcutaneous gouty tophi, spinal gout was not considered a differential diagnosis during initial assessment.The patient was managed conservatively with pharmacological treatment resulting in improvement of her upper limb radiculopathy and systemic joint pain, although little improvement in mobility. Such extensive involvement is rare and the masses can mimic an underlying metastatic disease. Careful history and clinical examination recognising polyarthropathy and subcutaneous tophi can aid the clinician to make the right diagnosis and institute correct treatment. Delay in recognising gout as a differential diagnosis can lead to marked morbidity as illustrated in our case.
    MeSH term(s) Aged ; Arthritis, Gouty ; Female ; Gout/diagnosis ; Humans ; Radiculopathy ; Spinal Diseases ; Spine
    Language English
    Publishing date 2021-05-31
    Publishing country England
    Document type Case Reports ; Journal Article
    ISSN 1757-790X
    ISSN (online) 1757-790X
    DOI 10.1136/bcr-2020-236166
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article: Safe zone for minimally invasive calcaneal osteotomy: an MRI study.

    Ramsingh, Vasantha Kumar / Hourston, George / Srinivasan, Sriram / Annamalai, Suresh

    Acta orthopaedica Belgica

    2022  Volume 87, Issue 4, Page(s) 761–764

    Abstract: Hindfoot deformities are often surgically corrected with calcaneal osteotomy. These are increasingly performed via a minimally invasive approach. Identifying a neurovascular "safe zone" for this approach is important in reducing iatrogenic injury. We ... ...

    Abstract Hindfoot deformities are often surgically corrected with calcaneal osteotomy. These are increasingly performed via a minimally invasive approach. Identifying a neurovascular "safe zone" for this approach is important in reducing iatrogenic injury. We aimed to identify a safe zone for minimally invasive calcaneal osteotomy without neurovascular injury. Three individuals independently assessed 100 con- secutive magnetic resonance imaging ankle studies. The distance of the medial neurovascular bundle from the level of the centre of the Achilles tendon insertion was measured. The points measured were centralised in three planes (axial, sagittal and coronal). The three sets of observations were statistically analysed with confidence intervals and intraclass correlation coefficient was calculated. The mean distance measured by the three observers were 22.91 mm (range 18.2-28.5 mm); 22.81 mm (range 18.7-26.7 mm); and 23.41 mm (range 19.2- 28.4 mm); overall mean 23.0 mm. The mean inter- observer variation was 1.1 mm. 95% confidence interval for observer 1 ranges from 22.45-23.25 mm, observer 2 ranges from 22.52-23.1 mm and observer 3 ranges from 22.97-23.65 mm. Overall 95% confidence interval ranges from 22.8-23.2 mm. Intraclass correlation coefficient for inter-observer reliability is 0.7, indicating strong agreement between the observers. This radiological study suggests an anatomical "safe zone" for minimally invasive medial calcaneal osteotomy is at least 18 mm (mean: 23 mm) from the level of insertion of the Achilles tendon. Individual variation between patients must be taken in to consideration during preoperative planning.
    MeSH term(s) Achilles Tendon/diagnostic imaging ; Achilles Tendon/surgery ; Calcaneus/diagnostic imaging ; Calcaneus/surgery ; Humans ; Magnetic Resonance Imaging ; Osteotomy/methods ; Reproducibility of Results
    Language English
    Publishing date 2022-02-16
    Publishing country Belgium
    Document type Journal Article
    ZDB-ID 210367-9
    ISSN 0001-6462 ; 1784-407X
    ISSN 0001-6462 ; 1784-407X
    DOI 10.52628/87.4.23
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Systematic Identification of Atom-Centered Symmetry Functions for the Development of Neural Network Potentials.

    Mudassir, Mohammed Wasay / Goverapet Srinivasan, Sriram / Mynam, Mahesh / Rai, Beena

    The journal of physical chemistry. A

    2022  Volume 126, Issue 44, Page(s) 8337–8347

    Abstract: Neural network potentials are emerging as promising classical force fields that can enable long-time and large-length scale simulations at close ... ...

    Abstract Neural network potentials are emerging as promising classical force fields that can enable long-time and large-length scale simulations at close to
    MeSH term(s) Neural Networks, Computer ; Water/chemistry
    Chemical Substances Water (059QF0KO0R)
    Language English
    Publishing date 2022-10-27
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.2c04508
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  6. Article: Constant community identification in million-scale networks.

    Chowdhury, Anjan / Srinivasan, Sriram / Bhowmick, Sanjukta / Mukherjee, Animesh / Ghosh, Kuntal

    Social network analysis and mining

    2022  Volume 12, Issue 1, Page(s) 70

    Abstract: The inherently stochastic nature of community detection in real-world complex networks poses an important challenge in assessing the accuracy of the results. In order to eliminate the algorithmic and implementation artifacts, it is necessary to identify ... ...

    Abstract The inherently stochastic nature of community detection in real-world complex networks poses an important challenge in assessing the accuracy of the results. In order to eliminate the algorithmic and implementation artifacts, it is necessary to identify the groups of vertices that are always clustered together, independent of the community detection algorithm used. Such groups of vertices are called
    Language English
    Publishing date 2022-06-30
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2595306-0
    ISSN 1869-5469 ; 1869-5450
    ISSN (online) 1869-5469
    ISSN 1869-5450
    DOI 10.1007/s13278-022-00895-8
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  7. Article ; Online: Interfacial structure in the liquid-liquid extraction of rare earth elements by phosphoric acid ligands: a molecular dynamics study.

    Dwadasi, Balarama Sridhar / Goverapet Srinivasan, Sriram / Rai, Beena

    Physical chemistry chemical physics : PCCP

    2020  Volume 22, Issue 7, Page(s) 4177–4192

    Abstract: Solvent extraction (SX), wherein two immiscible liquids, one containing the extractant molecules and the other containing the solute to be extracted are brought in contact to effect the phase transfer of the solute, underpins metal extraction and ... ...

    Abstract Solvent extraction (SX), wherein two immiscible liquids, one containing the extractant molecules and the other containing the solute to be extracted are brought in contact to effect the phase transfer of the solute, underpins metal extraction and recovery processes. The interfacial region is of utmost importance in the SX process, since besides thermodynamics, the physical and chemical heterogeneity at the interface governs the kinetics of the process. Yet, a fundamental understanding of this heterogeneity and its implications for the extraction mechanism are currently lacking. We use molecular dynamics (MD) simulations to study the liquid-liquid interface under conditions relevant to the SX of Rare Earth Elements (REEs) by a phosphoric acid ligand. Simulations revealed that the extractant molecules and varying amounts of acid and metal ions partitioned to the interface. The presence of these species had a significant effect on the interfacial thickness, hydrogen bond life times and orientations of the water molecules at the interface. Deprotonation of the ligands was essential for the adsorption of the metal ions at the interface, with these ions forming a number of different complexes at the interface involving one to three extractant molecules and four to eight water molecules. Although the interface itself was rough, no obvious 'finger-like' water protrusions penetrating the organic phase were seen in our simulations. While the results of our work help us gain fundamental insights into the sequence of events leading to the formation of a variety of interfacial complexes, they also emphasize the need to carry out a more detailed atomic level study to understand the full mechanism of extraction of REEs from the aqueous to organic phases by phosphoric acid ligands.
    Language English
    Publishing date 2020-02-10
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/c9cp05719f
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  8. Article ; Online: A technical note: Cortical bone incarcerating a guidewire within a tibial intramedullary nail.

    Hourston, George J M / Srinivasan, Sriram H / Cutts, Steven

    International journal of surgery (London, England)

    2020  Volume 83, Page(s) 100–101

    Language English
    Publishing date 2020-09-15
    Publishing country England
    Document type Editorial
    ZDB-ID 2212038-5
    ISSN 1743-9159 ; 1743-9191
    ISSN (online) 1743-9159
    ISSN 1743-9191
    DOI 10.1016/j.ijsu.2020.08.057
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    Zs.A 6502: Show issues Location:
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  9. Article ; Online: Applied machine learning for predicting the lanthanide-ligand binding affinities.

    Chaube, Suryanaman / Goverapet Srinivasan, Sriram / Rai, Beena

    Scientific reports

    2020  Volume 10, Issue 1, Page(s) 14322

    Abstract: Binding affinities of metal-ligand complexes are central to a multitude of applications like drug design, chelation therapy, designing reagents for solvent extraction etc. While state-of-the-art molecular modelling approaches are usually employed to ... ...

    Abstract Binding affinities of metal-ligand complexes are central to a multitude of applications like drug design, chelation therapy, designing reagents for solvent extraction etc. While state-of-the-art molecular modelling approaches are usually employed to gather structural and chemical insights about the metal complexation with ligands, their computational cost and the limited ability to predict metal-ligand stability constants with reasonable accuracy, renders them impractical to screen large chemical spaces. In this context, leveraging vast amounts of experimental data to learn the metal-binding affinities of ligands becomes a promising alternative. Here, we develop a machine learning framework for predicting binding affinities (logK
    Language English
    Publishing date 2020-08-31
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/s41598-020-71255-9
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  10. Article ; Online: Prosthetic knee joint infection by an unusual organism following acupuncture treatment.

    Narayana Murthy, Sanjay / Srinivasan, Sriram Harish / Archunan, Maheswaran / Cutts, Steven

    Acupuncture in medicine : journal of the British Medical Acupuncture Society

    2021  Volume 39, Issue 5, Page(s) 571–572

    MeSH term(s) Acupuncture Therapy/adverse effects ; Aged ; Anti-Bacterial Agents/therapeutic use ; Arthroplasty, Replacement, Knee ; Bacterial Infections/etiology ; Bacterial Infections/microbiology ; Carnobacteriaceae/isolation & purification ; Carnobacteriaceae/physiology ; Humans ; Knee Joint/microbiology ; Male ; Prostheses and Implants ; Prosthesis-Related Infections/drug therapy ; Prosthesis-Related Infections/etiology ; Prosthesis-Related Infections/microbiology
    Chemical Substances Anti-Bacterial Agents
    Language English
    Publishing date 2021-02-07
    Publishing country England
    Document type Case Reports ; Letter
    ZDB-ID 1360533-1
    ISSN 1759-9873 ; 0964-5284
    ISSN (online) 1759-9873
    ISSN 0964-5284
    DOI 10.1177/0964528421990661
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