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High pressure structural behaviour of 5,5′-bitetrazole-1,1′-diolate based energetic materials: a comparative study from first principles calculations

RSC advances, 2020-07, Vol.1 (42), p.24867-24876

Moses Abraham, B

2020

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A comparative study of the structure, stability and energetic performance of 5,5′-bitetrazole-1,1′-diolate based energetic ionic salts: future high energy density materials

Physical chemistry chemical physics : PCCP, 2018-12, Vol.2 (47), p.29693-2977

2018

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Microscopic origin of pressure-induced phase-transitions in urea: a detailed investigation through first principles calculations

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (2), p.884-900

2019

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Hot injection-induced synthesis of ZnCdS–rGO/MoS2 heterostructures for efficient hydrogen production and CO2 photoreduction

Chemical communications (Cambridge, England), 2021-09, Vol.57 (69), p.8660-8663

2021

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The pressure induced phase diagram of double-layer ice under confinement: a first-principles study

Physical chemistry chemical physics : PCCP, 2022-07, Vol.24 (27), p.16647-16654

2022

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Fusing a machine learning strategy with density functional theory to hasten the discovery of 2D MXene-based catalysts for hydrogen generation

Journal of materials chemistry. A, Materials for energy and sustainability, 2023-04, Vol.11 (15), p.891-81

2023

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Accelerating NADH oxidation and hydrogen production with mid-gap states of nitrogen-rich carbon nitride photocatalyst

iScience, 2022-12, Vol.25 (12), p.105567-105567, Article 105567

2022

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From van der Waals interactions to structures and properties of 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1′-diolate based energetic materials

Materials chemistry and physics, 2020-01, Vol.240, p.122175, Article 122175

2020

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Tailoring photoactivity of polymeric carbon nitride via donor-π-acceptor network

Applied catalysis. B, Environmental, 2022-08, Vol.310, p.121347, Article 121347

2022

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High-Pressure Studies of Hydrogen-Bonded Energetic Material 3,6-Dihydrazino‑s‑tetrazine Using DFT

ACS omega, 2018-08, Vol.3 (8), p.9388-9399

2018

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Machine Learning-Enabled Nanoscale Phase Prediction in Engineered Poly(Vinylidene Fluoride)

Small (Weinheim an der Bergstrasse, Germany), 2024-10, p.e2405393

2024

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S‑Scheme ZIF-67/CuFe-LDH Heterojunction for High-Performance Photocatalytic H2 Evolution and CO2 to MeOH Production

Inorganic chemistry, 2023-10, Vol.62 (40), p.16451-16463

2023

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High-Throughput Screening of Atomic Defects in MXenes for CO2 Capture, Activation, and Dissociation

ACS applied materials & interfaces, 2021-08, Vol.13 (30), p.35585-35594

2021

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Structural and electronic properties of 5,5′-Hydrazinebistetrazole under high pressure: A DFT study

IOP conference series. Materials Science and Engineering, 2018-06, Vol.377 (1), p.12107

2018

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CO2 to ethanol: A selective photoelectrochemical conversion using a ternary composite consisting of graphene oxide/copper oxide and a copper-based metal-organic framework

Electrochimica acta, 2022-02, Vol.404, p.139612, Article 139612

2022

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Structural, vibrational and bonding properties of hydro-nitrogen solids under high pressure: An ab-initio study

Journal of chemical sciences (Bangalore, India), 2016-10, Vol.128 (10), p.1631-1639

2016

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Heterostructured Ti-MOF/g-C3N4 driven light assisted reductive carboxylation of aryl aldehydes with CO2 under ambient conditions

Journal of catalysis, 2023-01, Vol.417, p.116-128

2023

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Highly efficient production of 2,3-pentanedione from condensation of bio-derived lactic acid over polymorphic ZrO2

Green chemistry : an international journal and green chemistry resource : GC, 2024-07, Vol.26 (14), p.8330-8340

2024

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Mechanistic insights for electrochemical reduction of CO2 into hydrocarbon fuels over O-terminated MXenes

Catalysis science & technology, 2022-04, Vol.12 (7), p.2223-2231

2022

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Potassium Molten Salt-Mediated In Situ Structural Reconstruction of a Carbon Nitride Photocatalyst

ACS applied materials & interfaces, 2023-04, Vol.15 (15), p.18898-18906

2023

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Machine-Learning-Driven High-Throughput Screening of Transition-Metal Atom Intercalated g‑C3N4/MX2 (M = Mo, W; X = S, Se, Te) Heterostructures for the Hydrogen Evolution Reaction

ACS applied materials & interfaces, 2024-03, Vol.16 (10), p.12437-12445

2024

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Emerging ZnO Semiconductors for Photocatalytic CO 2 Reduction to Methanol

Small (Weinheim an der Bergstrasse, Germany), 2024-10, p.e2407318

2024

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Emerging ZnO Semiconductors for Photocatalytic CO2 Reduction to Methanol

Small (Weinheim an der Bergstrasse, Germany), 2024-10, p.e2407318

2024

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Single-Atom Ru Catalyst-Decorated CNF(ZnO) Nanocages for Efficient H2 Evolution and CH3OH Production

The journal of physical chemistry letters, 2023-12, Vol.14 (50), p.11400-11411

2023

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Solar-Driven Ammonia Production through Engineering of the Electronic Structure of a Zr-Based MOF

Inorganic chemistry, 2024-01, Vol.63 (5), p.2327-2339

2024

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High pressure structural behaviour of 5,5′-bitetrazole-1,1′-diolate based energetic materials: a comparative study from first principles calculations

A comparative study of the structure, stability and energetic performance of 5,5′-bitetrazole-1,1′-diolate based energetic ionic salts: future high energy density materials

Microscopic origin of pressure-induced phase-transitions in urea: a detailed investigation through first principles calculations

Hot injection-induced synthesis of ZnCdS–rGO/MoS2 heterostructures for efficient hydrogen production and CO2 photoreduction

The pressure induced phase diagram of double-layer ice under confinement: a first-principles study

Fusing a machine learning strategy with density functional theory to hasten the discovery of 2D MXene-based catalysts for hydrogen generation

Accelerating NADH oxidation and hydrogen production with mid-gap states of nitrogen-rich carbon nitride photocatalyst

From van der Waals interactions to structures and properties of 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1′-diolate based energetic materials

Tailoring photoactivity of polymeric carbon nitride via donor-π-acceptor network

High-Pressure Studies of Hydrogen-Bonded Energetic Material 3,6-Dihydrazino‑s‑tetrazine Using DFT

Machine Learning-Enabled Nanoscale Phase Prediction in Engineered Poly(Vinylidene Fluoride)

S‑Scheme ZIF-67/CuFe-LDH Heterojunction for High-Performance Photocatalytic H2 Evolution and CO2 to MeOH Production

High-Throughput Screening of Atomic Defects in MXenes for CO2 Capture, Activation, and Dissociation

Structural and electronic properties of 5,5′-Hydrazinebistetrazole under high pressure: A DFT study

CO2 to ethanol: A selective photoelectrochemical conversion using a ternary composite consisting of graphene oxide/copper oxide and a copper-based metal-organic framework

Structural, vibrational and bonding properties of hydro-nitrogen solids under high pressure: An ab-initio study

Heterostructured Ti-MOF/g-C3N4 driven light assisted reductive carboxylation of aryl aldehydes with CO2 under ambient conditions

Highly efficient production of 2,3-pentanedione from condensation of bio-derived lactic acid over polymorphic ZrO2

Mechanistic insights for electrochemical reduction of CO2 into hydrocarbon fuels over O-terminated MXenes

Potassium Molten Salt-Mediated In Situ Structural Reconstruction of a Carbon Nitride Photocatalyst

Machine-Learning-Driven High-Throughput Screening of Transition-Metal Atom Intercalated g‑C3N4/MX2 (M = Mo, W; X = S, Se, Te) Heterostructures for the Hydrogen Evolution Reaction

Emerging ZnO Semiconductors for Photocatalytic CO 2 Reduction to Methanol

Emerging ZnO Semiconductors for Photocatalytic CO2 Reduction to Methanol

Single-Atom Ru Catalyst-Decorated CNF(ZnO) Nanocages for Efficient H2 Evolution and CH3OH Production

Solar-Driven Ammonia Production through Engineering of the Electronic Structure of a Zr-Based MOF

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