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Nanoscale, ISSN 2040-3364, 07/2017, Volume 9, Issue 27, pp. 9537 - 9547
The design of an efficient and selective catalyst for hydrogen peroxide (H O ) formation is highly sought due to its industrial importance. As alternatives to... 
Journal Article
Nanoscale, ISSN 2040-3364, 7/2018, Volume 1, Issue 28, pp. 13792 - 13792
Correction for 'Crystal-defect-induced facet-dependent electrocatalytic activity of 3D gold nanoflowers for the selective nanomolar detection of ascorbic acid'... 
Gold | Crystal defects | Oxidation | Ascorbic acid | Vitamin C
Journal Article
ISSN 1463-9076, 5/2018, Volume 2, Issue 18, pp. 12535 - 12542
... Kuber Singh Rawat a and Biswarup Pathak * ab A series of flexible proton-responsive group substituted N^N-bidentate ligand based Mn(I) complexes have been studied... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 46, pp. 31325 - 31334
Density functional theory calculations are performed to investigate the gas sensing properties (NO, NO2, NH3 and N2O) of pure and doped (B@, N@, and B-N@)... 
TRANSITION | CHEMICAL SENSORS | BORON | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NITROGEN | SENSITIVITY | CHEMISTRY, PHYSICAL | METAL | MONOLAYER | DOPED GRAPHENE | ADSORPTION | Charge density | Coupling (molecular) | Gases | Ammonia | Mathematical analysis | Nitrous oxides | Density functional theory | Nitrogen dioxide | Gas sensors
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 01/2018, Volume 20, Issue 18, pp. 12535 - 12542
A series of flexible proton-responsive group substituted N^N-bidentate ligand based Mn(i) complexes have been studied for base free CO2 hydrogenation. We show... 
Protons | Substitutes | Carbon dioxide | Bonding strength | Ligands | Cleavage | Coordination compounds | Hydrogenation | Free energy
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 01/2018, Volume 20, Issue 35, pp. 22877 - 22889
Transition metal-free magnetism and half-metallicity are currently drawing remarkable attention due to their potential future applications in spintronics... 
Drawing | Temperature | Mechanical properties | High temperature | Curie temperature | Metallicity | Mathematical analysis | Magnetic anisotropy | Dynamic stability | Density functional theory | Magnetism | Ferromagnetism | Magnesium | Thermodynamic properties | Boron phosphides | Spintronics
Journal Article
ChemPhysChem, ISSN 1439-4235, 01/2018, Volume 19, Issue 1, pp. 153 - 161
Journal Article
ChemPhysChem, ISSN 1439-4235, 09/2017, Volume 18, Issue 17, pp. 2336 - 2346
Journal Article
Scientific reports, ISSN 2045-2322, 12/2019, Volume 9, Issue 1, pp. 527 - 8
...-metal states in XX′Bi (X = Na, K, Rb, Cs; X′ = Ca, Sr) Chiranjit Mondal1, C. K. Barman2, Sourabh Kumar1, Aftab Alam2 and Biswarup Pathak 1 In this article... 
MULTIDISCIPLINARY SCIENCES
Journal Article
Nature Communications, ISSN 2041-1723, 12/2018, Volume 9, Issue 1, pp. 4469 - 9
..., Preeti Bhauriyal3, Laura Piveteau1,2, Christoph P. Guntlin1,2, Biswarup Pathak 3 and Maksym V. Kovalenko 1,2 Graphite dual-ion batteries represent a potential... 
CATHODE | CARBON | MECHANISM | ANION INTERCALATION | STABILITY | BEHAVIOR | MULTIDISCIPLINARY SCIENCES | BIS(TRIFLUOROMETHANESULFONYL) IMIDE | GRAPHITE ELECTRODE | ELECTROCHEMICAL INTERCALATION | INSIGHTS | Lithium | Storage batteries | Organic chemistry | Storage | Flux density | Electricity | Graphite | Electrolytes | Energy efficiency | Carbonates | Chemical elements | Potassium | Energy storage
Journal Article
ISSN 1463-9076, 9/2018, Volume 2, Issue 35, pp. 22877 - 22889
... system: long range ferromagnetism† Gargee Bhattacharyya, a Indrani Choudhuri b and Biswarup Pathak * ab Transition metal-free magnetism and half-metallicity... 
Journal Article
ChemPhysChem, ISSN 1439-4235, 03/2019, Volume 20, Issue 6, pp. 873 - 880
Smythite (Fe3S4 ) is an iron‐based chalcogenide with a lamellar structure, different from the compositionally identical mineral greigite. Owing to their... 
density functional calculations | magnetic properties | ferromagnetism | double-exchange | charge transfer | STATES | OXIDE | SMYTHITE | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPTICAL-PROPERTIES | GRAPHENE | CHEMISTRY, PHYSICAL | NITRIDE | INITIO MOLECULAR-DYNAMICS | TRANSITION | PHASE | Transition metal compounds | Ferromagnetism | Magnetic properties
Journal Article
ISSN 1463-9076, 11/2017, Volume 19, Issue 46, pp. 31325 - 31334
... a and Biswarup Pathak * ab Density functional theory calculations are performed to investigate the gas sensing properties (NO, NO 2 , NH 3 and N 2 O) of pure and doped (B... 
Journal Article
ISSN 2044-4753, 7/2017, Volume 7, Issue 15, pp. 3234 - 3242
.../c7cy00737j rsc.li/catalysis Aliphatic Mn–PNP complexes for the CO 2 hydrogenation reaction: a base free mechanism† Kuber Singh Rawat a and Biswarup Pathak * ab Using... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 11, pp. 7980 - 7989
Identifying a suitable electrode material with desirable electrochemical properties remains a primary challenge for rechargeable Al-ion batteries. Recently an... 
NEGATIVE-ELECTRODE | AB-INITIO | OXIDE ELECTRODES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NONAQUEOUS ELECTROLYTES | MAGNESIUM BATTERIES | POSITIVE ELECTRODES | FAST DIFFUSION | ELECTRICAL ENERGY-STORAGE | ELECTROCHEMICAL INTERCALATION | PHASE-DIAGRAMS
Journal Article
Chemistry – An Asian Journal, ISSN 1861-4728, 08/2017, Volume 12, Issue 15, pp. 1944 - 1951
Exploring suitable electrode materials is a fundamental step toward developing Al batteries with enhanced performance. In this work, we explore using density... 
density functional calculations | nanotubes | aluminum | electrochemistry | carbon | AB-INITIO | GRAPHITE | CHEMISTRY, MULTIDISCIPLINARY | HIGH-VOLTAGE | CATHODE | LI-ION | ION BATTERY | POSITIVE ELECTRODES | ANODE | ELECTRICAL ENERGY-STORAGE | ELECTROCHEMICAL INTERCALATION | Electrochemical reactions | Adsorption | Specific gravity | Analysis | Nanotubes | Electrochemistry | Density functionals | Batteries
Journal Article
Chemistry – An Asian Journal, ISSN 1861-4728, 08/2017, Volume 12, Issue 15, pp. 1837 - 1837
.... More information can be found in the Full Paper by Biswarup Pathak et al. on page 1944 in Issue 15, 2017 (DOI: 10.1002/asia.201700570). 
density functional calculations | nanotubes | aluminum | electrochemistry | carbon
Journal Article
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