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List of works by Rajeev Ahuja

A Unified Bonding Picture for the Metallic Triel Elements This work was supported by the Swedish National Science Research Council (NFR) and the Göran Gustafsson Foundation

scientific article published on 01 April 2000

A comparative investigation of H(2) adsorption strength in Cd- and Zn-based metal organic framework-5

scientific article published on 01 October 2008

A computational study of potential molecular switches that exploit Baird's rule on excited-state aromaticity and antiaromaticity

scientific article published on 06 October 2014

A high-pressure structure in curium linked to magnetism

scientific article published on 01 July 2005

A new, layered monoclinic phase of Co3O4 at high pressure

scientific article published on 01 August 2015

A novel superhard BN allotrope under cold compression of h-BN.

scientific article published in March 2013

Ab initio study of a 2D h-BAs monolayer: a promising anode material for alkali-metal ion batteries

scientific article published on 01 August 2019

Ab initio study of the structure and chemical bonding of stable Ge(3)Sb(2)Te(6)

scientific article published on 08 January 2010

Achieving ultrahigh carrier mobilities and opening the band gap in two-dimensional Si2BN

scientific article published on 01 August 2018

Adsorption mechanism of graphene-like ZnO monolayer towards CO₂ molecules: enhanced CO₂ capture.

scientific article

Alloying in an Intercalation Host: Metal Titanium Niobates as Anodes for Rechargeable Alkali-Ion Batteries.

scientific article published on 27 December 2017

Assessing the electrochemical properties of polypyridine and polythiophene for prospective applications in sustainable organic batteries.

scientific article published on 16 January 2017

Assessment of a nanoparticle bridge platform for molecular electronics measurements.

scientific article published on 4 October 2010

BC(3) sheet functionalized with lithium-rich species emerging as a reversible hydrogen storage material.

scientific article

Beating the Miscibility Barrier between Iron Group Elements and Magnesium by High-Pressure Alloying

scientific article published in Physical Review Letters

Binding strength of sodium ions in cellulose for different water contents

scientific article published on 04 July 2008

Borane derivatives: a new class of super- and hyperhalogens

scientific article published on 27 July 2011

Borophane as a Benchmate of Graphene: A Potential 2D Material for Anode of Li and Na-Ion Batteries.

scientific article published on 26 April 2017

Borophene's tryst with stability: exploring 2D hydrogen boride as an electrode for rechargeable batteries

scientific article published on 01 August 2018

Buckminsterfullerene hybridized zinc oxide tetrapods: defects and charge transfer induced optical and electrical response

scientific article published on 01 May 2018

Bulk and surface magnetism and interplanar spacings in Gd from first-principles calculations

scientific article published on 01 August 1995

C60-mediated hydrogen desorption in Li-N-H systems

scientific article published on 09 November 2012

Candy Wrapper for the Earth's inner core

scientific article

Capacity enhancement of polylithiated functionalized boron nitride nanotubes: an efficient hydrogen storage medium

scientific article published on 03 July 2020

Carbon nanomaterials as catalysts for hydrogen uptake and release in NaAlH4

scientific article published on 01 April 2009

Cationic-anionic mediated charge compensation on La2Ti2O7 for visible light photocatalysis

scientific article published in October 2013

Cesium Bismuth Iodide Solar Cells from Systematic Molar Ratio Variation of CsI and BiI3

scientific article published on 04 September 2019

Comment on "Mystery of the alkali metals: giant moments of Fe and Co on and in Cs films"

scientific article published in August 2000

Communication: Origin of the difference between carbon nanotube armchair and zigzag ends.

scientific article

Configuration- and conformation-dependent electronic-structure variations in 1,4-disubstituted cyclohexanes enabled by a carbon-to-silicon exchange

scientific article

Cooperative Gold Nanoparticle Stabilization by Acetylenic Phosphaalkenes.

scientific article published on 23 July 2015

Core hole effects in resonant inelastic x-ray scattering of graphite

scientific article published on 01 March 1996

Core-shell nanostructures: perspectives towards drug delivery applications

scientific article published on 09 September 2020

Crafting ferromagnetism in Mn-doped MgO surfaces with p-type defects

scientific article published on 13 June 2014

Crystal structure and elastic-constant anomalies in the magnetic 3d transition metals

scientific article published on 01 September 1994

Crystal structures of Ti, Zr, and Hf under compression: Theory

scientific article published on 01 December 1993

CubicTiO2as a potential light absorber in solar-energy conversion

scholarly article in Physical Review B, vol. 70 no. 11, September 2004

Current computational trends in polyanionic cathode materials for Li and Na batteries

scientific article published on 22 June 2018

Defect Thermodynamics in Nonstoichiometric Alluaudite-Based Polyanionic Materials for Na-Ion Batteries

scientific article published on 27 August 2019

Defected and Functionalized Germanene-based Nanosensors under Sulfur Comprising Gas Exposure.

scientific article published on 27 March 2018

Density Functional Theory Study of Hydrogen Adsorption in a Ti-Decorated Mg-Based Metal-Organic Framework-74.

scientific article published on 30 December 2015

Deposition and characterization of ternary thin films within the Ti–Al–C system by DC magnetron sputtering

Design of Continuous Transport of the Droplet by the Contact-Boiling Regime

scientific article published on 04 January 2021

Determination of the structural parameters of an incommensurate phase from first principles: the case of Sc-II

scientific article published on 23 February 2009

Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides.

scientific article

Disorder-induced room temperature ferromagnetism in glassy chromites

scientific article

Dynamic compression of dense oxide (Gd3Ga5O12) from 0.4 to 2.6 TPa: Universal Hugoniot of fluid metals

scientific article

Effect of Transition Metal Cations on Stability Enhancement for Molybdate-Based Hybrid Supercapacitor.

scientific article published on 8 May 2017

Effect of hydrostatic pressure on the Fermi surface of Pd and Pt

scientific article published on 01 January 1991

Effect of pressure on the Fermi surface of ferromagnetic nickel

scientific article published on 01 August 1992

Effect of pressure on the Fermi surface of noble metals

scientific article published on 01 May 1989

Effect of strain on the Fermi surface of the noble metals

scientific article published on 01 July 1993

Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations ⬇️

scientific article published on 20 May 2015

Efficient Adsorption Characteristics of Pristine and Silver-Doped Graphene Oxide Towards Contaminants: A Potential Membrane Material for Water Purification?

scientific article published on 14 June 2018

Electron transport in stretched monoatomic gold wires

scientific article published on 08 December 2006

Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis.

scientific article

Electronic and optical properties of red HgI2

scientific article published on 01 October 1996

Electronic density-of-states of amorphous vanadium pentoxide films: Electrochemical data and density functional theory calculations

Electronic structure and chemical bonding inTi2AlCinvestigated by soft x-ray emission spectroscopy

scholarly article in Physical Review B, vol. 74 no. 19, November 2006

Electronic structure and surface structure of Cu2S nanorods from polarization dependent X-ray absorption spectroscopy

scientific article published in March 2006

Electronic structure investigation ofTi3AlC2,Ti3SiC2, andTi3GeC2by soft x-ray emission spectroscopy

scholarly article in Physical Review B, vol. 72 no. 24, December 2005

Electronic structure of Cu(3)N films studied by soft x-ray spectroscopy

scientific article published on 06 May 2008

Electronic structure of graphite: Effect of hydrostatic pressure

scientific article published on 01 February 1995

Electronic structure, magnetism, and Fermi surfaces of Gd and Tb

scientific article published on 01 August 1994

Elemental Substitution of Two-Dimensional Transition Metal Dichalcogenides (MoSe2 and MoTe2): Implications for Enhanced Gas Sensing

scientific article published on 11 October 2019

Enabling the Electrochemical Activity in Sodium Iron Metaphosphate [NaFe(PO3)3] Sodium Battery Insertion Material: Structural and Electrochemical Insights

scientific article published on 2 May 2017

Enriching physisorption of H2S and NH3 gases on a graphane sheet by doping with Li adatoms

scientific article published on 01 May 2014

Evaluating bulk Nb2O2F3 for Li-battery electrode applications

scientific article published on 11 January 2016

Experimental and theoretical identification of a new high-pressure TiO2 polymorph

scientific article

Experimental and theoretical investigations on magnetic behavior of (Al,Co) co-doped ZnO nanoparticles.

scientific article

Fermi surface of alkali metals using the full-potential linear muffin-tin orbital method and the generalized gradient approximation

scientific article published on 01 December 1994

Fermi surface of noble metals: Full-potential generalized-gradient-approximation calculations

scientific article published on 01 October 1994

Ferromagnetism above room temperature in bulk and transparent thin films of Mn-doped ZnO ⬇️

scientific article published on September 21, 2003

First-Principles Exploration of Hazardous Gas Molecule Adsorption on Pure and Modified Al60N60 Nanoclusters

scientific article published on 29 October 2020

First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes.

scientific article published on 21 February 2008

Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure.

scientific article

Formation of Nanofoam carbon and re-emergence of Superconductivity in compressed CaC6.

scientific article

Formation of sp3 hybridized bonds and stability of CaCO3 at very high pressure

scientific article published on 28 June 2007

Functionalization of hydrogenated silicene with alkali and alkaline earth metals for efficient hydrogen storage

scientific article published on 01 November 2013

Functionalized Boranes for Hydrogen Storage ⬇️

scientific article published on November 11, 2011

Gallium and indium under high pressure

scientific article published on 01 July 2000

General trend for pressurized superconducting hydrogen-dense materials.

scientific article

Graphitic carbon nitride nano sheets functionalized with selected transition metal dopants: an efficient way to store CO

scientific article published on 12 July 2018

Hexagonal Boron Nitride (h-BN) Sheets Decorated with OLi, ONa, and Li2 F Molecules for Enhanced Energy Storage

scientific article published on 18 January 2017

Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

scientific article published on 19 December 2020

Hole induced Jahn Teller distortion ensuing ferromagnetism in Mn-MgO: bulk, surface and one dimensional structures

scientific article published on 06 June 2014

Hole mediated coupling in Sr2Nb2O7 for visible light photocatalysis

scientific article published on 05 March 2012

Hydrogen Storage Materials for Mobile and Stationary Applications: Current State of the Art

scientific article published on 01 June 2015

Hydrogen storage properties of light metal adatoms (Li, Na) decorated fluorographene monolayer

scientific article published on 12 June 2015

Improved sensing characteristics of methane over ZnO nano sheets upon implanting defects and foreign atoms substitution.

scientific article

Improvement in hydrogen desorption from β- and γ-MgH2 upon transition-metal doping.

scientific article published on 16 June 2015

Influence of pseudocore valence-band hybridization on the crystal-structure phase stabilities of transition metals under extreme compressions

scientific article published on 01 November 1994

Information-Theoretic Approach for the Discovery of Design Rules for Crystal Chemistry ⬇️

scientific article published on July 12, 2012

Internal vibrations of the Li(NH3)4+ complex analyzed from ab initio, density functional theory, and the classical spring network model.

scientific article published on 24 April 2008

Investigation of the Factors That Dictate the Preferred Orientation of Lexitropsins in the Minor Groove of DNA

scientific article published on 08 November 2019

Ionothermal Synthesis of High-Voltage Alluaudite Na2+2xFe2-x(SO4)3 Sodium Insertion Compound: Structural, Electronic, and Magnetic Insights

scientific article

Lattice dynamics of solid xenon under pressure

scientific article published on 31 January 2002

Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study

scientific article published on 19 January 2012

Li-decorated metal-organic framework 5: a route to achieving a suitable hydrogen storage medium.

scholarly article

Light metal decorated graphdiyne nanosheets for reversible hydrogen storage

scientific article published on 29 May 2018

Lithium and calcium carbides with polymeric carbon structures

scientific article published on 14 May 2013

Magnetic Fe(n+1)AC(n) (n = 1, 2, 3, and A = Al, Si, Ge) phases: from ab initio theory.

scientific article published on 24 January 2008

Materials science. The hardest known oxide.

scientific article

Metal-functionalized silicene for efficient hydrogen storage

scientific article published on 5 September 2013

Metal-nonmetal transition in the boron group elements

scientific article published on 13 February 2003

Molecular dynamics study of melting and fcc-bcc transitions in Xe

scientific article published on 01 October 2001

Molecular simulation for gas adsorption at NiO (100) surface

scientific article published on 12 October 2012

Molecules versus Nanoparticles: Identifying a Reactive Molecular Intermediate in the Synthesis of Ternary Coinage Metal Chalcogenides

scientific article published on 15 May 2020

Mono- and co-doped NaTaO3 for visible light photocatalysis

scientific article published on 01 August 2014

Na2M2(SO4)3 (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applications

scientific article published on 21 March 2016

NaCo(SO) as a new member of the alluaudite family of high-voltage sodium battery cathodes

scientific article published on 01 December 2016

Nano-fabrication of molecular electronic junctions by targeted modification of metal-molecule bonds

scientific article published on 23 September 2015

New Class of Molecular Conductance Switches Based on the [1,3]-Silyl Migration from Silanes to Silenes

scientific article published on 5 April 2013

Noblest of All Metals Is Structurally Unstable at High Pressure

scientific article published in Physical Review Letters

Optical properties of PdO and PtO

scientific article published on 01 July 1994

Optical properties of the group-IVB refractory metal compounds

scientific article published on 01 July 1996

Orbital hybridization-induced band offset phenomena in NixCd1-xO thin films

scientific article published on 01 January 2020

Origin of magnetic anisotropy of Gd metal

scientific article published on 08 October 2003

Phonons of the anomalous element cerium ⬇️

scientific article published on May 19, 2011

Polarization-dependent soft-x-ray absorption of a highly oriented ZnO microrod-array

scientific article published on 10 December 2004

Potassium-modified Mg(NH2)2/2 LiH system for hydrogen storage

scientific article published on 01 January 2009

Predicted formation of superconducting platinum-hydride crystals under pressure in the presence of molecular hydrogen

scientific article published on 08 September 2011

Predicted high-temperature superconducting state in the hydrogen-dense transition-metal hydride YH3 at 40 K and 17.7 GPa

scientific article published on 10 August 2009

Prediction of huge magnetic anisotropies in 5d transition metallocenes.

scientific article published on 21 August 2017

Preface

Pressure control of magnetic clusters in strongly inhomogeneous ferromagnetic chalcopyrites

scientific article

Pressure-induced amorphous-to-amorphous configuration change in Ca-Al metallic glasses.

scientific article published on 23 April 2012

Pressure-induced superconductivity in CaC2.

scientific article published on 20 May 2013

Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide

scientific article published on 4 March 2015

Probing the pseudo-1-D ion diffusion in lithium titanium niobate anode for Li-ion battery.

scientific article

Prospects of Graphene-hBN Heterostructure Nanogap for DNA Sequencing

scientific article published on 3 November 2017

Quasi-Ab initio molecular dynamic study of Fe melting

scientific article published on 01 April 2000

Rationalizing the Hydrogen and Oxygen Evolution Reaction Activity of Two-Dimensional Hydrogenated Silicene and Germanene.

scientific article published on 24 December 2015

Relativity and the Lead-Acid Battery

scientific article published in Physical Review Letters

Revealing an unusual transparent phase of superhard iron tetraboride under high pressure.

scientific article

Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: A global optimization study

scientific article published on 26 July 2021

Role of relativity in high-pressure phase transitions of thallium.

scientific article published on 20 February 2017

Role of vacancies, light elements and rare-earth metals doping in CeO2.

scientific article published on 24 August 2016

Room-temperature conversion of Cu2-xSe to CuAgSe nanoparticles to enhance the photocatalytic performance of their composites with TiO2

scientific article published on 01 March 2020

Semiconducting allotrope of graphene

scientific article published on 04 September 2012

Semimetallic dense hydrogen above 260 GPa ⬇️

scientific article published on June 4, 2012

Sensing Characteristics of a Graphene-like Boron Carbide Monolayer towards Selected Toxic Gases.

scientific article published on 8 September 2015

Sensing propensity of a defected graphane sheet towards CO, H2O and NO2.

scientific article published on 25 July 2014

Significance of self-trapping on hydrogen diffusion

scientific article published on 28 October 2010

Stability of Ar(H2)2 to 358 GPa.

scientific article published on 13 March 2017

Stability of a new cubic monoxide of Thorium under pressure.

scientific article

Stability of the body-centred-cubic phase of iron in the Earth's inner core.

scientific article published in August 2003

Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium

scientific article

Strain controlled electronic and transport anisotropies in two-dimensional borophene sheets

scientific article published on 01 September 2018

Structural phase transition of vanadium at 69 GPa

scientific article published on 22 February 2007

Structural phase transitions in heavy alkali metals under pressure

scientific article published on 01 September 2004

Structural prediction of host-guest structure in lithium at high pressure.

scientific article published on 27 March 2018

Structural, elastic, and high-pressure properties of cubic TiC, TiN, and TiO

scientific article published on 01 February 1996

Structure of phase change materials for data storage

scientific article published on 9 February 2006

Structure-based drug designing and immunoinformatics approach for SARS-CoV-2

scientific article published on 10 July 2020

Superconductivity in strong spin orbital coupling compound Sb₂Se₃.

scientific article

Superconductivity in topological insulator Sb2Te3 induced by pressure

scientific article published on January 2013

Symmetry breaking induced bandgap in epitaxial graphene layers on SiC

scientific article published on 01 December 2008

Synthesis, and crystal and electronic structure of sodium metal phosphate for use as a hybrid capacitor in non-aqueous electrolyte.

scientific article published on 4 November 2015

Synthesis, structural and electrochemical properties of sodium nickel phosphate for energy storage devices.

scientific article published on 18 May 2016

The High-Pressure Superconducting Phase of Arsenic.

scientific article

The R3-carbon allotrope: a pathway towards glassy carbon under high pressure

scientific article published on January 2013

The effect of impurities in ultra-thin hydrogenated silicene and germanene: a first principles study

scientific article published on 05 August 2015

The importance of strong carbon-metal adhesion for catalytic nucleation of single-walled carbon nanotubes

scientific article published on 28 December 2007

Theoretical Evidence behind Bifunctional Catalytic Activity in Pristine and Functionalized Al2 C Monolayers.

scientific article

Theoretical and experimental study of the graphite 1s x-ray absorption edges

scientific article published on 01 November 1996

Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure.

scientific article published on 23 March 2018

Theoretical assessment of feasibility to sequence DNA through interlayer electronic tunneling transport at aligned nanopores in bilayer graphene

scientific article

Theoretical confirmation of the high pressure simple cubic phase in calcium

scientific article published on 01 November 1995

Theoretical investigation of high pressure phases of carbon dioxide

scientific article published on 01 August 2000

Theoretical predictions of structural phase transitions in Cr, Mo, and W

scientific article published on 01 April 1994

Theoretical study of C60 as catalyst for dehydrogenation in LiBH4

scientific article published on 26 July 2011

TiO2-based gas sensor: a possible application to SO2.

scientific article published on 20 August 2013

Topological insulating in GeTe/Sb2Te3 phase-change superlattice.

scientific article

Towards a new class of heavy ion doped magnetic semiconductors for room temperature applications.

scientific article published on 23 November 2015

Transverse conductance of DNA nucleotides in a graphene nanogap from first principles.

scientific article published on 15 April 2011

Tweaking the magnetism of MoS2 nanoribbon with hydrogen and carbon passivation

scientific article published on 01 April 2014

Unique melting behavior in phase-change materials for rewritable data storage

scientific article published on 01 February 2007

Unveiling the charge migration mechanism in Na2O2: implications for sodium-air batteries

scientific article published on 01 March 2015

Valence Level Character in a Mixed Perovskite Material and Determination of the Valence Band Maximum from Photoelectron Spectroscopy: Variation with Photon Energy

scientific article published on 21 November 2017

Van der Waals induced molecular recognition of canonical DNA nucleobases on a 2D GaS monolayer

scientific article published on 12 March 2020

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