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List of works by Purusottam Jena

18-Electron rule inspired Zintl-like ions composed of all transition metals

scientific article

A New Silicon Phase with Direct Band Gap and Novel Optoelectronic Properties.

scientific article

A Theoretical and Mass Spectrometry Study of Dimethyl Methylphosphonate: New Isomers and Cation Decay Channels in an Intense Femtosecond Laser Field

scientific article published on 16 October 2017

A novel strategy for reversible hydrogen storage in Ca(BH4)2.

scientific article published in June 2015

A systematic study of neutral and charged 3d-metal trioxides and tetraoxides.

scientific article published in April 2011

Ab initiocalculation of interatomic potentials and electronic properties of a simple metal—Al

scientific article

Al13H-: hydrogen atom site selectivity and the shell model

scientific article published on 01 September 2009

AlH(3) and Al(2)H(6): magic clusters with unmagical properties

scientific article published on 01 January 2001

Alanate anion, AlH4(-): photoelectron spectrum and computations

scientific article published on 25 February 2014

All-metal clusters that mimic the chemistry of halogens

scientific article published on 08 August 2013

Aluminum Zintl anion moieties within sodium aluminum clusters

scientific article

An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc-Zn.

scientific article

Anisotropic Mo2-phthalocyanine sheet: a new member of the organometallic family

scientific article published on 23 December 2013

Anomalous behavior of atomic hydrogen interacting with gold clusters

scientific article published on 01 November 2003

Anomalous property of Ag(BO2)2 hyperhalogen: does spin-orbit coupling matter?

scientific article published on 13 August 2013

Anomalous spectroscopy of Li4- clusters

scientific article published on 01 April 1996

Antiferromagnetic Coupling Driven by Bond Length Contraction near theGa1−xMnxNFilm Surface

scientific article published on 5 October 2004

Appearance of bulk properties in small tungsten oxide clusters

scientific article published in November 2004

Aromatic superhalogens.

scientific article

Assembling Si2BN nanoribbons into a 3D porous structure as a universal anode material for both Li- and Na-ion batteries with high performance

scientific article published on 18 September 2020

Assembling a bi-coordinated Cr complex for ferromagnetic nanorings: insight from first-principles calculations.

scientific article published on 17 June 2016

Assembling crystals from clusters

scientific article published on 01 September 1992

Atomic Clusters: Opportunities in the Face of Challenges

scientific article

Atomic clusters: Building blocks for a class of solids

scientific article published on 01 May 1995

Atomic relaxations around vacancy clusters in molybdenum and their effects on trapped-positron lifetime

scientific article published on 01 January 1988

Atomic-Level Design of Water-Resistant Hybrid Perovskites for Solar Cells by Using Cluster Ions.

scientific article published on 27 July 2017

Atomically Thin Transition-Metal Dinitrides: High-Temperature Ferromagnetism and Half-Metallicity.

scientific article

Band structures of solids composed of metal clusters

Beyond the Periodic Table of Elements: The Role of Superatoms.

scientific article published on 15 April 2013

Binding of hydrogen molecules by a transition-metal ion

scientific article published on 01 April 1992

Body-Centered Tetragonal C16 : A Novel Topological Node-Line Semimetallic Carbon Composed of Tetrarings.

scientific article published on 12 January 2017

Borane derivatives: a new class of super- and hyperhalogens

scientific article published on 27 July 2011

Boronated holey graphene: a case of 2D ferromagnetic metal

scientific article published on 17 September 2019

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

scientific article published on 09 November 2012

Carbon nanomaterials as catalysts for hydrogen uptake and release in NaAlH4

scientific article published on 01 April 2009

Charge densities, interionic potentials and phonon frequencies in Al

scientific article

Charge-exchange reactions in metal clusters: Role of magic numbers

scientific article published on 01 July 1989

Charge-state stability of Ni and Cu impurities in MgO

scientific article published on 01 July 1990

Closo-alanes (Al4H4, AlnHn+2, 4 <or= n <or= 8): a new chapter in aluminum hydride chemistry

scientific article published on 17 April 2007

Clustering of Ti on a C60 surface and its effect on hydrogen storage.

scientific article published in October 2005

Collective Superexchange and Exchange Coupling Constants in the Hydrogenated Iron Oxide Particle Fe8O12H8

scientific article published on 23 May 2018

Colossal Stability of Gas-Phase Trianions: Super-Pnictogens

scientific article published on 20 July 2017

Comment on "Charge exchange and metastability of small multiply charged gold clusters"

scientific article published on 01 March 1990

Comment on "Combinatorial search for optimal hydrogen-storage nanomaterials based on polymers"

scientific article published on 17 November 2006

Comment on "Patterns and barriers for fission of charged small metal clusters"

scientific article published on 01 August 1992

Comment on “Fully Coordinated Silica Nanoclusters:(SiO2)NMolecular Rings”

scientific article published on 23 January 2004

Communication: In search of four-atom chiral metal clusters.

scientific article published in September 2013

Communications: Chain and double-ring polymeric structures: Observation of Al(n)H(3n+1) (-) (n=4-8) and Al(4)H(14) (-)

scientific article published on 01 June 2010

Competition between linear and cyclic structures in monochromium carbide clusters CrCn- and CrCn (n = 2-8): a photoelectron spectroscopy and density functional study

scientific article published on 01 May 2004

Complex metal borohydrides: multifunctional materials for energy storage and conversion

scientific article published on 6 July 2016

Conserved Vibrational Coherence in the Ultrafast Rearrangement of 2-Nitrotoluene Radical Cation

scientific article published on 05 February 2019

DFT study of structure and binding energies of Fe-corannulene complex.

scientific article

Density Functional Theory Study of the Interaction of Hydrogen with Li6C60.

scientific article

Density functional study of neutral and anionic AlO(n) and ScO(n) with high oxygen content

scientific article published on 25 July 2011

Design of Janus Nanoparticles with Atomic Precision: Tungsten-Doped Gold Nanostructures

scientific article published on 19 January 2008

Direct Observation of Key Reaction Intermediates on Gold Clusters

scientific article published in March 2003

Doping induced anisotropic growth in C[sub 60]

scientific article published in 2009

Effect of Coulomb Correlation on the Magnetic Properties of Mn Clusters.

scientific article

Effect of Symmetry Breaking on Hydrogen Site Preference in Small Metal Clusters

scientific article

Effect of hydrogenation on the structure and magnetic properties of an iron oxide cluster

scientific article published on 29 January 2018

Effect of zero point motion on the hyperfine field at an interstitial positive muon site in ferromagnetic Ni

scientific article

Electric field enhanced hydrogen storage on polarizable materials substrates

scientific article (publication date: 16 February 2010)

Electronic Shell Structure and the Crystal Field Splitting in Simple Metals Clusters

Electronic Structure and Bonding of Au on aSiO2Cluster: A Nanobullet for Tumors

scientific article published on 28 October 2004

Electronic and magnetic properties of manganese and iron atoms decorated with BO2 superhalogens

scientific article published on 01 November 2012

Electronic and magnetic properties of pristine and transition metal doped ZnTe nanowires.

scientific article

Electronic structure and geometries of heteroatomic clusters

scientific article published on 01 February 1988

Electronic structure and properties of isoelectronic magic clusters: Al13X (X=H,Au,Li,Na,K,Rb,Cs)

scientific article published on 01 September 2010

Electronic structure of LiBeH3

scientific article published on 01 August 1988

Electronic structure of the LiMgH3 class of compounds: Cluster calculations

scientific article published on 01 September 1991

Electronic structure, magnetic behavior, and stability of Ni-P

scientific article published on 01 October 1987

Electronic structures and bonding of graphyne sheet and its BN analog

scientific article published on 7 May 2011

Electronically induced trapping of hydrogen by impurities in niobium

scientific article

Energetics and electronic structure of In on a Cu(100) surface

scientific article published on 01 March 1990

Energetics and electronic structures of hydrogenated metal clusters

scientific article published on 01 January 1991

Enhanced Carbon Dioxide Capture from Landfill Gas Using Bifunctionalized Benzimidazole-Linked Polymers.

scientific article published on 26 May 2016

Evolution of superhalogen properties in PtCl(n) clusters.

scientific article published in May 2012

Evolution of the electronic and structural properties of microclusters

scientific article published on 01 July 1987

Evolution of the electronic structure of Be clusters

scientific article

Exfoliating biocompatible ferromagnetic Cr-trihalide monolayers.

scientific article

FeO 4 : A unique example of a closed-shell cluster mimicking a superhalogen

scientific article

Ferromagnetic GaN--Cr Nanowires

scientific article published in August 2005

Ferromagnetic and Half-Metallic FeC2 Monolayer Containing C2 Dimers

scientific article published on 13 September 2016

Ferromagnetism in Mn-Doped GaN Nanowires

scientific article published on 10 October 2005

Ferromagnetism in Semihydrogenated Graphene Sheet

scientific article published on 11 November 2009

Ferromagnetism in small clusters

scientific article published in Physical Review Letters

First-principles study of hydrogen adsorption in metal-doped COF-10

scientific article published on 21 October 2010

First-principles study of hydrogen storage on Li12C60.

scientific article published in August 2006

First-principles study of the effect of vacancies on magnetic properties of Zn1 - xCoxO thin films.

scientific article published on 29 January 2010

From Halogen to Superhalogen Behavior of Organic Molecules Created by Functionalizing Benzene

scientific article

Functionalized boranes for hydrogen storage

scientific article published on 11 November 2011

Giant Valley Splitting and Valley Polarized Plasmonics in Group V Transition-Metal Dichalcogenide Monolayers.

scientific article published on 12 November 2017

Giant magnetic moments of B and C doped cuboctahedral Mn13 clusters.

scientific article published on 5 February 2013

Giant magnetic moments of nitrogen-doped Mn clusters and their relevance to ferromagnetism in Mn-doped GaN

scientific article published on 14 October 2002

Giant magnetocrystalline anisotropy of 5d transition metal-based phthalocyanine sheet.

scientific article published in June 2015

Hartree-Fock interaction between a helium atom and lithium metal: A test for the effective medium theory

scientific article

Homocoupling and Heterocoupling of Grignard Perfluorobenzene Reagents via Aryne Intermediates: A DFT Study

scientific article published on 04 November 2019

Hydrogen and deuterium decoration of In-vacancy complexes in nickel

scientific article published on 01 April 1987

Hydrogen mimicking the properties of coinage metal atoms in Cu and Ag monohydride clusters

scientific article published on 01 December 2013

Hydrogen storage and the 18-electron rule.

scientific article

Hyperhalogens: discovery of a new class of highly electronegative species.

scientific article

Identification of hyperhalogens in Ag(n)(BO2)(m) (n = 1-3, m = 1-2) clusters: anion photoelectron spectroscopy and density functional calculations

scientific article published on 31 October 2014

Interaction of C59Si with Si based clusters: a study of Janus nanostructures

scientific article published on 23 June 2010

Interaction of H2 and He with metal atoms, clusters, and ions

scientific article published on 01 February 1995

Interaction of Pd and PdCl2 with cellulose: a theoretical investigation

scientific article

Interaction of gas molecules with Ti-benzene complexes.

scientific article

Interactions of Au cluster anions with oxygen.

scientific article published in April 2004

Interactions of a Mn atom with halogen atoms and stability of its half-filled 3d-shell.

scientific article published in June 2011

Intrinsic quantum spin Hall and anomalous Hall effects in h-Sb/Bi epitaxial growth on a ferromagnetic MnO2 thin film.

scientific article published on 16 May 2016

Investigation of hydrogen induced fluorescence in C60 and its potential use in luminescence down shifting applications

scientific article published in November 2016

Li-rich antiperovskite superionic conductors based on cluster ions

scientific article published on 2 October 2017

Ligand induced ferromagnetism in ZnO nanostructures

scientific article published in October 2008

Ligand stabilization of manganocene dianions - in defiance of the 18-electron rule

scientific article published on 01 November 2019

Like Charges Attract?

scientific article published on 28 June 2016

Liu et al. reply

scientific article published on 01 August 1990

Magic numbers in metallo-inorganic clusters: chromium encapsulated in silicon cages

scientific article published on 14 June 2002

Magic rule for Al(n)H(m) magic clusters

scientific article published on 20 June 2007

Magnetic hollow cages with colossal moments.

scientific article

Magnetism and local order. II. Self-consistent cluster calculations

scientific article published on 01 July 1989

Magnetism and local order: Ab initio tight-binding theory

scientific article published on 01 April 1989

Magnetism in small vanadium clusters.

scientific article published in April 1991

Magnetism of Al-Mn quasicrystals

scientific article published on 01 July 1993

Mechanistic Insight into Photocatalytic Pathways of MIL-100(Fe)/TiO2 Composites

scientific article published on 22 March 2019

Molecular Origin of Properties of Organic-Inorganic Hybrid Perovskites: The Big Picture from Small Clusters

scientific article

Multiferroic materials based on organic transition-metal molecular nanowires.

scientific article published on 23 August 2012

Muon states in uniaxially strained iron

scientific article

Negative ions of transition metal-halogen clusters ⬇️

scientific article published on October 14, 2010

New insights into carbon dioxide interactions with benzimidazole-linked polymers.

scientific article

Niu, Rao, and Jena reply

scientific article published on 01 June 1993

Nuclear quadrupole interaction due to point defects in aluminum: Effect of host lattice structure

scientific article published on 01 May 1985

Optical resonances in bimetallic clusters and their relation to the electronic structure

scientific article published on 01 October 1992

Organic superhalogens

scientific article

Organo-Zintl Clusters [P7R4]: A New Class of Superalkalis

scientific article

Origin of the unusual properties of Au(n)(BO2) clusters

scientific article published on 01 March 2010

Origin of the unusual stability of B12 and B13(+) clusters

scientific article published on 01 November 2009

Patterning Graphitic C-N Sheets into a Kagome Lattice for Magnetic Materials

scientific article published on 31 December 2012

Penta-graphene: A new carbon allotrope

scientific article

Periodic table of 3d-metal dimers and their ions

scientific article published on 01 October 2004

Photoelectron spectroscopic and theoretical studies of Fe(m)-(coronene)n (m=1,2, n=1,2) complexes.

scientific article

Photoelectron spectroscopic study of iron-pyrene cluster anions

scientific article published on 01 November 2011

Photoelectron spectroscopy and theoretical studies of [Co(m)(pyrene)(n)]- (m = 1,2 and n = 1,2) complexes

scientific article published on 01 October 2008

Physics of small metal clusters: Topology, magnetism, and electronic structure

scientific article published on 01 August 1985

Positron annihilation in helium- and krypton-decorated microvoids in fcc metals

scientific article published on 01 May 1985

Positron annihilation in metal-vacancy—hydrogen complexes

scientific article

Positron trapping at defects in copper oxide superconductors

scientific article published on 01 May 1991

Potential of ZrO clusters as replacement Pd catalyst

scientific article

Pressure-Induced Local Structure Distortions in Cu(pyz)F2(H2O)2

scientific article published on 06 June 2011

Pressure-induced magnetic crossover driven by hydrogen bonding in CuF₂(H₂O)₂(3-chloropyridine).

scientific article

Quantum Phase Transition in Germanene and Stanene Bilayer: From Normal Metal to Topological Insulator.

scientific article

Quantum diffusion of muonium in the alkali halides

scientific article published on 01 June 1995

Quantum size effect on the magnetism of finite systems.

scientific article published in July 1990

Rational Design of Porous Nodal-Line Semimetallic Carbon for K-Ion Battery Anode Materials

scientific article published on 07 October 2019

Rational Design of Stable Dianions and the Concept of Super-Chalcogens

scientific article published on 27 June 2019

Rational design of super-alkalis and their role in CO2 activation

scientific article published in March 2017

Reaction-induced magnetic transition in Mn2 dimers.

scientific article published on 29 December 2010

Receptor-ligand interaction at 5-HT3 serotonin receptors: a cluster approach.

scientific article published on 10 June 2014

Relationship between topological and magnetic order in small metal clusters

scientific article published on 01 July 1985

Role of elastic and electronic interactions in trapping of hydrogen by impurities in transition metals

scientific article published on 01 June 1985

Role of excess electrons on the stability of metal-cluster hydrides

scientific article published on 01 June 1992

Role of ligands in the stability of BnXn and CBn-1Xn (n = 5-10; X = H, F, CN) and their potential as building blocks of electrolytes in lithium ion batteries.

scientific article published on 30 June 2017

Self-assembly of metal atoms (Na, K, Ca) on graphene.

scientific article

Self-consistent calculation of hyperfine fields at impurity sites in ferromagnetic host

scientific article

Self-consistent phonon approach to thermal vibrations in model small clusters

scientific article published on 01 August 1989

Simple theory of electronic structure: Clusters to crystals

scientific article published on 01 September 1988

Sodium Superionic Conductors Based on Clusters

scientific article published on 27 December 2018

Spin conservation accounts for aluminum cluster anion reactivity pattern with O2.

scientific article

Spontaneous fragmentation of multiply charged metal clusters

scientific article published on 01 March 1987

Stability and properties of 2D porous nanosheets based on tetraoxa[8]circulene analogues

scientific article published on 9 October 2014

Stability of B12 (CN)12 (2-) : Implications for Lithium and Magnesium Ion Batteries

scientific article

Stability of clusters in two dimensions

scientific article published on 01 November 1993

Stability of doubly charged transition-metal dimers

scientific article published on 01 November 1987

Stabilization ofSi60Cage Structure

scientific article published on 2 April 2003

Stabilizing a 22 karat nanogolden cage

scientific article published in November 2009

Stable Tetra- and Penta-Anions in the Gas Phase

scientific article published on 11 July 2019

Stable three-dimensional metallic carbon with interlocking hexagons

scientific article

Storage of molecular hydrogen in B-N cage: energetics and thermal stability.

scientific article published in July 2005

Strain-Induced Spin Crossover in Phthalocyanine-Based Organometallic Sheets.

scientific article published on 12 October 2012

Structure and Properties of Egyptian Blue Monolayer Family: XCuSi4O10 (X = Ca, Sr, and Ba).

scientific article published on 14 January 2016

Structure and Properties of Polyfluoride Fn(-) Clusters (n = 3-29).

scientific article

Structure and properties of Fe(n), Fe(n)-, and Fe(n)+ clusters, n = 7-20

scientific article published on 05 October 2012

Structure and properties of Mn4Cl9: an antiferromagnetic binary hyperhalogen.

scientific article published in February 2013

Structure and properties of the aluminum borates Al(BO2)n and Al(BO2)n(-), (n = 1-4)

scientific article published on 25 November 2011

Structure and spectroscopic properties of iron oxides with the high content of oxygen: FeO(n) and FeO(n)(-) (n = 5-12)

scientific article published on 01 September 2010

Structure of SiAu16: Can a silicon atom be stabilized in a gold cage?

scientific article published on 7 December 2007

Structures of neutral and anionic Au(16) clusters revisited.

scientific article published in May 2010

Substituent-Stabilized Organic Dianions in the Gas Phase and Their Potential Use as Electrolytes in Lithium-Ion Batteries.

scientific article published on 21 June 2016

Super Atomic Clusters: Design Rules and Potential for Building Blocks of Materials

scientific article published on 29 May 2018

Superalkalis and superhalogens as building blocks of supersalts.

scientific article

Superhalogen properties of CuF(n) clusters

scientific article published in September 2009

Superhalogen properties of CumCln clusters: theory and experiment

scientific article published on 01 December 2011

Superhalogens as building blocks of halogen-free electrolytes in lithium-ion batteries.

scientific article

Superhalogens as building blocks of two-dimensional organic-inorganic hybrid perovskites for optoelectronics applications.

scientific article published on 6 October 2016

Superhalogens beget superhalogens: a case study of (BO2)n oligomers

scientific article published on 01 October 2015

Superhalogens: A Bridge between Complex Metal Hydrides and Li Ion Batteries

scientific article

Switendick criterion for stable hydrides

scientific article published on 01 May 1985

Temperature dependence of impurity resistivity due to hydrogen in metals

scientific article

The Intrinsic Ferromagnetism in a MnO2 Monolayer

scientific article published on 25 September 2013

The viability of aluminum Zintl anion moieties within magnesium-aluminum clusters.

scientific article

Theoretical Study of Hydrogen Storage in Ca-Coated Fullerenes.

scientific article published on 5 January 2009

Theoretical study of C60 as catalyst for dehydrogenation in LiBH4

scientific article published on 26 July 2011

Theoretical study of muon-induced solitons in polyacetylene

scientific article published on 01 August 1990

Theoretical study of the stability and electronic structure of Al(BH4)n=1→4 and Al(BF4)n=1→4 and their hyperhalogen behavior.

scientific article published on 24 August 2011

Theory of hydrogen pairing in yttrium

scientific article published on 01 September 1989

Theory of impurity hyperfine field systematics in ferromagnetic hosts

scientific article

Thermal stability and structural transition in Be microclusters

scientific article published on 01 September 1992

Thermal stability of supported metal clusters

scientific article published on 01 September 1993

Three-dimensional metallic boron nitride

scientific article published on 19 November 2013

Tuning electronic and magnetic properties of silicene with magnetic superhalogens.

scientific article published in November 2014

Tuning magnetic properties of Mn4 cluster with gold coating

scientific article published in 2010

Tuning magnetic properties of antiferromagnetic chains by exchange interactions: ab initio studies

scientific article published on 01 October 2015

Ultrafast coherent vibrational dynamics in dimethyl methylphosphonate radical cation.

scientific article

Unexpected stability of Al4H6: a borane analog?

scientific article

Unique reactivity of B in B[Ge9Y3]3 (Y = H, CH3, BO, CN): formation of a Lewis base

scientific article published on 06 September 2019

Valley-Polarized Quantum Anomalous Hall Effect in Ferrimagnetic Honeycomb Lattices

scientific article published on 27 July 2017

Volume dependence of the magnetic properties of alkali metals

scientific article

Yttrium-Sodium Halides as Promising Solid-State Electrolytes with High Ionic Conductivity and Stability for Na-Ion Batteries

scientific article published on 13 April 2020

Zn in the +III oxidation state.

scientific article published on 11 May 2012

ψ-Graphene: A New Metallic Allotrope of Planar Carbon with Potential Applications as Anode Materials for Lithium-Ion Batteries.

scientific article published on 29 June 2017

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