Purusottam Jena
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Computer Science
Purusottam Jena's Degrees
- PhD Computer Science Stanford University
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(Suggest an Edit or Addition)Purusottam Jena's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Penta-graphene: A new carbon allotrope (2015) (916)
- Materials for Hydrogen Storage: Past, Present, and Future (2011) (812)
- Ferromagnetism in semihydrogenated graphene sheet. (2009) (693)
- Clustering of Ti on a C60 surface and its effect on hydrogen storage. (2005) (589)
- Physics and Chemistry of Finite Systems: From Clusters to Crystals (1992) (487)
- Physics and chemistry of small clusters (1987) (471)
- First-principles study of hydrogen storage on Li12C60. (2006) (455)
- Hydrogen interactions with defects in crystalline solids (1992) (418)
- Structures and Phase Transition of a MoS2 Monolayer (2014) (402)
- Zinc Vacancy induced magnetism in ZnO thin films and nanowires (2008) (370)
- Super Atomic Clusters: Design Rules and Potential for Building Blocks of Materials. (2018) (307)
- Evolution of the electronic structure and properties of neutral and charged aluminum clusters: A comprehensive analysis (1999) (282)
- Electronic and magnetic properties of a BN sheet decorated with hydrogen and fluorine (2009) (249)
- Beyond the Periodic Table of Elements: The Role of Superatoms. (2013) (208)
- Carbon nanomaterials as catalysts for hydrogen uptake and release in NaAlH4. (2009) (202)
- Clusters: a bridge across the disciplines of physics and chemistry. (2006) (199)
- Exfoliating biocompatible ferromagnetic Cr-trihalide monolayers. (2016) (194)
- Potential of AlN nanostructures as hydrogen storage materials. (2009) (193)
- Magic numbers in metallo-inorganic clusters: chromium encapsulated in silicon cages. (2002) (192)
- Electronic structures and bonding of graphyne sheet and its BN analog. (2011) (177)
- Direct observation of key reaction intermediates on gold clusters. (2003) (176)
- Electronic structure and properties of transition metal-benzene complexes. (2001) (162)
- Electric field enhanced hydrogen storage on polarizable materials substrates (2010) (160)
- The Intrinsic Ferromagnetism in a MnO2 Monolayer. (2013) (147)
- ψ-Graphene: A New Metallic Allotrope of Planar Carbon with Potential Applications as Anode Materials for Lithium-Ion Batteries. (2017) (146)
- Spin Conservation Accounts for Aluminum Cluster Anion Reactivity Pattern with O2 (2008) (144)
- Functionalized Graphitic Carbon Nitride for Efficient Energy Storage (2013) (144)
- Unexpected Stability of Al4H6: A Borane Analog? (2007) (143)
- Beyond Graphitic Carbon Nitride: Nitrogen-Rich Penta-CN2 Sheet (2016) (141)
- Optical properties of Ti3SiC2 and Ti4AlN3 (2008) (134)
- Atomically Thin Transition-Metal Dinitrides: High-Temperature Ferromagnetism and Half-Metallicity. (2015) (131)
- Hyperhalogens: discovery of a new class of highly electronegative species. (2010) (128)
- Three-dimensional metallic boron nitride. (2013) (118)
- Giant magnetic moments of nitrogen-doped Mn clusters and their relevance to ferromagnetism in Mn-doped GaN. (2002) (118)
- Hydrogen storage and the 18-electron rule. (2006) (115)
- Ac conductivity and dielectric relaxation in ionically conducting soda–lime–silicate glasses (2008) (114)
- Theoretical Study of Hydrogen Storage in Ca-Coated Fullerenes. (2009) (114)
- Stable three-dimensional metallic carbon with interlocking hexagons (2013) (112)
- Systematic Study of Oxo, Peroxo, and Superoxo Isomers of 3d-Metal Dioxides and Their Anions (2000) (110)
- Superalkalis and superhalogens as building blocks of supersalts. (2014) (107)
- Carrier-mediated Ferromagnetism in N Co-doped (Zn, Mn)O (10 0) Thin Film (2004) (105)
- Origin of the unusual stability of MnO4 (1999) (105)
- Structure and bonding of Au5M (M=Na, Mg, Al, Si, P, and S) clusters (2006) (103)
- Geometry and electronic structure of Vn(Bz)m complexes. (2004) (100)
- Electronic structure and properties of hydrogen in metals (1983) (100)
- Superhalogens as building blocks of halogen-free electrolytes in lithium-ion batteries. (2014) (99)
- The rise of two‐dimensional van der Waals ferroelectrics (2018) (95)
- Superhalogen Properties of Fluorinated Coinage Metal Clusters (2010) (93)
- Lattice thermal conductivity of penta-graphene (2016) (93)
- Appearance of bulk properties in small tungsten oxide clusters. (2004) (92)
- Storage of molecular hydrogen in B-N cage: energetics and thermal stability. (2005) (91)
- Interactions of Au cluster anions with oxygen. (2004) (91)
- Role of catalysts in dehydrogenation of MgH2 nanoclusters (2008) (89)
- Physics of Nickel Clusters: Energetics and Equilibrium Geometries (1997) (89)
- Ferromagnetism in Mn-doped GaN nanowires. (2005) (87)
- Physics of Nickel Clusters. 2. Electronic Structure and Magnetic Properties (1998) (86)
- Unique magnetic signature of transition metal atoms supported on benzene (2000) (86)
- Temperature Dependence of Electric Field Gradients in Noncubic Metals (1976) (86)
- Highly selective CO2/CH4 gas uptake by a halogen-decorated borazine-linked polymer (2012) (85)
- Electronic structure of chromium oxides, CrOn- and CrOn (n=1-5) from photoelectron spectroscopy and density functional theory calculations (2001) (84)
- ANOMALOUS MAGNETISM IN SMALL MN CLUSTERS (1998) (83)
- Electronic structure of hydrogen in simple metals (1978) (82)
- Functionalized heterofullerenes for hydrogen storage (2009) (81)
- Atomic and electronic structures of neutral and charged boron and boron-rich clusters (1997) (81)
- Clusters: a bridge across the disciplines of environment, materials science, and biology. (2006) (81)
- Electronic signature of the magicity and ionic bonding in Al13X (X = Li-K) clusters (2002) (80)
- Manganese-based magnetic superhalogens. (2011) (79)
- Li-rich antiperovskite superionic conductors based on cluster ions (2017) (79)
- Magnetic properties of transition-metal-doped Zn1?xTxO (T=Cr, Mn, Fe, Co, and Ni) thin films with and without intrinsic defects: A density functional study (2009) (78)
- Designing ionic solids from metallic clusters (1994) (77)
- Tuning the band gap and magnetic properties of BN sheets impregnated with graphene flakes (2011) (77)
- ELECTRONIC STRUCTURE AND MAGNETISM OF RHN (N=2-13) CLUSTERS (1999) (77)
- Stabilization of Si60 cage structure. (2003) (76)
- Electronic, Magnetic, and Geometric Structure of Metallo-Carbohedrenes (1992) (73)
- Closo-alanes (Al4H4, AlnHn+2, 4 <or= n <or= 8): a new chapter in aluminum hydride chemistry. (2007) (73)
- Hydroxyl-decorated graphene systems as candidates for organic metal-free ferroelectrics, multiferroics, and high-performance proton battery cathode materials (2013) (73)
- Vacancy-mediated hydrogen desorption in NaAlH4 (2005) (71)
- Hydrogen Uptake by an Alkali Metal Ion (1992) (70)
- Super-ion inspired colorful hybrid perovskite solar cells. (2016) (70)
- Electronic Structure of the 3d Metal Monoxide Anions (2000) (70)
- Borane derivatives: a new class of super- and hyperhalogens. (2011) (69)
- EVOLUTION OF BONDING IN ALNN CLUSTERS : A TRANSITION FROM NONMETALLIC TO METALLIC CHARACTER (1998) (69)
- Single Pd atoms in activated carbon fibers and their contribution to hydrogen storage (2011) (69)
- Equilibrium Geometry, Stability, and Magnetic Properties of Small MnO Clusters (1999) (68)
- Simultaneous Detection and Removal of Formaldehyde at Room Temperature: Janus Au@ZnO@ZIF-8 Nanoparticles (2017) (68)
- Anomalous behavior of atomic hydrogen interacting with gold clusters. (2003) (67)
- A New Silicon Phase with Direct Band Gap and Novel Optoelectronic Properties (2015) (67)
- RELATIONSHIP BETWEEN MAGNETISM, TOPOLOGY, AND REACTIVITY OF RH CLUSTERS (1997) (66)
- Quantum anomalous Hall effect in ferromagnetic transition metal halides (2016) (66)
- Structure and stability of BF3∗F and AlF3∗F superhalogens (1998) (65)
- Periodic table of 3d-metal dimers and their ions. (2004) (65)
- Enhanced Carbon Dioxide Capture from Landfill Gas Using Bifunctionalized Benzimidazole-Linked Polymers. (2016) (65)
- Theoretical study of the stability and electronic structure of Al(BH4)n=1→4 and Al(BF4)n=1→4 and their hyperhalogen behavior. (2011) (64)
- AlH3 and Al2H6 : magic clusters with unmagical properties (2001) (63)
- ATOMIC AND ELECTRONIC STRUCTURE OF NEUTRAL AND CHARGED SINOM CLUSTERS (1998) (63)
- Mechanistic Insight into Photocatalytic Pathways of MIL-100(Fe)/TiO2 Composites. (2019) (62)
- Lithium-doped triazine-based graphitic C3N4 sheet for hydrogen storage at ambient temperature (2014) (62)
- Exceptional Thermoelectric Properties of Layered GeAs2 (2017) (61)
- Role of titanium in hydrogen desorption in crystalline sodium alanate (2005) (61)
- Stability of B12 (CN)12 (2-) : Implications for Lithium and Magnesium Ion Batteries. (2016) (61)
- Ferromagnetism in Mn-doped GaN: From clusters to crystals (2002) (60)
- Electric Field Enhanced Hydrogen Storage on BN Sheet (2009) (58)
- First-principles calculations of metal stabilized Si20 cages (2002) (58)
- Clusters: a bridge between disciplines. (2006) (57)
- Synthesis and characterization of highly porous borazine-linked polymers and their performance in hydrogen storage application (2011) (57)
- Tuning magnetic properties of graphene nanoribbons with topological line defects: From antiferromagnetic to ferromagnetic (2012) (56)
- Electronic structure of substoichiometric Fe-Al intermetallics (2002) (56)
- Theoretical study of deep-defect states in bulk PbTe and in thin films (2007) (55)
- Interpretation of hyperfine fields in concentrated ferromagnetic alloys (1974) (55)
- Quantum chemical study of adhesion at the SiC/Al interface (1988) (55)
- Molecular Origin of Properties of Organic-Inorganic Hybrid Perovskites: The Big Picture from Small Clusters. (2016) (55)
- Comment on "Combinatorial search for optimal hydrogen-storage nanomaterials based on polymers". (2006) (54)
- Stability and magnetic properties of iron atoms encapsulated in Si clusters (2003) (54)
- Structure and stability of the AlX and AlX− species (1999) (54)
- Equilibrium geometries, electronic structure and magnetic properties of small manganese clusters (1998) (54)
- Body-Centered Tetragonal C16 : A Novel Topological Node-Line Semimetallic Carbon Composed of Tetrarings. (2017) (54)
- Electronic structure and bonding of Au on a SiO2 cluster: a nanobullet for tumors. (2004) (53)
- A systematic study of neutral and charged 3d-metal trioxides and tetraoxides. (2011) (53)
- Ferromagnetism in Cr-doped GaN: A first-principles calculation (2002) (52)
- Patterning Graphitic C-N Sheets into a Kagome Lattice for Magnetic Materials. (2013) (52)
- Isomers of Al{sub 13} clusters and their interaction with alkali atoms (2000) (52)
- Magnetism and Energetics of Mn Doped ZnO (10 0) Thin Film (2004) (51)
- Evidence for a new class of solids. First-principles study of K(Al13) (1996) (51)
- Boosting the Curie Temperature of Two-Dimensional Semiconducting CrI3 Monolayer through van der Waals Heterostructures (2019) (51)
- Strain-Induced Spin Crossover in Phthalocyanine-Based Organometallic Sheets. (2012) (51)
- ELECTRONIC STRUCTURE AND PROPERTIES OF FEON AND FEON- CLUSTERS (1999) (50)
- Giant Magnetic Moments and Magnetic Bistability of Stoichiomatric MnO Clusters (1998) (50)
- Structures and photoelectron spectroscopy of Cu(n)(BO2)m-(n, m=1, 2) clusters: observation of hyperhalogen behavior. (2011) (49)
- Magic rule for Al(n)H(m) magic clusters. (2007) (49)
- New insights into carbon dioxide interactions with benzimidazole-linked polymers. (2014) (49)
- Equilibrium structure and bonding of small iron–carbon clusters (1996) (49)
- Competition between linear and cyclic structures in monochromium carbide clusters CrCn- and CrCn (n = 2-8): a photoelectron spectroscopy and density functional study. (2004) (49)
- Effect of Au coating on the magnetic and structural properties of Fe nanoclusters for use in biomedical applications: A density-functional theory study (2006) (48)
- Structure and properties of Fe(n), Fe(n)-, and Fe(n)+ clusters, n = 7-20. (2012) (48)
- Structure of SiAu16: can a silicon atom be stabilized in a gold cage? (2007) (48)
- Penta-BCN: A New Ternary Pentagonal Monolayer with Intrinsic Piezoelectricity. (2020) (48)
- Superhalogen properties of CuF(n) clusters. (2009) (48)
- Polyol-Mediated Synthesis of Ultrafine TiO2 Nanocrystals and Tailored Physiochemical Properties by Ni Doping (2009) (48)
- Ferromagnetic and Half-Metallic FeC2 Monolayer Containing C2 Dimers. (2016) (47)
- Energetics and electronic structure of carbon doped aluminum clusters (2001) (47)
- Magnetic coupling between Cr atoms doped at bulk and surface sites of ZnO (2005) (47)
- Structure and properties of the aluminum borates Al(BO2)n and Al(BO2)n−, (n = 1–4) (2012) (47)
- A recipe for designing molecules with ever-increasing electron affinities. (2012) (47)
- SiTe monolayers: Si-based analogues of phosphorene (2016) (46)
- FeO 4 : A unique example of a closed-shell cluster mimicking a superhalogen (1999) (46)
- Organo-Zintl Clusters [P7R4]: A New Class of Superalkalis. (2016) (46)
- Dehydrogenation Mechanism in Catalyst-activated MgH2 (2006) (46)
- Origin of the unusual stability of B12 and B13(+) clusters. (2009) (46)
- ABINITIO CALCULATION OF INTER-ATOMIC POTENTIALS AND ELECTRONIC-PROPERTIES OF A SIMPLE METAL-AL (1981) (46)
- Au(CN)n complexes: superhalogens with pseudohalogen as building blocks. (2011) (45)
- Density Functional Theory Study of the Interaction of Hydrogen with Li6C60. (2012) (45)
- Negative ions of transition metal-halogen clusters. (2010) (45)
- Multiferroic materials based on organic transition-metal molecular nanowires. (2012) (44)
- ( BAl 12 )Cs:mA cluster-assembled solid (1997) (44)
- Synthesis, Characterization, and Atomistic Modeling of Stabilized Highly Pyrophoric Al(BH_4)_3 via the Formation of the Hypersalt K[Al(BH_4)_4] (2013) (44)
- Potential candidates for hyperhalogens: a comparative study of BO2, AlO2, and VO3 species. (2011) (43)
- Multidecker Organometallic Complexes for Hydrogen Storage (2008) (43)
- Experimental and theoretical study of the photoelectron spectra of MnOx−(x=1–3) clusters (2000) (43)
- Thermodynamics of small nickel clusters (1998) (43)
- Rational design of super-alkalis and their role in CO2 activation. (2017) (43)
- Ferrimagnetism in Mn7 cluster (2003) (43)
- Complex metal borohydrides: multifunctional materials for energy storage and conversion (2016) (42)
- Models of electronic structure of hydrogen in metals: Pd-H (1979) (41)
- Antiferromagnetic coupling driven by bond length contraction near the Ga1-xMnxN film surface. (2004) (41)
- Superhalogen properties of CumCln clusters: theory and experiment. (2011) (41)
- Structure and properties of Mn4Cl9: an antiferromagnetic binary hyperhalogen. (2013) (41)
- Geometry, electronic structure, and energetics of copper-doped aluminum clusters (2001) (41)
- Structure and magnetic properties of Fe-Ni clusters (2001) (40)
- Caging of Ni clusters by benzene molecules and its effect on the magnetism of Ni clusters (2002) (39)
- First-principles study of magnetic properties in V-doped ZnO (2007) (39)
- Zn in the +III oxidation state. (2012) (39)
- First-principles study of interaction of molecular hydrogen with Li-doped carbon nanotube peapod structures (2008) (39)
- Aluminum Zintl anion moieties within sodium aluminum clusters. (2014) (38)
- Experimental and theoretical studies on inorganic magic clusters : M4X6 (M = W, Mo, X = O, S) (2004) (38)
- Origin of the unusual properties of Au(n)(BO2) clusters. (2010) (38)
- Tetragonal C24: a topological nodal-surface semimetal with potential as an anode material for sodium ion batteries (2019) (38)
- Electronic structure and transport properties of Fe–Al alloys (2000) (38)
- High-temperature superconductivity in heavily N- or B-doped graphene (2015) (37)
- Reactivity of hydrogen with open and closed shell clusters (1994) (37)
- Enhanced Hydrogen Storage on Li Functionalized BC3 Nanotube (2011) (37)
- Ferromagnetic GaN--Cr Nanowires. (2005) (37)
- Structure and properties of Ni7 cluster isomers (1996) (36)
- Alkalization of aluminum clusters (2000) (36)
- Electron-Distribution Around a Magnetic Impurity in a Nonmagnetic Host (1973) (36)
- Intrinsic ferromagnetism in two-dimensional carbon structures: Triangular graphene nanoflakes linked by carbon chains (2011) (36)
- Basic Research Needs for the Hydrogen Economy. Report of the Basic Energy Sciences Workshop on Hydrogen Production, Storage and Use, May 13-15, 2003 (2004) (36)
- Designing New Materials Using Atomic Clusters (1999) (35)
- Electronic structure and properties of isoelectronic magic clusters: Al13X (X=H,Au,Li,Na,K,Rb,Cs). (2010) (35)
- Superhalogens: A Bridge between Complex Metal Hydrides and Li Ion Batteries. (2015) (35)
- New Phosphorene Allotropes Containing Ridges with 2- and 4-Coordination (2015) (34)
- Tailoring Li adsorption on graphene (2014) (33)
- Isomerism and Novel Magnetic Order in Mn13 Cluster (1999) (33)
- The viability of aluminum Zintl anion moieties within magnesium-aluminum clusters. (2014) (33)
- A new 3D Dirac nodal-line semi-metallic graphene monolith for lithium ion battery anode materials (2018) (32)
- Magnetism in ZnO nanowire with Fe/Co codoping: First-principles density functional calculations (2010) (32)
- Equilibrium geometries, magic numbers and electronic structure of small carbon clusters (1986) (32)
- Ligand induced ferromagnetism in ZnO nanostructures. (2008) (32)
- Structure and spectroscopic properties of iron oxides with the high content of oxygen: FeO(n) and FeO(n)(-) (n = 5-12). (2010) (32)
- A novel strategy for reversible hydrogen storage in Ca(BH4)2. (2015) (32)
- NEGATIVE CONDUCTION-ELECTRON CONTRIBUTION TO THE FIELD GRADIENT IN BERYLLIUM. (1972) (31)
- Electrical Control of Magnetic Phase Transition in a Type-I Multiferroic Double-Metal Trihalide Monolayer. (2020) (31)
- Observation of a spin-protected high-energy isomer of Al4N− cluster (1999) (31)
- Unambiguous assignment of the ground state of a nearly degenerate cluster (2000) (31)
- Ground state structures and photoelectron spectroscopy of [Com(coronene)]- complexes. (2007) (31)
- First-principles studies of the geometry and energetics of the Si 36 cluster (2003) (31)
- Thermodynamics and kinetics of 2D g-GeC monolayer as an anode materials for Li/Na-ion batteries (2021) (31)
- Electronic structure and binding energies of hydrogen-decorated vacancies in Ni (1997) (30)
- Sc-phthalocyanine sheet: Promising material for hydrogen storage (2011) (30)
- Sodium Superionic Conductors Based on Clusters. (2018) (30)
- Structures of neutral and anionic Au(16) clusters revisited. (2010) (30)
- A new C=C embedded porphyrin sheet with superior oxygen reduction performance (2015) (29)
- Oxidation of CO on Fe2O3 model surfaces (2007) (29)
- Clustering of Cr in GaN nanotubes and the onset of ferrimagnetic order (2006) (29)
- Nitrogen-induced magnetic transition in small chromium clusters (2003) (29)
- 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. (2013) (29)
- Effect of Ti and metal vacancies on the electronic structure, stability, and dehydrogenation of Na3AlH6 : Supercell band-structure formalism and gradient-corrected density-functional theory (2006) (29)
- Monoclinic C16: sp2-sp3 hybridized nodal-line semimetal protected by PT-symmetry (2018) (28)
- Relationship between photoelectron spectroscopy and the magnetic moment of Ni 7 clusters (2001) (28)
- Electric quadrupole moments and electron affinities of atoms from H to Cl: a coupled-cluster study (1998) (28)
- N-doped ZnO thin films and nanowires: energetics, impurity distribution and magnetism (2009) (28)
- Reaction Intermediates during the Dehydrogenation of Metal Borohydrides: A Cluster Perspective (2010) (28)
- Quantum Phase Transition in Germanene and Stanene Bilayer: From Normal Metal to Topological Insulator. (2016) (28)
- Electronic and magnetic properties of manganese and iron atoms decorated with BO2 superhalogens. (2013) (27)
- Origin of the Anatase to Rutile Conversion of Metal-Doped TiO2 (2009) (27)
- Superhalogens as building blocks of two-dimensional organic-inorganic hybrid perovskites for optoelectronics applications. (2016) (27)
- Theoretical Study on Gold-Coated Iron Oxide Nanostructure: Magnetism and Bioselectivity for Amino Acids (2007) (27)
- Stability and properties of 2D porous nanosheets based on tetraoxa[8]circulene analogues. (2014) (27)
- Electronic structure and chemical bonding of 3d-metal dimers ScX, X=Sc-Zn (2001) (27)
- Magic numbers in supported metal clusters (1997) (27)
- First-principles study of hydrogen adsorption in metal-doped COF-10. (2010) (26)
- Hyperfine-field distribution in Fe 3 Si 1-x Al x alloys and a theoretical interpretation (1979) (26)
- DFT study of structure and binding energies of Fe-corannulene complex. (2005) (26)
- Fragmentation channels and their relationship to magic number studies of microclusters (1986) (26)
- Effect of sequential oxidation on the electronic structure of tungsten clusters (2004) (25)
- Tuning electronic and magnetic properties of silicene with magnetic superhalogens. (2014) (25)
- Superhalogen-based lithium superionic conductors (2017) (25)
- Rational Design of Porous Nodal-Line Semimetallic Carbon for K-Ion Battery Anode Material. (2019) (25)
- Self-consistent screening of a positive muon in a spin-polarized electron gas (1978) (25)
- Electric-Field Gradient at Cu Nuclei Due to an Interstitial Positive Muon (1978) (24)
- Communications: Chain and double-ring polymeric structures: Observation of Al(n)H(3n+1) (-) (n=4-8) and Al(4)H(14) (-). (2010) (24)
- Spectroscopy of Nin(benzene)m anion complexes (2002) (24)
- Nitrate superhalogens as building blocks of hypersalts. (2013) (24)
- Dehydrogenation from 3d-transition-metal-doped NaAlH4 : Prediction of catalysts (2007) (24)
- Design of Janus nanoparticles with atomic precision: tungsten-doped gold nanostructures. (2008) (24)
- Ferromagnetism in Al1−xCrxN thin films by density functional calculations (2006) (24)
- Evolution of the electronic structure of Be clusters. (2005) (24)
- B12(SCN)12–: An Ultrastable Weakly Coordinating Dianion (2017) (23)
- Functionalized boranes for hydrogen storage. (2012) (23)
- Erratum: Electron-hole droplets and impurity band states in heavily doped Si(P): Photoluminescence experiments and theory (1976) (23)
- Structure, Stability, and Property Modulations of Stoichiometric Graphene Oxide (2013) (23)
- Theory of Nuclear Quadrupole Interaction in Nontransition Metals—Magnesium (1973) (23)
- Positron annihilation in small metal voids (1977) (23)
- Science and Technology of Atomically Engineered Materials (1996) (22)
- Density functional study of neutral and anionic AlOn and ScOn with high oxygen content (2011) (22)
- Dilute magnetic III-V semiconductor spintronics materials : A first-principles approach (2006) (22)
- First-principles study of magnetism in (112̄0) Zn1−xMnxO thin film (2004) (22)
- Yttrium-Sodium Halides as Promising Solid-State Electrolytes with High Ionic Conductivity and Stability for Na Ion Battery. (2020) (22)
- Theoretical study of C60 as catalyst for dehydrogenation in LiBH4 (2011) (22)
- Self-consistent determination of Hubbard U for explaining the anomalous magnetism of the Gd13 cluster (2014) (21)
- Interactions of a Mn atom with halogen atoms and stability of its half-filled 3d-shell. (2011) (21)
- Valley-Polarized Quantum Anomalous Hall Effect in Ferrimagnetic Honeycomb Lattices. (2017) (21)
- Chemisorption of atomic and molecular oxygen on Au and Ag cluster anions: discrimination of different isomers (2004) (21)
- Unique magnetic coupling between Mn doped stannaspherenes Mn@Sn12 (2008) (21)
- Conserved Vibrational Coherence in the Ultrafast Rearrangement of 2-Nitrotoluene Radical Cation. (2019) (21)
- Unusual Magnetic Properties of Functionalized Graphene Nanoribbons (2013) (21)
- Hydrogen storage in organometallic structures grafted on silsesquioxanes (2007) (21)
- Cluster-Inspired Design of High-Capacity Anode for Li-Ion Batteries (2016) (21)
- Reverse isotope effect on the superconductivity of PdH, PdD, and PdT (1995) (21)
- Like Charges Attract? (2016) (21)
- Search for “quadrupole-bound” anions. I (1999) (21)
- N-doped peanut-shaped carbon nanotubes for efficient CO2 electrocatalytic reduction (2019) (21)
- Origin of the anomalous magnetic behavior of the Fe13+ cluster (2012) (21)
- Hole trapping in LixNi1-xO (1990) (20)
- Hyperfine field systematics of nonmagnetic ions in ferromagnetic alloys (1978) (20)
- Theory of spin polarization around an interstitial positive muon in ferromagnetic materials (1976) (20)
- Thermodynamical stability of CH3ONO and CH3ONO-: A coupled-cluster and Hartree-Fock-density-functional-theory study (1999) (20)
- Magnetism of free and supported vanadium clusters (1997) (20)
- Al13H-: hydrogen atom site selectivity and the shell model. (2009) (20)
- Interaction of gas molecules with Ti-benzene complexes. (2008) (19)
- Unique Spectroscopic Signature of Nearly Degenerate Isomers of Au(CN)3 Anion (2011) (19)
- Competition between surface chemisorption and cage formation in Fe12O12 clusters (2013) (19)
- Structure and Properties of Egyptian Blue Monolayer Family: XCuSi4O10 (X = Ca, Sr, and Ba). (2016) (19)
- Aromatic superhalogens. (2014) (19)
- Photoelectron spectroscopic and theoretical studies of Fe(m)-(coronene)n (m=1,2, n=1,2) complexes. (2008) (18)
- First-Principles Study of Hydrogen Storage on Li 12 C 60 (2006) (18)
- Structural Patterns in Carbon Chemisorption on an Icosahedral 2 Iron Cluster (2012) (18)
- Porphyrin-based porous sheet: Optoelectronic properties and hydrogen storage (2015) (18)
- Electronic and Nuclear-Magnetic-Resonance Properties of the Liquid Metals (1972) (18)
- Magnetic bistability of supported Mn clusters (1997) (18)
- Clusters and nano-assemblies : physical and biological systems (2005) (18)
- Dynamics and instabilities near the glass transition: From clusters to crystals (1998) (18)
- Experimental and Theoretical Analysis of Fast Lithium Ionic Conduction in a LiBH4–C60 Nanocomposite (2014) (18)
- Evolution of superhalogen properties in PtCl(n) clusters. (2012) (18)
- Structure, stability and superhalogen properties of sodium and magnesium borohydrides (2013) (18)
- Review of modification strategies in emerging inorganic solid-state electrolytes for lithium, sodium, and potassium batteries (2022) (18)
- Mg-doped GaN nanostructures: Energetics, magnetism, and H2 adsorption (2009) (17)
- Giant magnetocrystalline anisotropy of 5d transition metal-based phthalocyanine sheet. (2015) (17)
- A 3D porous honeycomb carbon as Na-ion battery anode material with high capacity, excellent rate performance, and robust stability (2020) (17)
- Erratum: ``Assembling crystals from clusters'' [Phys. Rev. Lett. 69, 1664 (1992)] (1993) (17)
- Ti-doped nano-porous graphene: A material for hydrogen storage and sensor (2011) (17)
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- Dehydrogenation in catalyst activated MgH$_{2}$ (2006) (0)
- Thermodynamical stability of CH 3 ONO and CH 3 ONO-: A coupled-cluster and Hartree-Fock-density-functional-theory study (2017) (0)
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- Quantum anomalous Hall effect in ferromagnetic Ru iodide monolayer (2017) (0)
- B and C doped Cuboctohedral Mn 13 Clusters with Giant Magnetic Moments (2013) (0)
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- Cover Picture: Colossal Stability of Gas‐Phase Trianions: Super‐Pnictogens (Angew. Chem. Int. Ed. 43/2017) (2017) (0)
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- Theory of Hyperfine Fields in Ferromagnetic-Alloys (1974) (0)
- Electronic structure and properties of designer clusters and cluster-assemblies (1995) (0)
- Proceedings of the Science and Technology of Atomically Engineered Materials, Richmond, Virginia, USA, Oct 30-Nov 4, 1995 (1996) (0)
- Electronic and Structural Properties of Caged Metal Clusters (1994) (0)
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- Pressure-induced Jahn-Teller axis switching in Cu(pyz)F$_2$(H$_2$O)$_2$? (2011) (0)
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- Chemisorption of CO, NO, N_2, and H 2 on Neutral and Charged Ni Clusters (1996) (0)
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- Electronic structure and bonding of Au on SiO$_2$ cluster: A nano bullet for tumor (2005) (0)
- Inside Cover: Stable Tetra‐ and Penta‐Anions in the Gas Phase (Angew. Chem. Int. Ed. 33/2019) (2019) (0)
- Microscopic probes of high-temperature superconductivity. Final report (1992) (0)
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- Role of Valence Electrons in the Structure and Properties of Microclusters (1992) (0)
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- Superalkalis as building blocks of noble-metal-free CO$_{\mathrm{2}}$ activation (2017) (0)
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- Magnetic Coupling Between Cr Atoms: From Clusters to Thin Films (2009) (0)
- Strusture and Properties of Nitrogen Doped Small Cr Clusters (2003) (0)
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- The Search for New High-Energy-Density Materials (2014) (0)
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- Theoretical Predictions of the Vibrational Frequencies of Singlet Li4 (1987) (0)
- Heavily Tungsten Doped Sodium Thioantimonate Solid State Electrolytes with Exceptionally Low Activation Energy for Ionic Diffusion (2021) (0)
- Magnetic Properties of Ni Clusters (1997) (0)
- New Olivine-Based Cathode Materials (2019) (0)
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- NANOSYSTEMS PENTA-GRAPHENE : A NEW CARBON ALLOTROPE (2016) (0)
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- Roadmap for the Synthesis of Exotic 2D Metastable Carbon using Topologically Assembled Precursors (2019) (0)
- Atomic-level Design of Water-resistant Hybrid Perovskites with Optimal Band Gap for Solar Cells (2017) (0)
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- Electron-Hole Liquids in Stressed Ge and Many-Body Theories (1990) (0)
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- International Symposium on Clusters and Nanostructures (Energy, Environment, and Health) (2011) (0)
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- Clusters and Cluster Reactions (1996) (0)
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- Titelbild: Colossal Stability of Gas-Phase Trianions: Super-Pnictogens (Angew. Chem. 43/2017) (2017) (0)
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- Unusual Properties of Al_2H_6 (2000) (0)
- Structure and Bonding of FeC n Clusters (1996) (0)
- Superatom‐Based Ferroelectrics (2021) (0)
- CHARGE-STATE STABILITY OF NI-IMPURITIES AND CU-IMPURITIES IN MGO (1990) (0)
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- Cluster and nanostructure interfaces : Richmond, Virginia, USA 25-28 October 1999 (2000) (0)
- A novel semi-metallic allotrope of carbon (2019) (0)
- Borane derivatives: A New Class of Superhalogens (2012) (0)
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- Activities and whereabouts of transition metal atom catalysts in MgH2 nanoclusters (2007) (0)
- Stability and magnetism in FeC$_{\mathrm{2}}$ monolayer (2017) (0)
- Theoretical Models for Adsorption and Diffusion of In on Cu(100) (1990) (0)
- Functionalized 2D atomic sheets with new properties (2011) (0)
- Light element based low dimensional compounds with penta-structure (2017) (0)
- STABILITY, ELECTRONIC STRUCTURE, AND MAGNETIC PROPERTIES OF TRANSITION METAL ATOMS SUPPORTED ON ORGANIC TEMPLATES (2000) (0)
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