Ravindra Pandey
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(Suggest an Edit or Addition)Ravindra Pandey'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
- First-principles study of the structural, electronic, and optical properties of Ga 2 O 3 in its monoclinic and hexagonal phases (2006) (431)
- Atomically thin group v elemental films: theoretical investigations of antimonene allotropes. (2015) (365)
- Physisorption of nucleobases on graphene : Density-functional calculations (2007) (274)
- Degradation of phosphorene in air: understanding at atomic level (2015) (213)
- Electronic structure of spinel oxides: zinc aluminate and zinc gallate (1999) (199)
- First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes (2007) (166)
- Recent Advancement on the Optical Properties of Two-Dimensional Molybdenum Disulfide (MoS2) Thin Films (2015) (162)
- Electronic structure and properties of transition metal-benzene complexes. (2001) (162)
- Ice-nucleating bacteria control the order and dynamics of interfacial water (2016) (157)
- Sensitivity of Boron Nitride Nanotubes toward Biomolecules of Different Polarities (2011) (144)
- Stability and Electronic Properties of Atomistically-Engineered 2D Boron Sheets (2007) (143)
- The Unusually Stable B100 Fullerene, Structural Transitions in Boron Nanostructures, and a Comparative Study of α- and γ-Boron and Sheets (2010) (140)
- Phosphorene oxide: stability and electronic properties of a novel two-dimensional material. (2014) (138)
- Theoretical study of physisorption of nucleobases on boron nitride nanotubes: a new class of hybrid nano-biomaterials (2009) (126)
- Emergence of Chalcopyrites as Nonlinear Optical Materials (1998) (124)
- Compressibility of the high-pressure rocksalt phase of ZnO (1998) (111)
- First-principles study of strain-induced modulation of energy gaps of graphene/BN and BN bilayers (2011) (106)
- Electronic and thermodynamic properties of β-Ga2O3 (2006) (103)
- Geometry and electronic structure of Vn(Bz)m complexes. (2004) (100)
- Effect of electric field on the band structure of graphene/boron nitride and boron nitride/boron nitride bilayers (2011) (97)
- First Principles Study of Polyatomic Clusters of AlN, GaN, and InN. 1. Structure, Stability, Vibrations, and Ionization (2000) (90)
- Carbon phosphide monolayers with superior carrier mobility. (2016) (90)
- Theoretical Study of Structural and Vibrational Properties of (AlP)n, (AlAs)n, (GaP)n, (GaAs)n, (InP)n, and (InAs)n Clusters with n = 1, 2, 3 (2002) (88)
- Unique magnetic signature of transition metal atoms supported on benzene (2000) (86)
- Theoretical explanation of the uniform compressibility behavior observed in oxide spinels (2001) (83)
- Atomistic Simulation Study of Spinel Oxides: Zinc Aluminate and Zinc Gallate (2004) (82)
- Theoretical study of AlnNn, GanNn, and InnNn (n = 4, 5, 6) clusters (2002) (81)
- A theoretical study of stability, electronic, and optical properties of GeC and SnC (2000) (80)
- Ab initio study of high pressure phase transition in GaN (1994) (80)
- Stacking and electric field effects in atomically thin layers of GaN (2013) (77)
- Functionalized nanopore-embedded electrodes for rapid DNA sequencing (2007) (73)
- Hartree-Fock cluster computations of defect and perfect ionic crystal properties (1985) (72)
- Optical and electrical characterization of conducting polymer-single walled carbon nanotube composite films (2008) (71)
- Strain and electric field induced electronic properties of two-dimensional hybrid bilayers of transition-metal dichalcogenides (2014) (70)
- Molecular orbital calculations on (MgO)n and (MgO)n+ clusters (n=1–13) (1993) (69)
- Effects of extrinsic point defects in phosphorene: B, C, N, O and F Adatoms (2015) (69)
- An interatomic potential study of the properties of gallium nitride (1997) (68)
- First-principles study of the stability and electronic properties of sheets and nanotubes of elemental boron (2006) (63)
- Chemical bonding in group III nitrides. (2002) (62)
- Theoretical Study of Structural and Vibrational Properties of Al3N3, Ga3N3, and In3N3 (2001) (62)
- Two dimensional allotropes of arsenene with a wide range of high and anisotropic carrier mobility. (2018) (61)
- Calculations of Linear and Nonlinear Optical Properties of H−Silsesquioxanes (2000) (59)
- Proton and hydrogen transport through two-dimensional monolayers (2016) (59)
- Electronic structure and quantum transport properties of trilayers formed from graphene and boron nitride. (2012) (57)
- Tryptophan–Gold Nanoparticle Interaction: A First-Principles Quantum Mechanical Study (2011) (56)
- First-principles study of the optical properties of BeO in its ambient and high-pressure phases (2009) (55)
- Atomistic Modeling of Native Point Defects in Yttrium Aluminum Garnet Crystals (2004) (54)
- Stacking dependent electronic structure and transport in bilayer graphene nanoribbons (2012) (54)
- Microwave growth and tunable photoluminescence of nitrogen-doped graphene and carbon nitride quantum dots (2019) (52)
- Energetics and migration of point defects in Ga2O3 (2005) (52)
- Modulation of band gap by an applied electric field in silicene-based hetero-bilayers. (2015) (52)
- Size and edge roughness effects on thermal conductivity of pristine antimonene allotropes (2015) (52)
- Density Functional Study of Chromium Oxide Clusters: Structures, Bonding, Vibrations, and Stability (1998) (50)
- First-principles study of stability, band structure, and optical properties of the ordered Ge0.50Sn0.50 alloy (1999) (49)
- Borax‐Catalyzed and pH‐Controlled Selective Oxidation of Organic Sulfides by H2O2: An Environmentally Clean Protocol (2009) (49)
- Optical and vibrational studies of partially edge-terminated vertically aligned nanocrystalline MoS2 thin films (2013) (48)
- Strain engineering of Dirac cones in graphyne (2014) (48)
- Monolayer, Bilayer, and Heterostructures of Green Phosphorene for Water Splitting and Photovoltaics (2018) (48)
- Strain- and electric field-induced band gap modulation in nitride nanomembranes (2013) (46)
- First-Principles Study of Nanoparticle–Biomolecular Interactions: Anchoring of a (ZnO)12 Cluster on Nucleobases (2011) (44)
- Out-of-plane structural flexibility of phosphorene (2015) (43)
- Theoretical compressibilities of high-pressure ZnTe polymorphs (2003) (43)
- Sensing Based on Fano-Type Resonance Response of All-Dielectric Metamaterials (2015) (43)
- Theoretical Study of Neutral and Anionic Group III Nitride Clusters: MnNn (M = Al, Ga, and In; n = 4−6) (2003) (43)
- F-type centres and hydrogen anions in MgO: Hartree-Fock ground states (1989) (42)
- THEORETICAL STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF H-SILSESQUIOXANES (1998) (42)
- Density Functional Calculations of Small Anionic Clusters of Group III Nitrides (2003) (41)
- Atomistic Calculations of Defects in ZnGeP2. (1996) (40)
- Spin-polarized electron transport of a self-assembled organic monolayer on a Ni(111) substrate: An organic spin switch (2006) (40)
- The high-pressure phase transitions of silicon and gallium nitride : a comparative study of Hartree-Fock and density functional calculations (1996) (40)
- Structures, energetics and magnetic properties of (NiSn) n clusters with n = 1–6 (2005) (40)
- Physics and chemistry of oxidation of two‐dimensional nanomaterials by molecular oxygen (2017) (39)
- One-pot efficient synthesis of dimeric, trimeric, and tetrameric BODIPY dyes for panchromatic absorption. (2011) (39)
- Thermodynamic stability of novel boron sheet configurations. (2008) (39)
- Evolution of the properties of AlnNn clusters with size (2005) (38)
- Single electron transfer-driven multi-dimensional signal read-out function of TCNQ as an "off-the-shelf" detector for cyanide. (2013) (38)
- Structural, energetic, electronic, bonding, and vibrational properties of Ga3O, Ga3O2, Ga3O3, Ga2O3, and GaO3 clusters. (2005) (37)
- Stability and electronic properties of SiGe-based 2D layered structures (2015) (37)
- Electronic structure of high pressure phase of AlN (1993) (37)
- Can Single-Atom Change Affect Electron Transport Properties of Molecular Nanostructures such as C60 Fullerene? (2010) (37)
- Strain-mediated stability and electronic properties of WS2, Janus WSSe and WSe2 monolayers (2018) (36)
- Theoretical study of electron transport in boron nanotubes (2006) (36)
- Effect of Si doping on the electronic properties of BN monolayer. (2014) (36)
- Site specific interaction between ZnO nanoparticles and tryptophan: a first principles quantum mechanical study. (2011) (35)
- First Principles Study of Polyatomic Clusters of AlN, GaN, and InN. 2. Chemical Bonding (2000) (34)
- First principles study of neutral and anionic (medium-size) aluminum nitride clusters: AlnNn, n=7-16. (2006) (32)
- Unique electron transport in ultrathin black phosphorene: Ab-initio study (2015) (31)
- First-principles study of structural, electronic and optical properties of BaF2 in its cubic, orthorhombic and hexagonal phases (2003) (31)
- A graphene–boron nitride lateral heterostructure – a first-principles study of its growth, electronic properties, and chemical topology (2015) (30)
- Phosphorene Oxide: Stability and electronic properties of a novel 2D material (2015) (30)
- Evidence of a graphene-like Sn-sheet on a Au(111) substrate: electronic structure and transport properties from first principles calculations. (2015) (29)
- Asymmetric currents in a donor (D)-bridge (B)-acceptor (A) single molecule - revisit of the Aviram-Ratner diode (2008) (29)
- Study of structural phase transition in MgSe (1994) (29)
- Stability and Electronic Properties of 2D Nanomaterials Conjugated with Pyrazinamide Chemotherapeutic: A First-Principles Cluster Study (2016) (29)
- Metal-like Electrical Conductance in Boron Fullerenes (2010) (28)
- Nature of Interaction between Semiconducting Nanostructures and Biomolecules: Chalcogenide QDs and BNNT with DNA Molecules (2015) (28)
- Theoretical study of small clusters of indium oxide: InO, In2O,InO2,In2O2 (2010) (28)
- Pressure and electric field-induced metallization in the phase-engineered ZrX2 (X = S, Se, Te) bilayers. (2015) (28)
- Multiscale modeling of PEEK using reactive molecular dynamics modeling and micromechanics (2019) (28)
- Binding strength of sodium ions in cellulose for different water contents. (2008) (27)
- Electronic and Optical Modeling of Solar Cell Compounds CuGaSe2 and CuInSe2 (2011) (27)
- Novel spherical boron clusters and structural transition from 2D quasi-planar structures to 3D double-rings (2009) (27)
- Combination of Cyanine Behaviour and Giant Hyperpolarisability in Novel Merocyanine Dyes: Beyond the Bond Length Alternation (BLA) Paradigm. (2015) (27)
- First-principles computation of structural, elastic and magnetic properties of Ni2FeGa across the martensitic transformation (2013) (27)
- Stability and electronic properties of carbon in α-Al2O3 (2014) (26)
- Theoretical characterization of the high-pressure phases of PbF 2 (2000) (26)
- Density functional study of structural and electronic properties of cube-like MgO clusters (1995) (26)
- Electronic stability and electron transport properties of atomic wires anchored on the MoS2 monolayer. (2014) (26)
- A theoretical study of native acceptors in (1998) (25)
- First-principles intermolecular binding energies in organic molecular crystals (2004) (25)
- Interaction of metallic nanoparticles with a biologically active molecule, dopamine. (2008) (25)
- Theoretical Study of Structural and Electronic Properties of Methyl Silsesquioxanes (2002) (24)
- A theoretical study of electronic and vibrational properties of neutral, cationic, and anionic B24 clusters (2005) (24)
- Electronic properties of a pristine and NH3/NO2 adsorbed buckled arsenene monolayer (2016) (24)
- Linear and Nonlinear Optical Properties of Tricyanopropylidene-Based Merocyanine Dyes: Synergistic Experimental and Theoretical Investigations. (2018) (23)
- Structure and stability of BN microclusters: Ab initio calculations for (BN)n (n = 2–4) (1994) (22)
- Strain-driven thermodynamic stability and electronic transitions in ZnX (X = O, S, Se, and Te) monolayers (2019) (22)
- A theoretical study of vibrational properties of neutral and cationic B12 clusters (2005) (22)
- Diffusion of Water Molecules in Amorphous Silica (2012) (21)
- Optical absorbance in multilayer two-dimensional materials: Graphene and antimonene (2020) (21)
- Highly efficient (Cs8V) superatom-based spin-polarizer (2009) (21)
- A Theoretical Study of the Cluster Vibrations in Cr2O2, Cr2O3, and Cr2O4 (2000) (21)
- Urea-based constructs readily amplify and attenuate nonlinear optical activity in response to H-bonding and anion recognition. (2013) (21)
- Degradation of Alkali-Based Photocathodes from Exposure to Residual Gases: A First-Principles Study (2017) (21)
- Theoretical study of native and rare-earth defect complexes in β-PbF 2 (2000) (21)
- Theoretical study of nonpolar surfaces of aluminum nitride: Zinc blende (110) and wurtzite (101-|Am0) (1997) (20)
- First-principles study of the electronic structure of PbF2 in the cubic, orthorhombic, and hexagonal phases (2004) (20)
- MoS2 Quantum Dot: Effects of Passivation, Additional Layer, and h-BN Substrate on Its Stability and Electronic Properties (2015) (20)
- Switching Behaviors of Graphene-Boron Nitride Nanotube Heterojunctions (2015) (20)
- Transition path for the B3rB1 phase transformation in semiconductors (2000) (20)
- Novel Two-Dimensional Silica Monolayers with Tetrahedral and Octahedral Configurations (2015) (19)
- Amino-Acid-Conjugated Gold Clusters: Interaction of Alanine and Tryptophan with Au8 and Au20 (2017) (18)
- Two-Dimensional Gold Quantum Dots with Tunable Bandgaps. (2019) (18)
- Electronic conduction in a model three-terminal molecular transistor (2008) (18)
- Theoretical study of neutral and ionic states of small clusters of GamOn (m, n = 1, 2) (2004) (18)
- Study of point defects in alkaline-earth sulfides (1988) (18)
- Structural and electronic properties of CuI doped with Zn, Ga and Al (2013) (18)
- Stability and carrier transport properties of phosphorene-based polymorphic nanoribbons (2018) (17)
- Anisotropy and Transport Properties of Tubular C-BN Janus Nanostructures (2011) (17)
- Using Heterodyne-Detected Electronic Sum Frequency Generation to Probe the Electronic Structure of Buried Interfaces (2017) (17)
- Structure, Energetics, Electronic, and Hydration Properties of Neutral and Anionic Al3O6, Al3O7, and Al3O8 Clusters (2004) (17)
- First-principles study of crystalline bundles of single-walled boron nanotubes with small diameter (2008) (17)
- Density functional study of the structure, thermodynamics and electronic properties of CdGeAs2 (1999) (16)
- Vacancy assisted He-interstitial clustering and their elemental interaction at fcc-bcc semicoherent metallic interface (2018) (16)
- First-Principles Study of the Hexagonal T-Phase PdSe2 Monolayer and Its Application in Solar Cells (2020) (15)
- The phase transition and elastic and optical properties of polymorphs of CuI (2012) (15)
- Electron tunneling characteristics of a cubic quantum dot, (PbS)32. (2013) (15)
- Extracting the Density of States of Copper Phthalocyanine at the SiO2 Interface with Electronic Sum Frequency Generation. (2016) (15)
- Surfactant mediated optical properties of cytosine capped CdSe quantum dots (2010) (15)
- Engineering 2D Materials for Photocatalytic Water-Splitting from a Theoretical Perspective (2022) (15)
- Robust band gaps in the graphene/oxide heterostructure: SnO/graphene/SnO. (2018) (15)
- Simulation of point defects in high-density luminescent crystals: Oxygen in barium fluoride (1998) (15)
- Electronic Structures and Linear Optics of A2B2O5 (A ) Mg, Ca, Sr) Pyroborates (2000) (14)
- Robust magnetic domains in fluorinated ReS2₂monolayer. (2015) (14)
- Electronic structure of ceramics at the MP2 electron correlation level (1999) (14)
- Ab initio calculations for dissociative hydrogen adsorption on lithium oxide surfaces (1995) (14)
- Interaction of nucleobases with silicon nanowires: A first-principles study (2012) (14)
- Equilibrium geometry and electron detachment energies of anionic Cr2O4, Cr2O5, and Cr2O6 clusters (2004) (13)
- First principles study of Janus WSeTe monolayer and its application in photocatalytic water splitting (2021) (13)
- Theoretical study of the group-IV antisite acceptor defects in CdGeAs2 (2004) (13)
- Tunnelling characteristics of Stone–Wales defects in monolayers of Sn and group-V elements (2017) (12)
- Unprecedented intramolecular cyclization in strongly dipolar extended merocyanine dyes: A route to novel dyes with improved transparency, nonlinear optical properties and thermal stability (2016) (12)
- Electronic structure mechanism of spin-polarized electron transport in a Ni–C60–Ni system (2007) (12)
- CORRELATED HARTREE-FOCK ELECTRONIC STRUCTURE OF ZNO AND ZNS (1991) (12)
- A theoretical study of structural and electronic properties of alkaline-earth fluoride clusters (2014) (12)
- Elastic properties of MgxTi1−xB2(0⩽x⩽1)studied by first-principles calculations (2011) (12)
- Derivation of interionic potentials using embedded quantum-mechanical clusters: Cation and anion impurities in MgO (1990) (12)
- Thermoelectric properties of SnSe nanoribbons: a theoretical aspect (2016) (12)
- Bovine and human insulin adsorption at lipid monolayers: a comparison (2015) (12)
- Decoding the mechanism of the mechanical transfer of a GaN-based heterostructure via an h-BN release layer in a device configuration (2014) (11)
- A theoretical study of structural, vibrational, and electronic properties of neutral, positive, and negative indium arsenide clusters, InnAsn(n=1,2,3) (2002) (11)
- Acetylation of Aβ42 at lysine 16 disrupts amyloid formation. (2020) (11)
- Amino Acid Analogue-Conjugated BN Nanomaterials in a Solvated Phase: First Principles Study of Topology-Dependent Interactions with a Monolayer and a (5,0) Nanotube (2017) (11)
- Impurity potentials derived from embedded quantum clusters: Ag+ and Cu+ transport in alkali halides (1989) (11)
- Ab initio quantum chemical study of electron transfer in carboranes (2005) (11)
- Electronic structure calculations of substitutional and interstitial hydrogen in Nb (2012) (11)
- Magnetic properties of $$\hbox{Ni}_{13-n}\hbox{Al}_n$$ clusters with n = 0–13 (2010) (11)
- Thermodynamic and Mechanical Stability of Crystalline Phases of Li2S2 (2019) (10)
- Polarity-Induced Surface Recognition and Self-Assembly of Noncanonical DNA Nucleobases on h-BN Monolayer (2018) (10)
- Studies on phase stability, mechanical, optical and electronic properties of a new Gd2CaZnO5 phosphor system for LEDs (2014) (10)
- Coumarins: Spectroscopic measurements and first principles calculations of C4‐substituted 7‐aminocoumarins (2018) (10)
- Ice-binding site of surface-bound type III antifreeze protein partially decoupled from water. (2018) (10)
- Atomic level understanding of site-specific interactions in Polyaniline/TiO 2 composite (2015) (9)
- Spin-dependent electron transport in C and Ge doped BN monolayers. (2017) (9)
- Cure Behavior Changes and Compression of Carbon Nanotubes in Aerospace Grade Bismaleimide-Carbon Nanotube Sheet Nanocomposites (2021) (9)
- Controlling the Performance of a Three-Terminal Molecular Transistor: Conformational versus Conventional Gating (2012) (9)
- Impact of van der Waal’s interaction in the hybrid bilayer of silicene/SiC (2016) (9)
- Structure and stability of Mg-intercalated boron nanotubes and crystalline bundles (2009) (9)
- Applicability of carbon and boron nitride nanotubes as biosensors: Effect of biomolecular adsorption on the transport properties of carbon and boron nitride nanotubes (2013) (9)
- Electronic Properties of Acetaminophen Adsorbed on 2D Clusters: A First Principles Density Functional Study (2017) (9)
- Carbon-Doped Boron Nitride Nanomesh: Stability and Electronic Properties of Adsorbed Hydrogen and Oxygen (2014) (9)
- Selective Growth of Two-Dimensional Heterostructures of Gallium Selenide on Monolayer Graphene and the Thickness Dependent p- and n-Type Nature (2018) (9)
- Stability and electronic properties of polar and non-polar surfaces of CuI (2013) (9)
- Stability and electronic properties of hybrid SnO bilayers: SnO/graphene and SnO/BN (2017) (8)
- Investigation of N2 adsorption on Fe3O4(001) using ambient pressure X-ray photoelectron spectroscopy and density functional theory. (2020) (8)
- Silver tellurides: Structural, elastic, and optical properties of AgTe and Ag2Te (2019) (8)
- Hartree-Fock Cluster Computations for Ionic Crystals (1985) (8)
- First hyperpolarizability of bacteriorhodopsin, retinal and related molecules revisited (2009) (8)
- Hierarchical Self-Assembly of Noncanonical Guanine Nucleobases on Graphene (2017) (8)
- Semiconductor-to-metal phase transition in monolayer ZrS2: GGA+U study (2015) (8)
- Effect of dielectric polarization on the properties of charged point defects in insulating crystals: the nitrogen vacancy in AlN (2004) (7)
- First-Principles Study of Nucleic Acid Bases Physisorbed on Graphene (2007) (7)
- Dynamics of self-assembled cytosine nucleobases on graphene (2018) (7)
- Comparative Ab Initio study of electronic and ionic properties of lithium nitride (Li3N), lithium phosphide (Li3P), and lithium arsenide (Li3As) (1991) (7)
- The 2D-3D structural transition and chemical bonding in elemental boron nanoclusters (2005) (7)
- Interaction of silicene with amino acid analogues—from physical to chemical adsorption in gas and solvated phases (2017) (7)
- First-Principles Study of Linear and Nonlinear Optical Properties of Multi-Layered Borophene (2021) (7)
- Superior Mechanical and Electronic Properties of Novel 2D Allotropes of As and Sb Monolayers (2019) (7)
- Structural and electronic properties of neutral and ionic Ga(n)On clusters with n = 4-7. (2006) (7)
- Orientation-dependent mechanical response of graphene/BN hybrid nanostructures (2021) (6)
- Reactivity of neutral and charged B13 clusters with O2: a theoretical study. (2010) (6)
- Tailoring of the electronic property of Zn-BTC metal–organic framework via ligand functionalization: an ab initio investigation (2019) (6)
- Ab-Initio Study of Structural and Electronic Properties of -Ge Nanowires (2014) (6)
- Ab initio study of nonlinear optical properties of aromatic fused rings (2013) (6)
- Theoretical study of small clusters of indium oxide : InO , In 2 O ; InO 2 ; In 2 O 2 (2010) (6)
- Buckling in Wurtzite-Like AlN Nanostructures and Crystals: Why Nano can be Different (2008) (6)
- Geometry and quadratic nonlinearity of charge transfer complexes in solution using depolarized hyper-Rayleigh scattering. (2011) (5)
- Combined transparency and optical nonlinearity enhancement in flexible covalent multimers by operating through-space interactions between dipolar chromophores. (2014) (5)
- First-principles calculations of nonlinear optical susceptibility of inorganic materials (2001) (5)
- Mechanical Response of Polymer Epoxy/BMI Composites with Graphene and a Boron Nitride Monolayer from First Principles (2021) (5)
- Mechanical properties of 2D materials: A review on molecular dynamics based nanoindentation simulations (2022) (5)
- Implication of Mechanical Properties of Li-S Binary Compounds Obtained from the First-Principles Study (2021) (5)
- Theoretical study of sequential oxidation of clusters of gallium oxide: Ga 3 O n (n: 4-8) (2006) (5)
- Theoretical Study of Al n N n , Ga n N n , and In n N n ( n = 4, 5, 6) Clusters (2002) (5)
- Boron and Boron Carbide Materials: Nanostructures and Crystalline Solids (2009) (5)
- Geometry and quadratic nonlinearity of charge transfer complexes in solution: a theoretical study. (2011) (4)
- Spin-dependent metallic properties of a functionalized MoS2 monolayer (2016) (4)
- Implementing Reactivity in Molecular Dynamics Simulations with the Interface Force Field (IFF-R) and Other Harmonic Force Fields (2021) (4)
- Theoretical study of molecule mediated spin-polarized electron tunneling between magnetic materials (2006) (4)
- Orientation-Dependent Electronic and Mechanical Properties of Tungsten Nitride Nanosheets: Implications for Flexible Devices (2021) (4)
- Electronic Structure and Properties of Transition Metal−Benzene Complexes [J. Am. Chem. Soc. 2001, 123, 3799−3808]. (2001) (4)
- Study of photoluminescence quenching and DC conductivity measurements in polymer-SWNT composite films for various SWNT concentrations (2008) (4)
- Stability of Cu–Nb layered nanocomposite from chemical bonding (2016) (4)
- NLO properties of Si(OH)4 and Ge(OH)4 clusters (1994) (4)
- Hybridization effects on the out-of-plane electron tunneling properties of monolayers: is h-BN more conductive than graphene? (2014) (4)
- Optical characterization of single walled carbon nanotubes dispersed in sodium cholate and sodium dodecyl sulfate (2008) (4)
- Structural Energetic, Electronic, Bonding, and Vibrational Properties of Ga3O, Ga3O2, Ga3O3, Ga2O3, and GaO3 Clusters (2005) (4)
- Stability, elastic and electronic properties of a novel BN2 sheet with extended hexagons with N–N bonds (2018) (4)
- Engineering of gadofluoroprobes: Broad-spectrum applications from cancer diagnosis to therapy (2014) (4)
- Optical Properties and Raman Studies of Partially Edge Terminated Vertically Aligned Nanocrystalline MoS2 Thin Film (2013) (3)
- Theoretical study of gas and solvent phase stability and molecular adsorption of noncanonical guanine bases on graphene. (2017) (3)
- The route to highly stable MeBxNyCz molecular wheels. I. The features of preliminary results (2012) (3)
- Structure of the pyridine-chloranil complex in solution: a surprise from depolarized hyper-Rayleigh scattering measurements. (2011) (3)
- Molecular insights on the dynamic stability of peptide nucleic acid functionalized carbon and boron nitride nanotubes. (2020) (3)
- First-Principles Study of a MoS2-PbS van der Waals Heterostructure Inspired by Naturally Occurring Merelaniite (2021) (3)
- Evolution of the properties of Al(n)N(n) clusters with size. (2005) (3)
- Thermodynamic Stability of Novel Boron Sheet Configurations (2008) (3)
- Theoretical Study of Stability of Phosphorene in Air (2015) (3)
- MoS 2 Quantum Dot : E ff ects of Passivation , Additional Layer , and h ‐ BN Substrate on Its Stability and Electronic Properties (2014) (3)
- Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystal (2001) (3)
- Silicene-supported TiO2 nanostructures: a theoretical study of electronic and optical properties. (2019) (3)
- Molecular modeling of water diffusion in amorphous SiC (2005) (3)
- Versatile electronic properties of atomically layered ScO2 (2015) (3)
- Reexamination of the structure of MoO(O2)2(H2O)(hmpa), hmpa=hexamethylphosphoramide by crystallographic and theoretical means (2005) (3)
- Length‐dependence of electron transfer coupling matrix in polyene wires: Ab initio molecular orbital theory study (2009) (3)
- Stability and electronic properties of the graphene-supported FeO nanostructures including clusters and monolayer (2021) (3)
- Nitrogen vacancy and oxygen impurity in AlN: spintronic quantum dots (2009) (3)
- Ab initio electronic structure of superionic conductor Li3P (1992) (3)
- Group-V elemental monolayers: the case of antimonene (2015) (2)
- A Theoretical Study of Electronic and Vibrational Properties of Neutral , Cationic , and Anionic B 24 Clusters (2005) (2)
- Structural and Electronic Properties of Neutral and Ionic GanOn Clusters with n = 4—7 (2006) (2)
- Derivation of pair potentials from first principles and simulation of NaF clusters (1992) (2)
- Electron Transport in Boron Fullerenes (2008) (2)
- Density functional study of the structure , thermodynamics and electronic properties of CdGeAs 2 (1999) (2)
- Enhanced nonlinear optical response of graphene-based nanoflake van der Waals heterostructures (2021) (2)
- Surface Stability of WN Ultrathin Films under O2 and H2O Exposure: A First-Principles Study (2022) (2)
- Atomistic Calculations of Dopant Binding Energies in ZnGeP 2 (1997) (2)
- Ozonation of Group-IV Elemental Monolayers: A First-Principles Study (2021) (2)
- Stacking-dependent electronic properties of aluminene based multilayer van der Waals heterostructures (2020) (2)
- A Theoretical Study of the Cluster Vibrations in Cr 2 O 2 , Cr 2 O 3 , and Cr 2 O 4 (2000) (2)
- Electronic and quantum transport properties of a graphene-BN dot-ring hetero-nanostructure (2018) (2)
- Physisorption of nucleic acid bases on boron nitride nanotubes: a new class of hybrid nano-bio materials (2010) (2)
- Spectral Response of Interfacial Water at Different Lipid Monolayer Interfaces upon Interaction with Charged Gold Nanoparticles (2021) (2)
- Novel phosphorus-based 2D allotropes with ultra-high mobility (2020) (2)
- Density Functional Calculations of Small Anionic Clusters of Group III Nitrides. (2003) (2)
- Theoretical study of small clusters of manganese-doped gallium oxide: Mn(GaO)n and Mn2(GaO)n with n = 1−7 (2010) (2)
- Organic nanoclusters for nonlinear optics: from model systems to cooperative nanoassemblies with enhanced NLO responses (2009) (2)
- Electronic and optical properties of boron-based hybrid monolayers (2021) (1)
- The route to MBxNyCz molecular wheels: II. Results using accurate functionals and basis sets (2014) (1)
- Spin-dependent electron transport along a molecular wire in a metal (probe)-vacuum-molecule-metal system: the effect of the size and the shape of the probe tip (2005) (1)
- First principles study of electronic and thermoelectric performance of Li intercalated MoSe2 nanotubes (2017) (1)
- Interaction of biological matter with nanomaterials: a first-principles approach (2007) (1)
- Simulation of F-Type Centres Using Hartree-Fock Clusters (1987) (1)
- First principles study of bilayer graphene formed by zigzag nanoribbons (2015) (1)
- Theoretical Study of Structural and Vibrational Properties of Al3N3, Ga3N3, and In3N3. (2001) (1)
- Novel Metallic Crystalline Phase of Li2S3 (2019) (1)
- Optical properties of CdS0.2Se0.8:V (2003) (1)
- First principles study of trilayers of graphene-BN-graphene (2012) (1)
- Modulating the Combinatorial Target Power of MgSnN2 via RF Magnetron Sputtering for Enhanced Optoelectronic Performance: Mechanistic Insights from DFT Studies. (2023) (1)
- Stability and electronic properties of SiGe-based 2 D layered structures (2014) (1)
- Mechanism of Electrical Rectification in a Unimolecular Donor-Bridge (π)-Acceptor Diode (2007) (1)
- Modeling of the non-linear optical properties of the [GeO4] centers in silica (1994) (1)
- Ab Initio Study of Electronic Structure of RDX Molecular Crystal (1992) (1)
- Characterization of fluorine-doped magnesium oxide: A computer simulation study (1990) (1)
- Dissociative multiphoton ionization of isolated uracil and uracil-adenine complexes Journal Item (2017) (1)
- Topological insulator behavior of WS2 monolayer with square-octagon ring structure (2016) (1)
- Anisotropy of Optical and Electron Transport Properties of Atomic Ordering in CdGeAs2 (1999) (1)
- One‐Pot Efficient Synthesis of Dimeric, Trimeric, and Tetrameric BODIPY Dyes for Panchromatic Absorption. (2011) (1)
- Enhanced quantum capacitance in 3d-transition metal porphyrin functionalized graphene (2021) (1)
- Evidence of High Electron Mobility in CdGeAs 2 Single Crystals (1999) (1)
- Sequential oxidation of gallium oxide clusters - a first-principles study (2006) (0)
- Influence of anion on the quadratic nonlinearity and depolarization ratios of scattered second harmonic light from cation-π complexes. (2012) (0)
- First principles study of interaction of polymer molecules with carbon nanotubes (2020) (0)
- First Principles Study of Neutral and Anionic (Medium‐Size) Aluminum Nitride Clusters: AlnNn, n = 7—16. (2006) (0)
- Spin-Polarized Electron Transport via a C>inf /inf (2006) (0)
- Optoelectronic and photocatalytic properties of stable pentagonal B2S and B2Se monolayers (2022) (0)
- First Principles Study of Nanotubes of Boron. (2005) (0)
- Amino Acids Interaction with Boron Nitride Nanomaterials (2016) (0)
- Spin-Valve Effect in a Ni-C60-Ni Device (2006) (0)
- An Investigation of Heat Transfer and Fluid Flow Analysis of An Artificially Roughness of Solar Air Heater with Combination of Triangular and Pentagon Ribs on The Absorber Plate Based on CFD (Computational Fluid Dynamics)” (2020) (0)
- Theoretical Study of Spin-Polarized Electron Tunneling via C$_{60}$ Molecules (2006) (0)
- Defect energy calculations of alkali chlorides using Ab initio potentials (1993) (0)
- Is graphene more conductive than h-BN? (2014) (0)
- Intact transfer of GaN-based devices via an h-BN release layer: insights from first-principles study (2014) (0)
- High Current Rectification on Graphene-Boron Nitride Nanotube Heterojunctions. (2014) (0)
- Band Structure and Electronic Properties of Lithium Phosphide Li 3 P (1990) (0)
- Theoretical Study of Structural and Vibrational Properties of Al 3 N 3 , Ga 3< (2001) (0)
- metallic properties of a functionalized MoS 2 monolayer † (2016) (0)
- Interaction of Nucleobases with Semiconducting Nanotubes and Nanocages: Does the Solvent Matter? (2013) (0)
- Fundamental Understanding of Probe-Target Molecular Interactions and Electronic Response for Nanoarchitecture-Based Real-Time Chemical and Biological Detection System (2013) (0)
- Novel Two-Dimensional Silica Monolayers with Tetrahedral and Octahedral Con fi gurations (2015) (0)
- Surface Stability of Wn Ultrathin Films Under O 2 and H 2O Exposure: A First-Principles Study (2021) (0)
- Conformational and Voltage Gating in a Molecular Three Terminal Device (2011) (0)
- Probing The Equilibrium Geometry Of Weakly Interacting Systems In Solution By Hyper-Rayleigh Scattering (2011) (0)
- Electronic transport in graphene-based heterostructures (2013) (0)
- Asymmetric modulation of band structures of graphene fluoride by electric field: A DFT study (2012) (0)
- Hydrogen Trapping in Carbon-Doped $h$-BN/Rh(111) Nanomesh (2014) (0)
- Semiconducting group-V elemental layers: the case of antimonene (2015) (0)
- Stacking and electric field effects on the electronic properties of the layered GaN (2013) (0)
- Novel Electronic Properties of Si-Doped Boron Nitride Monolayers (2014) (0)
- Modeling of the Properties of Dopants in the NLO Semiconductor CdGeAs2 (1999) (0)
- Ab initio calculations for hydrogen adsorption on lithium oxide surfaces (1994) (0)
- First-Principles Study of Atomistically Engineered 2D-Boron Sheets (2006) (0)
- First principles study of the optical response of Au 8 cluster conjugated with methionine, tryptophan, and tryptophyl‐methionine dipeptide (2021) (0)
- MODELING ELECTRONIC DEFECTS USING EMBEDDED QUANTUM CLUSTER METHODOLOGY (1991) (0)
- Microscopic insight into molecular orbital gating (2014) (0)
- Simulation of Isovalent Impurities in Magnesium Oxide Using Hartree-Fock Clusters (1989) (0)
- Interaction of nanomaterials with biological molecules: Manganese and dopamine (2008) (0)
- Simulation of electron conduction in a prototypical three-terminal molecular transistor (2009) (0)
- DNA-CNT interaction - a density functional approach (2006) (0)
- Electronic Transport in B- and N-doped Fullerenes: BC$_{59}, $BC$_{60}$, NC$_{59 }$ and NC$_{60}$ (2010) (0)
- Raman and Infrared spectra of (BaF2)n (n=1-6) clusters (2015) (0)
- Probing the excited state dynamics in perinone molecules for photovoltaic applications using transient absorption spectroscopy. (2023) (0)
- Electronic Structures and Linear Optics of A2B2O5 (A: Mg, Ca, Sr) Pyroborates. (2001) (0)
- Electronic and Optical Modeling of Solar Cell Compounds CuGaSe 2 and CuInSe 2 (2011) (0)
- International Symposium on the Frontiers in Nanoscale Science, Technology and Education Held in Cochin, India, 16-19 August 2006 (2007) (0)
- First principles study of transport properties of pristine and passivated bilayer graphene nanoribbons (2011) (0)
- Author ' s personal copy The route to MB x N y C z molecular wheels : II . Results using accurate functionals and basis sets (2014) (0)
- Microscopic insight into molecular orbital gating (2014) (0)
- Understanding the properties of hexagonal Semiconduncting Nanomembranes (2012) (0)
- Unravelling the Mechanism behind Charge Reversal at Silica Nanoparticle-Model Cell Membrane Interfaces. (2023) (0)
- First-principles study of the spin-polarized electron tunneling in a self-assembled molecular BDT monolayer (2005) (0)
- RPSUHVVLELOLW \ RI WKH KLJK SUHVVXUH URFNVDOW SKDVH RI = Q 2 (1998) (0)
- Amino acids conjugated gold clusters: Interaction of Au 8 and Au 20 clusters with Tryptophan and Alanine in the gas and aqueous phases (2018) (0)
- Detection of bio-molecules of different polarities by Boron Nitride Nanotoube (2012) (0)
- {\it First principles} study of Crystalline Bundles of Single-Walled Boron Nanotubes (2007) (0)
- Borax-Catalyzed and pH-Controlled Selective Oxidation of Organic Sulfides by H2O2: An Environmentally Clean Protocol. (2009) (0)
- Spin nano-diodes based on doped hexagonal BN (2019) (0)
- Equilibrium geometry and electron detachment energies of anionic Cr 2 O 4 , Cr 2 O 5 , and Cr 2 O 6 clusters (2004) (0)
- IFF-R Models to Accurately Simulate Stress-Strain and Failure Porperties of Carbon Allotropes and Polymer Composites (2020) (0)
- Optical Properties of CdS 0.2 Se 0.8 :V (2003) (0)
- A simulation study for the ground state configuration of the (F+ 2)∗ center in NaF:Mg (1998) (0)
- Is Electron Transport In Boron Nanotube Ballistic (2006) (0)
- Conformation vs voltage gating in a molecular transistor: A first-principles quantum chemical study (2012) (0)
- SIMULATING VACANCY, IMPURITY AND ELECTRONIC DEFECT STATES IN MGO, LICL AND LA2CUO4 USING QUANTUM CLUSTER AND CLASSICAL LATTICE SIMULATION TECHNIQUES IN A CONSISTENT MANNER (1990) (0)
- DNA-CNT interaction from density functional theory (2006) (0)
- Theoretical Study of Neutral and Ionic States of Small Clusters of GamOn (m, n = 1, 2). (2005) (0)
- Molecular perspective on water structure and motion at the surface of climate-active ice nucleating proteins (2014) (0)
- Theoretical study of gallium oxide clusters (2005) (0)
- Vibrational spectra of (BaF2)n (n=1-6) clusters (2016) (0)
- First-principles study of electric field effect on GaN bi- and trilayers (2013) (0)
- First-principles study of bio-conjugated ultra-thin silicon nanowires: Interaction with a PNA-RNA double helix (2013) (0)
- Interaction of metallic clusters with biologically active curcumin molecules (2015) (0)
- Site dependent tunable bandgap in organic-inorganic hybrid structure Polyaniline/TiO$_2$ cluster : A first principle study (2015) (0)
- Electron transport properties of PAl12-based cluster complexes (2021) (0)
- STABILITY, ELECTRONIC STRUCTURE, AND MAGNETIC PROPERTIES OF TRANSITION METAL ATOMS SUPPORTED ON ORGANIC TEMPLATES (2000) (0)
- \textit{Ab initio} investigation of the electronic properties of Hg$_{\mathrm{m}}$Te$_{\mathrm{n}}$ clusters (2014) (0)
- Point-defects in magnesium sulfide (1994) (0)
- Optical and Electronic Properties of Oxide Spinels. (1998) (0)
- Electronic structure of the V- and related centres in alkaline earth oxides (2016) (0)
- Electronic Structure Calculations of Static Hyper(Polarizabilities) of Substrate-Supported Group-IV and -V Elemental Monolayers (2023) (0)
- Length-Dependence of Electron Transfer in Conjugated Molecular Wires (2007) (0)
- Probing of Charge Transfer States at Buried Organic Interfaces with Even-Order Spectroscopy (2016) (0)
- Spin-Polarized Electron Transport via a C60Molecule (2006) (0)
- Stability and Electronic properties of Ultra-thin Metallic nanowires on MoS$_{2}$ monolayer (2014) (0)
- Theoretical Study of Buckling in Phosphorene (2015) (0)
- Measuring the electronic structure of buried organic semiconductor interfaces (Conference Presentation) (2017) (0)
- Length and Structure Dependence of Electron Transport in Organic Molecules (2009) (0)
- Switching Behaviors of Graphene- Boron Nitride Nanotube (2015) (0)
- Energetics and electronic properties of Pt wires of different topologies on monolayer MoSe2 (2016) (0)
- Carbon Phosphide Monolayers: Novel 2D Materials (2016) (0)
- A Theoretical Study of Structural, Electronic and Vibrational Properties of Small Fluoride Clusters (2014) (0)
- &RPSUHVVLELOLW\RIWKHKLJKSUHVVXUHURFNVDOWSKDVHRI =Q2 (1998) (0)
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