Sean Smith
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Computational chemist
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Sean Smith chemistry Degrees
Chemistry
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Chemistry
Sean Smith 's Degrees
- PhD Chemistry University of California, Berkeley
- Masters Chemical Engineering Stanford University
Why Is Sean Smith Influential?
(Suggest an Edit or Addition)According to Wikipedia, Sean Smith is the director of NCI Australia with a conjoint position of professor of computational nanomaterials science and technology at the Australian National University . Education and research Smith received a BSc and PhD in chemistry at University of Canterbury in Christchurch, New Zealand before postdoctoral work at University of California, Berkeley and the University of Göttingen .
Sean Smith '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
- Anatase TiO2 single crystals with a large percentage of reactive facets (2008) (3470)
- Unique electronic structure induced high photoreactivity of sulfur-doped graphitic C3N4. (2010) (1660)
- Solvothermal synthesis and photoreactivity of anatase TiO(2) nanosheets with dominant {001} facets. (2009) (1178)
- Theory of Unimolecular and Recombination Reactions (1990) (1116)
- Nanoporous graphitic-C3N4@carbon metal-free electrocatalysts for highly efficient oxygen reduction. (2011) (863)
- Phosphorene: Fabrication, Properties, and Applications. (2015) (583)
- Hybrid graphene and graphitic carbon nitride nanocomposite: gap opening, electron-hole puddle, interfacial charge transfer, and enhanced visible light response. (2012) (502)
- Isolated Diatomic Ni-Fe Metal-Nitrogen Sites for Synergistic Electroreduction of CO2. (2019) (457)
- Understanding the enhancement in photoelectrochemical properties of photocatalytically prepared TiO2-reduced graphene oxide composite (2011) (402)
- Carbon-based nanomaterials for removal of chemical and biological contaminants from water: A review of mechanisms and applications (2015) (393)
- Nanosized anatase TiO2 single crystals for enhanced photocatalytic activity. (2010) (363)
- Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification. (2011) (293)
- Multifunctional porous graphene for nanoelectronics and hydrogen storage: new properties revealed by first principle calculations. (2010) (287)
- Band-to-Band Visible-Light Photon Excitation and Photoactivity Induced by Homogeneous Nitrogen Doping in Layered Titanates (2009) (266)
- Hybrid Graphene/Titania Nanocomposite: Interface Charge Transfer, Hole Doping, and Sensitization for Visible Light Response. (2011) (245)
- Titania-water interactions: a review of theoretical studies (2010) (239)
- First-principles prediction of metal-free magnetism and intrinsic half-metallicity in graphitic carbon nitride. (2012) (228)
- Higher charge/discharge rates of lithium-ions across engineered TiO2 surfaces leads to enhanced battery performance. (2010) (203)
- Structural and Electronic Properties of Layered Arsenic and Antimony Arsenide (2015) (195)
- Single Mo1(Cr1) Atom on Nitrogen-Doped Graphene Enables Highly Selective Electroreduction of Nitrogen into Ammonia (2019) (184)
- Ultrasmall Water‐Soluble and Biocompatible Magnetic Iron Oxide Nanoparticles as Positive and Negative Dual Contrast Agents (2012) (171)
- First-principle studies of electronic structure and C-doping effect in boron nitride nanoribbon (2007) (163)
- Boosting Oxygen Evolution Reaction by Creating Both Metal Ion and Lattice‐Oxygen Active Sites in a Complex Oxide (2019) (162)
- Dots versus antidots: computational exploration of structure, magnetism, and half-metallicity in boron-nitride nanostructures. (2009) (161)
- Lithium‐Catalyzed Dehydrogenation of Ammonia Borane within Mesoporous Carbon Framework for Chemical Hydrogen Storage (2009) (146)
- Unusual synergistic effect in layered Ruddlesden−Popper oxide enables ultrafast hydrogen evolution (2019) (143)
- Free radical modelling studies during the UK TORCH Campaign in summer 2003 (2006) (135)
- Ozone photochemistry and elevated isoprene during the UK heatwave of august 2003 (2006) (135)
- Bond selection in the photoisomerization reaction of anionic green fluorescent protein and kindling fluorescent protein chromophore models. (2008) (130)
- N‐Doped CsTaWO6 as a New Photocatalyst for Hydrogen Production from Water Splitting Under Solar Irradiation (2011) (120)
- Metallic and carbon nanotube-catalyzed coupling of hydrogenation in magnesium. (2007) (120)
- Iodine doped anatase TiO2 photocatalyst with ultra-long visible light response: correlation between geometric/electronic structures and mechanisms (2009) (119)
- Surface-induced orientation control of CuPc molecules for the epitaxial growth of highly ordered organic crystals on graphene. (2013) (116)
- A Janus MoSSe monolayer: a superior and strain-sensitive gas sensing material (2019) (110)
- Sulfur doped anatase TiO2 single crystals with a high percentage of {0 0 1} facets. (2010) (109)
- Photodissociation of benzene under collision-free conditions: an ab initio/Rice-Ramsperger-Kassel-Marcus study. (2004) (107)
- Efficient Promotion of Anatase TiO2 Photocatalysis via Bifunctional Surface-Terminating Ti−O−B−N Structures (2009) (106)
- High activity and durability of novel perovskite electrocatalysts for water oxidation (2015) (104)
- Direct insights into the role of epoxy groups on cobalt sites for acidic H2O2 production (2020) (103)
- The role of Ti as a catalyst for the dissociation of hydrogen on a Mg(0001) surface. (2005) (102)
- Anisotropic Ripple Deformation in Phosphorene. (2014) (100)
- Concentrations of OH and HO 2 radicals during NAMBLEX: measurements and steady state analysis (2005) (97)
- Hydrogen Incorporation and Storage in Well-Defined Nanocrystals of Anatase Titanium Dioxide (2011) (92)
- Hydrogen spillover mechanism on a Pd-doped Mg surface as revealed by ab initio density functional calculation. (2007) (91)
- Electroreduction of CO2 to CO on a Mesoporous Carbon Catalyst with Progressively Removed Nitrogen Moieties (2018) (91)
- C-BN single-walled nanotubes from hybrid connection of BN/C nanoribbons: prediction by ab initio density functional calculations. (2009) (91)
- Processable Surface Modification of Nickel-Heteroatom (N, S) Bridge Sites for Promoted Alkaline Hydrogen Evolution. (2018) (89)
- The isotopic effects of deuteration on optoelectronic properties of conducting polymers (2014) (89)
- A comparative study of lysozyme adsorption with graphene, graphene oxide, and single-walled carbon nanotubes: Potential environmental applications (2014) (89)
- Implanting Ni-O-VOx sites into Cu-doped Ni for low-overpotential alkaline hydrogen evolution (2020) (88)
- First principle studies of zigzag AlN nanoribbon (2009) (88)
- New Family of Quantum Spin Hall Insulators in Two-dimensional Transition-Metal Halide with Large Nontrivial Band Gaps. (2015) (85)
- Modelling carbon membranes for gas and isotope separation. (2013) (83)
- The calculation of vibrational eigenstates by MINRES filter diagonalization (1997) (81)
- Photocatalytic Hydrogen Production from Water Using N-Doped Ba5Ta4O15 under Solar Irradiation (2011) (81)
- Mg-based nanocomposites with high capacity and fast kinetics for hydrogen storage. (2006) (80)
- Formation and Migration of Oxygen Vacancies in SrCoO3 and Their Effect on Oxygen Evolution Reactions (2016) (79)
- The effect of pH on PAMAM dendrimer-siRNA complexation: endosomal considerations as determined by molecular dynamics simulation. (2011) (78)
- Asymmetrically decorated, doped porous graphene as an effective membrane for hydrogen isotope separation (2012) (77)
- A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy (2011) (73)
- State-to-state reactive differential cross sections for the H+H2-->H2+H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DIFFREALWAVE. (2006) (72)
- The 2.1A crystal structure of the far-red fluorescent protein HcRed: inherent conformational flexibility of the chromophore. (2005) (71)
- Single-phase perovskite oxide with super-exchange induced atomic-scale synergistic active centers enables ultrafast hydrogen evolution (2020) (70)
- The North Atlantic Marine Boundary Layer Experiment (NAMBLEX). Overview of the campaign held at Mace Head, Ireland, in summer 2002 (2005) (70)
- Angular momentum conservation in unimolecular and recombination reactions (1988) (66)
- Borophene as a Promising Material for Charge-Modulated Switchable CO2 Capture. (2017) (66)
- Extraordinary water adsorption characteristics of graphene oxide† †Electronic supplementary information (ESI) available: Materials and Methods. Fig. S1 to S7. Table S1. See DOI: 10.1039/c8sc00545a (2017) (65)
- Structural effects on the oxidation of HCOOH by bismuth-modified Pt(111) electrodes with (100) monatomic steps (1999) (62)
- Interfacing BiVO4 with Reduced Graphene Oxide for Enhanced Photoactivity: A Tale of Facet Dependence of Electron Shuttling. (2016) (62)
- Tungsten based electrocatalyst for fuel cell applications (2007) (61)
- The controlled disassembly of mesostructured perovskites as an avenue to fabricating high performance nanohybrid catalysts (2017) (60)
- Radiationless decay of red fluorescent protein chromophore models via twisted intramolecular charge-transfer states. (2007) (60)
- First-principle studies of the formation and diffusion of hydrogen vacancies in magnesium hydride (2007) (59)
- Preparation of new sulfur-doped and sulfur/nitrogen co-doped CsTaWO6 photocatalysts for hydrogen production from water under visible light (2011) (59)
- Phosphine vapor-assisted construction of heterostructured Ni2P/NiTe2 catalysts for efficient hydrogen evolution (2020) (58)
- Surface Reconstruction of Ultrathin Palladium Nanosheets during Electrocatalytic CO2 Reduction. (2020) (57)
- Atomically Dispersed Indium Sites for Selective CO2 Electroreduction to Formic Acid. (2021) (57)
- Nitrogen doping in ion-exchangeable layered tantalate towards visible-light induced water oxidation. (2011) (57)
- Template-Directed Rapid Synthesis of Pd-Based Ultrathin Porous Intermetallic Nanosheets for Efficient Oxygen Reduction. (2021) (56)
- Electronic Functionality in Graphene-Based Nanoarchitectures: Discovery and Design via First-Principles Modeling. (2011) (56)
- A density functional theory study of CO2 and N2 adsorption on aluminium nitride single walled nanotubes (2010) (56)
- Intrinsic ORR Activity Enhancement of Pt Atomic Sites by Engineering d-Band Center via Local Coordination Tuning. (2021) (55)
- On the mechanism of gas adsorption for pristine, defective and functionalized graphene. (2016) (55)
- Ab initio studies of hydrogen desorption from low index magnesium hydride surface (2006) (54)
- Unimolecular Reaction Dynamics (2002) (53)
- Isolated Diatomic Ni‐Fe Metal–Nitrogen Sites for Synergistic Electroreduction of CO 2 (2019) (53)
- Statistical modeling of ion–molecule electrostatic capture (1992) (53)
- Conductive Graphitic Carbon Nitride as an Ideal Material for Electrocatalytically Switchable CO2 Capture (2015) (52)
- Convergent proton-transfer photocycles violate mirror-image symmetry in a key melanin monomer. (2007) (52)
- Super-Exchange Interaction Induced Overall Optimization in Ferromagnetic Perovskite Oxides Enables Ultrafast Water Oxidation. (2019) (52)
- Catalytic effects of subsurface carbon in the chemisorption of hydrogen on a Mg(0001) surface: an ab-initio study. (2006) (52)
- Electrocatalytically switchable CO2 capture: first principle computational exploration of carbon nanotubes with pyridinic nitrogen. (2014) (51)
- Van der Waals-corrected density functional theory: benchmarking for hydrogen–nanotube and nanotube–nanotube interactions (2005) (50)
- p-Doped Graphene/Graphitic Carbon Nitride Hybrid Electrocatalysts: Unraveling Charge Transfer Mechanisms for Enhanced Hydrogen Evolution Reaction Performance (2016) (50)
- Strong Interaction between Gold and Anatase TiO2(001) Predicted by First Principle Studies (2012) (50)
- Controllable CO2 electrocatalytic reduction via ferroelectric switching on single atom anchored In2Se3 monolayer (2021) (49)
- Isolated copper–tin atomic interfaces tuning electrocatalytic CO2 conversion (2021) (49)
- On the microscopic mechanism of carbon gasification: a theoretical study (2004) (49)
- Adsorption of carbon dioxide and nitrogen on single-layer aluminum nitride nanostructures studied by density functional theory (2010) (48)
- The relationship between recombination, chemical activation and unimolecular dissociation rate coefficients (1989) (48)
- Exceptional Optoelectronic Properties of Hydrogenated Bilayer Silicene (2014) (48)
- Structure, dynamics, and energetics of siRNA-cationic vector complexation: a molecular dynamics study. (2010) (46)
- N,P co-coordinated Fe species embedded in carbon hollow spheres for oxygen electrocatalysis (2019) (46)
- Structural effects on the oxidation of HCOOH by bismuth modified Pt(111) electrodes with (110) monatomic steps (1999) (45)
- Conductive Boron-Doped Graphene as an Ideal Material for Electrocatalytically Switchable and High-Capacity Hydrogen Storage. (2016) (45)
- Tungsten Oxide/Carbide Surface Heterojunction Catalyst with High Hydrogen Evolution Activity (2020) (45)
- First-principle study of adsorption of hydrogen on Ti-doped Mg(0001) surface. (2006) (44)
- Structure and dynamics of multiple cationic vectors-siRNA complexation by all-atomic molecular dynamics simulations. (2010) (43)
- Atom motion of Cu and Co in Cu damascene lines with a CoWP cap (2004) (43)
- Direct measurements of OH and other product yields from the HO 2 + CH 3 C(O)O 2 reaction (2015) (43)
- Lattice distortion oriented angular self-assembly of monolayer titania sheets. (2011) (43)
- Boosting oxygen evolution reaction by activation of lattice‐oxygen sites in layered Ruddlesden‐Popper oxide (2020) (42)
- Diluted magnetic semiconductor nanowires prepared by the solution-liquid-solid method. (2010) (42)
- Mobile Polaronic States in α-MoO3: An ab Initio Investigation of the Role of Oxygen Vacancies and Alkali Ions. (2016) (42)
- Role of charge in destabilizing AlH4 and BH4 complex anions for hydrogen storage applications : Ab initio density functional calculations (2006) (41)
- Comparative study of hydrogen storage in Li- and K-doped carbon materials––theoretically revisited (2004) (41)
- Layered Graphene-Hexagonal BN Nanocomposites: Experimentally Feasible Approach to Charge-Induced Switchable CO2 Capture. (2015) (39)
- The dynamics of the H(+) + D(2) reaction: a comparison of quantum mechanical wavepacket, quasi-classical and statistical-quasi-classical results. (2010) (39)
- DIFFREALWAVE: A parallel real wavepacket code for the quantum mechanical calculation of reactive state-to-state differential cross sections in atom plus diatom collisions (2008) (38)
- Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides (2014) (38)
- Kinetics of Bromide Oxidation by (Oxalato)Oxodiperoxomolybdate(VI) (1994) (37)
- A single-Pt-atom-on-Ru-nanoparticle electrocatalyst for CO-resilient methanol oxidation (2022) (37)
- Stacking-Dependent Interlayer Magnetic Coupling in 2D CrI3/CrGeTe3 Nanostructures for Spintronics (2019) (36)
- The origin of low workfunctions in OH terminated MXenes. (2017) (36)
- Antipoisoning Nickel–Carbon Electrocatalyst for Practical Electrochemical CO2 Reduction to CO (2019) (36)
- Calculation of quantum resonance energies and lifetimes via quasi-minimum residual filter diagonalization (1998) (35)
- Kinetic isotope effect for ground state proton transfer in the green fluorescent protein: a quantum-kinetic model. (2009) (35)
- Unimolecular decomposition of a polyatomic ion in a variable-temperature selected-ion-flow-drift tube: experiment and theoretical interpretation (1990) (34)
- Charge Modulation in Graphitic Carbon Nitride as a Switchable Approach to High-Capacity Hydrogen Storage. (2015) (34)
- Intercalation of Sulfonate into Layered Double Hydroxide: Comparison of Simulation with Experiment (2009) (34)
- Synthesis and Characterization of Colloidal Core–Shell Semiconductor Nanowires (2010) (34)
- Full Iterative Solution of the Two-Dimensional Master Equation for Thermal Unimolecular Reactions (1996) (34)
- Ab initio modelling of basal plane oxidation of graphenes and implications for modelling char combustion (2002) (34)
- Confinement of Ionic Liquids at Single-Ni-Sites Boost Electroreduction of CO2 in Aqueous Electrolytes (2020) (32)
- Angular momentum conservation in multichannel unimolecular reactions (1988) (32)
- Numerical study of hydrogenic effective mass theory for an impurity P donor in Si in the presence of an electric field and interfaces (2003) (32)
- Sulfur-dopants promoted electroreduction of CO2 over coordinatively unsaturated Ni-N2 moieties. (2021) (32)
- A formation mechanism of oxygen vacancies in a MnO2 monolayer: a DFT + U study. (2011) (32)
- Tetragonal bismuth bilayer: a stable and robust quantum spin hall insulator (2015) (31)
- The pressure dependence of ion–molecule association rate coefficients (1989) (31)
- Poison Formation upon the Dissociative Adsorption of Formic Acid on Bismuth-Modified Stepped Platinum Electrodes (2000) (31)
- Entropy barriers to proton transfer (1991) (31)
- Integral and differential cross sections for the S(1D)+HD reaction employing the ground adiabatic electronic state. (2009) (31)
- The Role of Atomic Vacancy on Water Dissociation over Titanium Dioxide Nanosheet: A Density Functional Theory Study (2012) (31)
- Angular‐momentum resolution in transitional‐mode state counting for loose transition states (1992) (30)
- MODEL REAL-TIME QUANTUM DYNAMICAL SIMULATIONS OF PROTON TRANSFER IN THE GREEN FLUORESCENT PROTEIN (GFP) (2007) (30)
- Light-Induced Synergistic Multidefect Sites on TiO2/SiO2 Composites for Catalytic Dehydrogenation (2019) (29)
- Versatile electrocatalytic processes realized by Ni, Co and Fe alloyed core coordinated carbon shells (2019) (28)
- EFFECTS OF THE ELECTROLYTE IDENTITY AND THE PRESENCE OF ANIONS ON THE REDOX BEHAVIOR OF IRREVERSIBLY ADSORBED BISMUTH ON PT(111) (1998) (28)
- Calculation of product state distributions from resonance decay via Lanczos subspace filter diagonalization: Application to HO2 (2001) (28)
- An Ultra-Long-Life Flexible Lithium-Sulfur Battery with Lithium Cloth Anode and Polysulfone-Functionalized Separator. (2020) (28)
- Kinetic modelling of molecular hydrogen transport in microporous carbon materials. (2011) (28)
- Bandgap narrowing of titanium oxide nanosheets: homogeneous doping of molecular iodine for improved photoreactivity (2011) (28)
- Understanding the high activity of mildly reduced graphene oxide electrocatalysts in oxygen reduction to hydrogen peroxide (2019) (27)
- Lanczos subspace filter diagonalization: Homogeneous recursive filtering and a low-storage method for the calculation of matrix elements (2001) (27)
- Encapsulated Silicene: A Robust Large-Gap Topological Insulator. (2015) (27)
- The catalytic role of an isolated-Ti atom in the hydrogenation of Ti-doped Al(001) surface : An ab initio density functional theory calculation (2007) (27)
- Study of the H+O2 reaction by means of quantum mechanical and statistical approaches: the dynamics on two different potential energy surfaces. (2008) (27)
- Pressure-dependent calibration of the OH and HO 2 channels of a FAGE HO x instrument using the Highly Instrumented Reactor for Atmospheric Chemistry (HIRAC) (2014) (27)
- Oxygen vacancy induced structural variations of exfoliated monolayer MnO2 sheets (2010) (26)
- A structural basis for the pH-dependent increase in fluorescence efficiency of chromoproteins. (2007) (26)
- Modulation Doping of Silicon using Aluminium-induced Acceptor States in Silicon Dioxide (2016) (26)
- Modulating Pt-O-Pt atomic clusters with isolated cobalt atoms for enhanced hydrogen evolution catalysis (2022) (26)
- Exact and truncated Coriolis coupling calculations for the S(1D)+HD reaction employing the ground adiabatic electronic state. (2010) (26)
- Electrocatalytic Reduction of Carbon Dioxide to Methane on Single Transition Metal Atoms Supported on a Defective Boron Nitride Monolayer: First Principle Study (2018) (26)
- Tailored Brownmillerite Oxide Catalyst with Multiple Electronic Functionalities Enables Ultrafast Water Oxidation (2021) (26)
- Multiple hydrogen-bonded complexes based on 2-ureido-4[1H]-pyrimidinone: a theoretical study. (2011) (26)
- Microscopic rate coefficients in reactions with flexible transition states: Analysis of the transitional-mode sum of states (1991) (25)
- High-performance polymer photovoltaics based on rationally designed fullerene acceptors (2013) (25)
- Production and loss of HC3N in interstellar clouds: some relevant laboratory measurements (1986) (25)
- QM/MM studies of structural and energetic properties of the far-red fluorescent protein HcRed. (2010) (24)
- Variational transition state theory : a simple model for dissociation and recombination reactions of small species (1991) (24)
- Pyrite-type ruthenium disulfide with tunable disorder and defects enables ultra-efficient overall water splitting (2019) (24)
- The role of V2O5 on the dehydrogenation and hydrogenation in magnesium hydride: An ab initio study (2008) (24)
- Application of differential electrochemical mass spectrometry to the electrocatalytic oxidation of formic acid at a modified Bi/Pt electrode surface (2003) (24)
- Theoretical investigation of the potential energy surface for the NH2+NO reaction via density functional theory and ab initio molecular electronic structure theory (1997) (24)
- OH-initiated oxidation of toluene. 1. Quantum chemistry investigation of the reaction path. (2007) (24)
- Growth and Electrochemical Characterization of Carbon Nanospike Thin Film Electrodes (2014) (24)
- Half metallicity in finite-length zigzag single walled carbon nanotube : A first-principle prediction (2008) (24)
- A master equation model for bimolecular reaction via multi-well isomerizing intermediates (2000) (23)
- Microscopic reaction rates in ion/molecule reactions: effects of uncoupled modes (1989) (23)
- Chemically modified ribbon edge stimulated H2 dissociation: a first-principles computational study. (2013) (23)
- Anatomy of the S(1D) + H2 reaction: the dynamics on two new potential energy surfaces from quantum dynamics calculations. (2011) (23)
- Efficient time-independent wave packet scattering calculations within a Lanczos subspace: H+O2 (J=0) state-to-state reaction probabilities (2002) (22)
- The effect of Fe doping on adsorption of CO2/N2 within carbon nanotubes: a density functional theory study with dispersion corrections (2009) (22)
- Regulating electron transfer over asymmetric low-spin Co(II) for highly selective electrocatalysis (2022) (22)
- Hexagonal boron nitride and graphene in-plane heterostructures: An experimentally feasible approach to charge-induced switchable CO 2 capture (2016) (22)
- Electronic Regulation of Ni Single Atom by Confined Ni Nanoparticles for Energy-Efficient CO2 Electroreduction. (2022) (22)
- Charge carrier exchange at chemically modified graphene edges: A density functional theory study (2012) (22)
- State-to-state reaction probabilities for the H+O2(v,j)-->O+OH(v',j') reaction on three potential energy surfaces. (2007) (22)
- Computational design of two-dimensional nanomaterials for charge modulated CO2/H2 capture and/or storage (2017) (22)
- How to achieve maximum charge carrier loading on heteroatom-substituted graphene nanoribbon edges: density functional theory study (2012) (21)
- Theoretical study of two states reactivity of methane activation on iron atom and iron dimer (2012) (21)
- Formation of single-walled carbon nanotube via the interaction of graphene nanoribbons: ab initio density functional calculations. (2007) (21)
- Non-equilibrium dynamics, materials and structures for hot carrier solar cells: a detailed review (2020) (21)
- Charge-controlled switchable H2 storage on conductive borophene nanosheet (2019) (21)
- Structured water in polyelectrolyte dendrimers: understanding small angle neutron scattering results through atomistic simulation. (2012) (21)
- The simulation of outgoing-wave boundary conditions via a symmetrically damped, Hermitian Hamiltonian operator (1997) (21)
- Dots versus antidots : computational exploration of structure, magnetism, and half-metallicity in boron−nitride nanostructures (2009) (20)
- Calculation of bound and resonance states of HO2 for nonzero total angular momentum (2003) (20)
- Temperature Dependence of Rate Coefficients and Branching Ratios for the NH2 + NO Reaction via Microcanonical Variational Transition State Theory (1996) (20)
- The mechanism of cyclization in chromophore maturation of green fluorescent protein: a theoretical study. (2010) (20)
- Efficient Water Splitting Actualized through an Electrochemistry-Induced Hetero-Structured Antiperovskite/(Oxy)Hydroxide Hybrid. (2020) (20)
- Autocatalytic Surface Reduction‐Assisted Synthesis of PtW Ultrathin Alloy Nanowires for Highly Efficient Hydrogen Evolution Reaction (2022) (20)
- Structures, Energetics, and Electronic Properties of Layered Materials and Nanotubes of Cadmium Chalcogenides (2013) (20)
- Quantum dynamical study of the O(1D)+HCl reaction employing three electronic state potential energy surfaces. (2008) (20)
- Chebyshev real wave packet propagation: H+O2 (J=0) state-to-state reactive scattering calculations (2002) (19)
- Interaction of water with the fluorine-covered anatase TiO2(001) surface (2011) (19)
- The Elimination of Lanczos Ghosting Effects by MINRES Filter Diagonalization (1998) (19)
- Alkyl nitrate photochemistry during the tropospheric organic chemistry experiment (2010) (19)
- Rapid Algorithms for Microcanonical Variational Rice-Ramsperger-Kassel-Marcus Theory (1993) (19)
- Isomerization mechanism of the HcRed fluorescent protein chromophore. (2012) (19)
- Peculiarity of Two Thermodynamically-Stable Morphologies and Their Impact on the Efficiency of Small Molecule Bulk Heterojunction Solar Cells (2015) (18)
- Light, Catalyst, Activation: Boosting Catalytic Oxygen Activation Using a Light Pretreatment Approach (2017) (18)
- Mechanistic aspects of proton chain transfer in the green fluorescent protein. Part II. A comparison of minimal quantum chemical models. (2007) (18)
- Dynamical Interactions of 5-Fluorouracil Drug with Dendritic Peptide Vectors: The Impact of Dendrimer Generation, Charge, Counterions, and Structured Water. (2016) (18)
- Mechanistic aspects of proton chain transfer: a computational study for the green fluorescent protein chromophore. (2006) (18)
- Addition of diazomethane to armchair single-walled carbon nanotubes and their reaction sequences : A computational study (2007) (18)
- Extraordinary water adsorption characteristics of graphene oxide (2017) (18)
- Computer Modeling Study for Intercalation of Drug Heparin into Layered Double Hydroxide (2010) (17)
- Theoretical studies of chromophore maturation in the wild-type green fluorescent protein: ONIOM(DFT:MM) investigation of the mechanism of cyclization. (2012) (17)
- Multiple-Well Isomerization Diffusion Equation Solutions with a Shift and Invert Lanczos Algorithm (1997) (17)
- Density functional theory study on adsorption of Pt nanoparticle on graphene (2013) (17)
- Mechanism of the coupled 24-electron reduction and transformations among the “blues”, the “browns” and the “reds” of ammonium metatungstate (2008) (17)
- Materials design for electrocatalytic carbon capture (2016) (17)
- Converged quantum calculations of HO2 bound states and resonances for J=6 and 10. (2004) (17)
- Trace Doping of Early Transition Metal Enabled Efficient and Durable Oxygen Reduction Catalysis on Pt-based Ultrathin Nanowires (2021) (17)
- Restarted Krylov-space spectral filtering (1997) (16)
- Cobalt-doped cadmium selenide colloidal nanowires. (2011) (16)
- Charge-modulated permeability and selectivity in graphdiyne for hydrogen purification (2016) (16)
- Sc and Nb Dopants in SrCoO3 Modulate Electronic and Vacancy Structures for Improved Water Splitting and SOFC Cathodes (2017) (16)
- Orbital engineering of two-dimensional materials with hydrogenation: A realization of giant gap and strongly correlated topological insulators (2015) (16)
- Understanding the Charge Transfer at the Interface of Electron Donors and Acceptors: TTF-TCNQ as an Example. (2017) (16)
- Surface Reconstruction of Ultrathin Palladium Nanosheets during Electrocatalytic CO 2 Reduction (2020) (16)
- Methane activation on Fe4 cluster : a density functional theory study (2012) (15)
- Reducible disulfide-based non-viral gene delivery systems. (2009) (15)
- Statistical modeling of capture, association, and exit-channel dynamics in the CH3(+)/CH3CN system (1993) (15)
- Classical flux integrals in transition state theory: Generalized reaction coordinates (1999) (15)
- First-Principle Framework for Total Charging Energies in Electrocatalytic Materials and Charge-Responsive Molecular Binding at Gas-Surface Interfaces. (2016) (15)
- Effect of Dimerization on Vibrational Spectra of Eumelanin Precursors † (2008) (15)
- Molecular modeling of hydrotalcite structure intercalated with transition metal oxide anions: CrO4(2-) and VO4(3-). (2011) (14)
- Subspace wavepacket evolution with Newton polynomials (2001) (14)
- Lanczos Subspace Time-Independent Wave Packet Calculations of S (1D) + H2Reactive Scattering (2002) (14)
- HO2 ro-vibrational bound-state calculations for large angular momentum: J = 30, 40, and 50. (2006) (14)
- Kinetics and Product Branching Ratios for the Reaction HCO + NO2 (1995) (14)
- Quantum calculations for the S(1D)+H2 reaction employing the ground adiabatic electronic state (2011) (13)
- Time-dependent master equation simulation of complex elementary reactions in combustion: application to the reaction of 1CH2 with C2H2 from 300-2000 K. (2001) (13)
- Towards quantum mechanical characterization of the dissociation dynamics of ketene (1995) (13)
- Quantum mechanical calculation of energy dependence of OCl/OH product branching ratio and product quantum state distributions for the O(1D) + HCl reaction on all three contributing electronic state potential energy surfaces. (2008) (13)
- In Operando Self‐Healing of Perovskite Electrocatalysts: A Case Study of SrCoO3 for the Oxygen Evolution Reaction (2017) (13)
- Determination of chromophore charge states in the low pH color transition of the fluorescent protein Rtms5h146s via time-dependent DFT (2006) (12)
- Numerical solution methods for large, difficult kinetic master equations (2009) (12)
- Unimolecular rovibrational bound and resonance states for large angular momentum: J=20 calculations for HO2. (2005) (12)
- Molecular orbital calculations of two-electron states for P-donor solid-state spin qubits (2005) (12)
- Energy dependent dynamics of the O(1D) + HCl reaction: a quantum, quasiclassical and statistical study. (2011) (12)
- A molecular-level strategy to boost the mass transport of perovskite electrocatalyst for enhanced oxygen evolution (2021) (12)
- The Co-Adsorption of UPD Copper and Irreversibly Adsorbed Bismuth on Pt(111) and Pt(100) Electrodes (1999) (12)
- A comparison of low-storage strategies for spectral analysis in dissipative systems: filter diagonalisation in the Lanczos representation and harmonic inversion of the Chebychev-order-domain autocorrelation function (2001) (12)
- The effects of J-gate potential and interfaces on donor exchange coupling in the Kane quantum computer architecture (2004) (12)
- Cooperative defect-enriched SiO2 for oxygen activation and organic dehydrogenation (2019) (12)
- Intrinsic ultrasmall nanoscale silicon turns n-/p-type with SiO2/Si3N4-coating (2018) (11)
- On the calculation of absolute spectral densities (1996) (11)
- Nitrogen Doped Carbon Nanosheets Coupled Nickel–Carbon Pyramid Arrays Toward Efficient Evolution of Hydrogen (2017) (11)
- Solving the unimolecular master equation with a weighted subspace projection method (2000) (11)
- Role of Lithium Vacancies in Accelerating the Dehydrogenation Kinetics on a LiBH4(010) Surface: An Ab Initio Study (2007) (11)
- Steric influences on the formation of nickel(II) complexes containing Schiff base derivatives of 2-acetylpyrrole with primary amines (1994) (10)
- Controlling molecular ordering in solution-state conjugated polymers. (2015) (10)
- Weak competing interactions control assembly of strongly bonded TCNQ ionic acceptor molecules on silver surfaces (2014) (10)
- Revised structure activity parameters derived from new rate coefficient determinations for the reactions of chlorine atoms with a series of seven ketones at 290 K and 1 atm (2015) (10)
- Charge-dependent dynamics of a polyelectrolyte dendrimer and its correlation with invasive water. (2013) (10)
- First principle study of hydrogenation of MgB2: an important step toward reversible hydrogen storage in the coupled LiBH4/MgH2 system. (2009) (10)
- Vacancy mediated desorption of hydrogen from a sodium alanate surface : An ab initio spin-polarized study (2007) (10)
- Defect Engineering in Graphene-Confined Single-Atom Iron Catalysts for Room-Temperature Methane Conversion (2021) (10)
- Electrocatalytically switchable CO2 capture: first principle computational exploration of carbon nanotubes with pyridinic nitrogen. (2014) (10)
- A pseudo-spectral algorithm for the computation of transitional-mode eigenfunctions in loose transition states (1995) (10)
- Calculation of absolute spectral densities via stochastic estimators of tr{δ(E - Ĥ)} (1997) (10)
- OH-initiated oxidation of toluene. 2. Master equation simulation of toluene oxide isomerization. (2007) (10)
- A pseudospectral algorithm for the computation of transitional-mode eigenfunctions in loose transition states. II. Optimized primary and grid representations (1999) (10)
- Synthesis, optical properties and theoretical modelling of discrete emitting states in doped silicon nanocrystals for bioimaging. (2018) (10)
- Calculation of the vibrational spectral density of NO2 via density correlation functions (1997) (9)
- Fast, scalable master equation solution algorithms. IV. Lanczos iteration with diffusion approximation preconditioned iterative inversion (2003) (9)
- Time evolution in the unimolecular master equation at low temperatures: full spectral solution with scalable iterative methods and high precision (2001) (9)
- Kinematic Factors in Transition State Theory with a Generalized Reaction Coordinate (2000) (9)
- Computational study of methyl derivatives of ammonia borane for hydrogen storage. (2008) (9)
- A comparison of an experimental unimolecular lifetime distribution with Rice–Ramsperger–Kassel–Marcus theory (1994) (9)
- Flux Factors in Variational Transition-State Theory (1994) (9)
- Oxygen Evolution Reaction: Boosting Oxygen Evolution Reaction by Creating Both Metal Ion and Lattice‐Oxygen Active Sites in a Complex Oxide (Adv. Mater. 1/2020) (2020) (8)
- Hydrotalcite Intercalated siRNA: Computational Characterization of the Interlayer Environment (2012) (8)
- trans–cis Isomerism and acylimine formation in DsRed chromophore models: Intrinsic rotation barriers (2006) (8)
- High-mobility anisotropic transport in few-layer γ-B28 films. (2016) (8)
- The mechanism of dehydration in chromophore maturation of wild-type green fluorescent protein: A theoretical study (2015) (8)
- Molecular dynamics and neutron scattering study of the dependence of polyelectrolyte dendrimer conformation on counterion behavior. (2012) (8)
- Improved visible light absorption of HTaWO6 induced by nitrogen doping: An experimental and theoretical study (2011) (8)
- Optimal spectral filtering in a finite subspace: a Lanczos-based implementation (1999) (7)
- Calculation of resonances and product state distributions for the unimolecular dissociation of H2S (2002) (7)
- The mechanism of oxidation in chromophore maturation of wild-type green fluorescent protein: a theoretical study. (2017) (7)
- A real symmetric Lanczos subspace implementation of quantum scattering using boundary inhomogeneities (2002) (7)
- Iterative quantum computations of HO2 bound states and resonances for J=4 and 5 (2004) (7)
- Oxygen Electrocatalysis at MnIII-O x-C Hybrid Heterojunction: An Electronic Synergy or Cooperative Catalysis? (2018) (7)
- Introduction to computational pharmaceutics (2015) (7)
- Leading coordinate analysis of reaction pathways in proton chain transfer : Application to a two-proton transfer model for the green fluorescent protein (2006) (7)
- Reversibility Relationship in Collision-Complex-Forming Bimolecular Reactions (1997) (6)
- Adsorption and Dissociation of Ammonia Borane Outside and Inside Single-Walled Carbon Nanotubes: A Density Functional Theory Study (2011) (6)
- Selecting methods to solve multi-well master equations (2003) (6)
- The 2.0 Å Crystal Structure of a Pocilloporin at pH 3.5: The Structural Basis for the Linkage Between Color Transition and Halide Binding (2006) (6)
- Formation energies of low-indexed surfaces of tin dioxide terminated by nonmetals (2010) (6)
- Vanadium Oxide Clusters Decorated Metallic Cobalt Catalyst for Active Alkaline Hydrogen Evolution (2020) (6)
- Cover Picture: Electrocatalytically Switchable CO2 Capture: First Principle Computational Exploration of Carbon Nanotubes with Pyridinic Nitrogen (ChemSusChem 2/2014) (2014) (6)
- Hydrogen atom transfer in alkane thiol-gold cluster complexes: A density functional theory study (2013) (6)
- Unraveling the Factors Behind the Efficiency of Hydrogen Evolution in Endohedrally Doped C60 Structures via Ab Initio Calculations and Insights from Machine Learning Models (2019) (6)
- Full S matrix calculation via a single real-symmetric Lanczos recursion: the Lanczos artificial boundary inhomogeneity method. (2004) (6)
- Fast, scalable master equation solution algorithms. III. Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver (2003) (5)
- Application of contracted distributed approximating functions to solving vibrational eigenvalue problems (1999) (5)
- Electronic phase transitions under hydrostatic pressure in LaMnO 3 (111) bilayers sandwiched between LaAlO 3 (2016) (5)
- Structural and Relaxation Effects in Proton Wire Energetics: Model Studies of the Green Fluorescent Protein Photocycle (2010) (5)
- Methyl acrylate polymerizations in the presence of a copper/N3S3 macrobicyclic cage in DMSO at 25 °C (2010) (5)
- The Fate of Carbon-Based Nanomaterials in the Environment (2013) (5)
- Charge-modulated CO2 capture (2017) (5)
- Prediction of absolute rate coefficients and product branching ratios for the C(3P)+allene reaction system (2002) (5)
- Facile CO Oxidation on Oxygen‐functionalized MXenes via the Mars‐van Krevelen Mechanism (2020) (5)
- Flexibility of Short-Strand RNA in Aqueous Solution as Revealed by Molecular Dynamics Simulation: Are A-RNA and A′-RNA Distinct Conformational Structures? (2009) (5)
- Quantum mechanical calculations of the S(1D)+HD reaction dynamics on the ground electronic state (2009) (5)
- Theory-guided construction of electron-deficient sites via removal of lattice oxygen for the boosted electrocatalytic synthesis of ammonia (2020) (4)
- First-Principle Study of Atomic Hydrogen Interaction with a Fluorinated Corannulene Radical (2010) (4)
- SiO2 Modulation Doping for Si : Acceptor Candidates (2018) (4)
- Electronic Structure Shift of Deeply Nanoscale Silicon by SiO2 versus Si3N4 Embedding as an Alternative to Impurity Doping (2019) (4)
- New Insights on the Mechanism of Cyclization in Chromophore Maturation of Wild-Type Green Fluorescence Protein: A Computational Study. (2016) (4)
- Molecular dynamic simulations of interactions between LDH and NO3− intercalates in aqueous solution (2008) (4)
- Unveiling the role of carbon oxidation in irreversible degradation of atomically-dispersed FeN4 moieties for proton exchange membrane fuel cells (2021) (4)
- Transition-state-theory calculations for reactions of O(3P) with halogenated olefins (2004) (4)
- Intrinsic ORR Activity Enhancement of Pt Atomic Sites by Engineering the d ‐Band Center via Local Coordination Tuning (2021) (3)
- Sulfur‐Dopant‐Promoted Electroreduction of CO 2 over Coordinatively Unsaturated Ni‐N 2 Moieties (2021) (3)
- A COMPARATIVE STUDY OF ITERATIVE CHEBYSHEV AND LANCZOS IMPLEMENTATIONS OF THE BOUNDARY INHOMOGENEITY METHOD FOR QUANTUM SCATTERING (2003) (3)
- HOCl Ro-vibrational bound-state calculations for nonzero total angular momentum. (2006) (3)
- Initial rotational quantum state excitation and isotopic effects for the O(1D)+HCl OH+Cl( (OCl+H) reaction (2009) (3)
- Enhanced stability and stacking dependent magnetic/electronic properties of 2D monolayer FeTiO3 on a Ti2CO2 substrate (2019) (3)
- Quantum mechanical study of atomic hydrogen interaction with a fluorinated boron-substituted coronene radical (2009) (3)
- Template‐Directed Rapid Synthesis of Pd‐Based Ultrathin Porous Intermetallic Nanosheets for Efficient Oxygen Reduction (2021) (3)
- Analytical description of nanowires. I. Regular cross sections for zincblende and diamond structures. (2019) (3)
- Porous graphene and nanomeshes (2013) (2)
- Half metallicity in a zigzag double-walled nanotube nanodot : An ab initio prediction (2009) (2)
- Computational Pharmaceutics: Ouyang/Computational Pharmaceutics (2015) (2)
- Application of inverse iteration to 2-dimensional master equations (1997) (2)
- Processable Surface Modification of Nickel‐Heteroatom (N, S) Bridge Sites for Promoted Alkaline Hydrogen Evolution (2018) (2)
- Computational Materials Science: Discovering and Accelerating Future Technologies (2019) (2)
- The evolution of travelling waves in a simple model for an ionic autocatalytic system (2005) (2)
- Recent developments in the quantum dynamical characterization of unimolecular resonances (2004) (2)
- Absorption and Photoluminescence of Silicon Nanocrystals Investigated by Excited State DFT: Role of Embedding Dielectric and Defects (2022) (2)
- Quantum chemical characterization of low-lying excited states of an aryl peroxycarbonate: mechanistic implications for photodissociation. (2010) (2)
- Unimolecular Reaction Dynamics: Theory and Experiments (Baer, Tomas; Hase, William L.) (1998) (2)
- Huge Lithium Storage in 2D Bilayer Structures with Point Defects (2021) (2)
- Quantum calculation of ro-vibrational states: methodology and DOCl application results. (2008) (2)
- Molecular Modeling of Layered Double Hydroxide Nanoparticles for Drug Delivery (2015) (2)
- Correction to “Structures, Energetics, and Electronic Properties of Layered Materials and Nanotubes of Cadmium Chalcogenides” (2013) (2)
- The location of Ti atom in sodium alanate : an ab initio spin-polarised study (2007) (2)
- Recent developments in statistical rate theory for unimolecular and complex-forming reactions (2004) (1)
- Molecular Modelling: All the Way from Atomistic Structure to Function in Complex Systems (2010) (1)
- Tuning conductivity and magnetism in isopolar oxide superlattices via compressive and tensile strain: A case study of SrVO3/SrMnO3 and SrCrO3/SrMnO3 heterostructure (2016) (1)
- Untangling the isotopic effects of deuteration on the optoelectronic properties of conducting polymers (2014) (1)
- Dissociation dynamics of HeRh2+ in field-ion microscopy (2000) (1)
- Computational and experimental studies of non-metal-terminated surfaces of anatase and rutile TiO2 (2008) (1)
- On the Location of Boron in SiO2‐Embedded Si Nanocrystals—An X‐ray Absorption Spectroscopy and Density Functional Theory Study (2021) (1)
- A Lanczos-powered Implementation of the Faber polynomial quantum time propagator for reaction probabilities (2004) (1)
- Molecular dynamic simulations of bio-nanocomplexes involfing LDH nanoparticles and short-strand DNA/RNA (2008) (1)
- Electronic Regulation of Ni Single Atom by Confined Ni Nanoparticles for Energy‐Efficient CO2 Electroreduction (2022) (1)
- Circulants, symmetry and time-independent wavepacket scattering (1999) (1)
- Understanding the growth of nanoscale organic semiconductors: the role of substrates (2013) (1)
- Lithium-metal polysulfide batteries with free-standing MoSxCy thin-film cathodes (2021) (1)
- CALCULATION OF HO2 DENSITY OF STATES ON THREE POTENTIAL ENERGY SURFACES (2010) (1)
- Fermi Level Determination for Charged Systems via Recursive Density of States Integration. (2018) (1)
- Cyclopropene-Templated Assembly of Medium Cycles via Ru-Catalyzed Ring-Closing Metathesis. (2020) (1)
- Turning Low-Nanoscale Intrinsic Silicon Highly Electron-Conductive by SiO2 Coating. (2021) (1)
- Understanding the charge-transfer phenomena between prototypical electron-donors and acceptors: TTF-TCNQ as an example (2014) (0)
- Pressure and temperature dependence of OH and HO 2 detection sensitivities for an LIF based FAGE instrument - a comparison of calibration methods. (2015) (0)
- New Developments in Variational State Theory: Exact Implementation With Generalized Reaction Coordinates International Discussion Meeting of the Deutsche Bunsen-Gesellschaft fur Physilalische Chemie: Competitive Processes in Vibrationally Highly Excited M (2000) (0)
- Hydrogen Evolution Reaction: Unraveling the Factors Behind the Efficiency of Hydrogen Evolution in Endohedrally Doped C60 Structures via Ab Initio Calculations and Insights from Machine Learning Models (Adv. Theory Simul. 3/2019) (2019) (0)
- Enhanced Charge-Modulated Switchable CO2 Capture on Graphene-like BeN4 with Beryllium Vacancy (2022) (0)
- Unusual synergistic effect in layered Ruddlesden−Popper oxide enables ultrafast hydrogen evolution (2019) (0)
- Engineering a Local Potassium Cation Concentrated Microenvironment toward Ampere-Level Current Density Hydrogen Evolution Reaction (2023) (0)
- Significant Resistance Reduction in Modulation‐Doped Silicon Nanowires via Aluminum‐Induced Acceptor States in SiO 2 (2023) (0)
- Correction: Controlling molecular ordering in solution-state conjugated polymers. (2015) (0)
- Rational Design of 2D Ferroelectric Heterogeneous Catalysts for Controllable Hydrogen Evolution Reaction (2022) (0)
- Pressure Dependent OH and HO2 Calibration of the Fluorescence Assay by Gas Expansion (FAGE) Instrument Using the Highly Instrumented Reactor for Atmospheric Chemistry (HIRAC) (2012) (0)
- Free energies of low-indexed surfaces of anatase and rutile TiO2 terminated by non-metals (2008) (0)
- Activating Inert MXenes for Hydrogen Evolution Reaction via Anchored Metal Centers (2021) (0)
- Unusual Optoelectronic Properties of Hydrogenated Bilayer Silicene: From Solar Absorber to Light-emitting Diode Applications (2014) (0)
- Implanting Ni-O-VOx sites into Cu-doped Ni for low-overpotential alkaline hydrogen evolution (2020) (0)
- Photocatalysis: Interfacing BiVO4 with Reduced Graphene Oxide for Enhanced Photoactivity: A Tale of Facet Dependence of Electron Shuttling (Small 38/2016) (2016) (0)
- ChemInform Abstract: Calculation of Resonances and Product State Distributions for the Unimolecular Dissociation of H2S (2002) (0)
- N‐Doped CsTaWO6 as a New Photocatalyst for Hydrogen Production from Water Splitting Under Solar Irradiation (0)
- Symmetry contaminations in reactive scattering through long-lived collision complexes (2005) (0)
- Theoretical Exploration of Defects in and Formation Mechanism of Carbon Nanomaterials (2014) (0)
- Bridge‐ and Double‐Bonded O and NH on Fully OH‐ and NH2‐Terminated Silicon Nanocrystals: Ground and Excited State Properties (2019) (0)
- PROGRESS TOWARD CALCULATION OF CARBON GASIFICATION THERMAL RATE CONSTANTS (2002) (0)
- High pH structure of Rtms5 H146S variant (2007) (0)
- Colloidal Semiconductor Nanowires (2013) (0)
- Spectroscopic and catalytic properties of uteroferrin and related model systems (2008) (0)
- Thermal Infrared Detectors: expanding performance limits using ultrafast electron microscopy. (2021) (0)
- A dynamical study of the O(1D)+HCl reaction (2010) (0)
- Anatase TiO2(001): An Active Support Surface for Metal Catalysts (2012) (0)
- Formation of Single Walled Carbon Nanotube Via the Interaction of Graphene Nanoribbons: Molecular Dynamics Simulation (2008) (0)
- Analytical description of nanowires III: regular cross sections for wurtzite structures (2022) (0)
- Adsorption and dissociation of ammonia borane outside and inside single-walled carbon nanotubes (2011) (0)
- Electrocatalysts: In Operando Self-Healing of Perovskite Electrocatalysts: A Case Study of SrCoO3 for the Oxygen Evolution Reaction (Part. Part. Syst. Charact. 4/2017) (2017) (0)
- Bottom-up Copper Electrodeposition in 20:1 Aspect Ratio, 20 Μm Pitch through Silicon Vias (2020) (0)
- Origin and Quantitative Description of the NESSIAS Effect at Si Nanostructures (2022) (0)
- Molecular dynamic simulations of interactions between LDH and DNA bio-nanocomplex (2008) (0)
- Design guidelines for transition metals as interstitial emitters in silicon nanocrystals to tune photoluminescence properties: zinc as biocompatible example. (2020) (0)
- Bridge‐ and Double‐Bonded O and NH on Fully OH‐ and NH 2 ‐Terminated Silicon Nanocrystals: Ground and Excited State Properties (Phys. Status Solidi B 5/2019) (2019) (0)
- LaAlO3の間に挟まれたLaMnO3(111)二層における静水圧下の電子相転移 (2016) (0)
- Study of the H + O 2 reaction by means of quantum mechanical and statistical approaches : The dynamics on two different potential energy surfaces (2016) (0)
- Experimental and theoretical studies of ion-molecule reactions (1989) (0)
- Methane activation on Fe 4 cluster : a density functional theory study (2017) (0)
- Electronic regulation of Ni single atom by confined Ni nanoparticles for fast and energy-efficient CO2 electroreduction (2021) (0)
- Hexagonal honeycomb silicon: Silicene (2017) (0)
- Quantum dynamical characterization of unimolecular resonances (2003) (0)
- Charge Modulation in Graphitic Carbon Nitride as a Switchable Approach to High‐Capacity Hydrogen Storage. (2016) (0)
- Electrocatalytically switchable CO2 capture: First principle computational exploration of CNT membranes with pyridinic nitrogen (2013) (0)
- Theoretical studies of green and red fluorescent proteins (2010) (0)
- Understanding charge-transfer phenomena in a canonical electron donor-acceptor complex: Tetrathiafulvalene (TTF)-Tetracyanoquinodimethane (TCNQ) (2014) (0)
- Cell Membrane Penetration without Pore Formation: Chameleonic Properties of Dendrimers in Response to Hydrophobic and Hydrophilic Environments (2020) (0)
- Tungsten Cathode Catalyst for PEMFC (2006) (0)
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