832 |
The native point defects of ternary C14 Laves phase Mg2Cu3Si: Ab initio investigation |

831 |
Investigation of anti-solvent induced optical properties change of cesium lead bromide iodide mixed perovskite (CsPbBr3-xIx) quantum dots |

830 |
Initial stages of Lutetium growth on Si (111)-7 x 7 probed by STM and core-level photoelectron spectroscopy |

829 |
Unsaturated surface in CO saturation |

828 |
libvdwxc: a library for exchange-correlation functionals in the vdW-DF family |

827 |
Layered van der Waals crystals with hyperbolic light dispersion |

826 |
Coinage Metal Superatomic Cores: Insights into Their Intrinsic Stability and Optical Properties from Relativistic DFT Calculations |

825 |
Visualizing atomic-scale redox dynamics in vanadium oxide-based catalysts |

824 |
Real-Time Elucidation of Catalytic Pathways in CO Hydrogenation on Ru |

823 |
Quantum interference in coherent tunneling through branched molecular junctions containing ferrocene centers |

822 |
Spectroscopic signatures of triplet states in acenes |

821 |
Spectroscopic observation of oxygen dissociation on nitrogen-doped graphene |

820 |
Spectroelectrochemical Approaches to Mechanistic Aspects of Charge Transport in meso-Nickel(II) Schiff Base Electrochromic Polymer |

819 |
Design principles of perovskites for solar-driven thermochemical splitting of CO2 |

818 |
Extreme Conductance Suppression in Molecular Siloxanes |

817 |
Excitation-dependent fluorescence from atomic/molecular layer deposited sodium-uracil thin films |

816 |
Defect Chemistry and Electrical Conductivity of Sm-Doped La1-xSrxCoO3-delta for Solid Oxide Fuel Cells |

815 |
Anisotropic plasmons, excitons, and electron energy loss spectroscopy of phosphorene |

814 |
Adsorption sites of individual metal atoms on ultrathin MgO(100) films |

813 |
The Role of Through-Space Interactions in Modulating Constructive and Destructive Interference Effects in Benzene |

812 |
Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory |

811 |
The atomic simulation environment-a Python library for working with atoms |

810 |
Multi-domain muffin tin finite element density functional calculations for small molecules |

809 |
Computational insights and the observation of SiC nanograin assembly: towards 2D silicon carbide |

808 |
Two-Dimensional MXenes as Catalysts for Electrochemical Hydrogen Evolution: A Computational Screening Study |

807 |
The NEST Dry-Run Mode: Efficient Dynamic Analysis of Neuronal Network Simulation Code |

806 |
Formation of Germa-ketenimine on the Ge(100) Surface by Adsorption of tert-Butyl Isocyanide |

805 |
Buckyball sandwiches |

804 |
Band structure engineering in van der Waals heterostructures via dielectric screening: the G Delta W method |

803 |
Monitoring interconversion between stereochemical states in single chirality-transfer complexes on a platinum surface |

802 |
Manifestation of Geometric and Electronic Shell Structures of Metal Clusters in Intercluster Reactions |

801 |
Distribution of open sites in Sn-Beta zeolite |

800 |
Single site porphyrine-like structures advantages over metals for selective electrochemical CO2 reduction |

799 |
Periodic GW calculations in the Gaussian and plane-waves scheme |

798 |
Comparative Analysis of the Electronic Structure and Nonlinear Optical Susceptibility of alpha-TeO2 and beta-TeO3 Crystals |

797 |
Robust theoretical modelling of core ionisation edges for quantitative electron energy loss spectroscopy of B- and N-doped graphene |

796 |
Stability, electronic structure, and optical properties of protected gold-doped silver Ag29-xAux (x=0-5) nanoclusters |

795 |
Quantum-size effects in the loss function of Pb(111) thin films: An ab initio study |

794 |
Reversible Supracolloidal Self-Assembly of Cobalt Nanoparticles to Hollow Capsids and Their Superstructures |

793 |
Convergence behavior of the random phase approximation renormalized correlation energy |

792 |
Isophorone on Au/MgO/Ag(001): Physisorption with Electrostatic Site Selection |

791 |
Analysis of the Electronic Structure of Non-Spherical Ligand-Protected Metal Nanoclusters: The Case of a Box-Like Ag-67 |

790 |
Single-molecule spin orientation control by an electric field |

789 |
Rapid Ultrasound-Assisted Synthesis of Mesoporous Manganese Oxides for Low-Concentration NO Elimination with Superior Water-Resistance |

788 |
Structure and Dynamics of Individual Diastereomeric Complexes on Platinum: Surface Studies Related to Heterogeneous Enantioselective Catalysis |

787 |
Catalysis in real time using X-ray lasers |

786 |
Computational screening of perovskite redox materials for solar thermochemical ammonia synthesis from N-2 and H2O |

785 |
Understanding Structure and Stability of Monoclinic Zirconia Surfaces from First-Principles Calculations |

784 |
One-Step In Situ Growth of Iron-Nickel Sulfide Nanosheets on FeNi Alloy Foils: High-Performance and Self-Supported Electrodes for Water Oxidation |

783 |
Determination of Conduction and Valence Band Electronic Structure of LaTiOxNy Thin Film |

782 |
Probing lattice vibration and surface electronic state in a layered (NH4)(2)V3O8 single crystal |

781 |
Screening the bulk properties and reducibility of Fe-doped Mn2O3 from first principles calculations |

780 |
Band structure engineered layered metals for low-loss plasmonics |

779 |
Real-space and plane-wave hybrid method for electronic structure calculations for two-dimensional materials |

778 |
Effects of Aromaticity and Connectivity on the Conductance of Five-Membered Rings |

777 |
Growth of two-dimensional Au patches in graphene pores: A density-functional study |

776 |
Facile embedding of single vanadium atoms at the anatase TiO2(101) surface |

775 |
Probing the local nature of excitons and plasmons in few-layer MoS2 |

774 |
High Redox Capacity of Al-Doped La1-xSrxMnO3- Perovskites for Splitting CO2 and H2O at Mn-Enriched Surfaces |

773 |
Structural stability and electronic properties of an octagonal allotrope of two dimensional boron nitride |

772 |
A New Type of Scaling Relations to Assess the Accuracy of Computational Predictions of Catalytic Activities Applied to the Oxygen Evolution Reaction |

771 |
A Strategy to Suppress Phonon Transport in Molecular Junctions Using pi-Stacked Systems |

770 |
Substituent Correlations Characterized by Hammett Constants in the Spiropyran Merocyanine Transition |

769 |
Quantitative and Atomic-Scale View of CO-Induced Pt Nanoparticle Surface Reconstruction at Saturation Coverage via DFT Calculations Coupled with in Situ TEM and IR |

768 |
Synergetic Surface Sensitivity of Photoelectrochemical Water Oxidation on TiO2 (Anatase) Electrodes |

767 |
First-Principles Study of the Band Diagrams and Schottky-Type Barrier Heights of Aqueous Ta3N5 Interfaces |

766 |
Stabilization of the Perovskite Phase of Formamidinium Lead Triiodide by Methylammonium, Cs, and/or Rb Doping |

765 |
STM Study of Ketopantolactone/(R)-1-(1-Naphthyl)ethylamine Complexes on Pt(111): Comparison of Prochiral and Enantiomeric Ratios and Examination of the Contribution of CH center dot center dot center dot OC Bonding |

764 |
Influence of titanium doping on the Raman spectra of nanocrystalline ZnAl2O4 |

763 |
Probing CO/Fe(100) surfaces from firstprinciples: structures, energetics, and vibrations |

762 |
Reaction mechanism of dimethyl ether carbonylation to methyl acetate over mordenite a combined DFT/experimental study |

761 |
Adsorption and Activation of Water on Cuboctahedral Rhodium and Platinum Nanoparticles |

760 |
Global structural optimization and growth mechanism of cobalt oxide nanoclusters by genetic algorithm with spin-polarized DFT |

759 |
Alternative structure of TiO2 with higher energy valence band edge |

758 |
Theory and Applications of Generalized Pipek-Mezey Wannier Functions |

757 |
A complete reaction mechanism for standard and fast selective catalytic reduction of nitrogen oxides on low coverage VOx/TiO2(001) catalysts |

756 |
Unveiling descriptors for predicting the bulk modulus of amorphous carbon |

755 |
Macroscopic dielectric function within time-dependent density functional theory-Real time evolution versus the Casida approach |

754 |
Solution-Synthesized In4SnSe4 Semiconductor Microwires with a Direct Band Gap |

753 |
Toward Two-Dimensional Superatomic Honeycomb Structures. Evaluation of [Ge-9(Si(SiMe3))(3)](-) as Source of Ge-9-Cluster Building Blocks for Extended Materials |

752 |
Colorimetric gas detection by the varying thickness of a thin film of ultrasmall PTSA-coated TiO2 nanoparticles on a Si substrate |

751 |
Grain boundary-mediated nanopores in molybdenum disulfide grown by chemical vapor deposition |

750 |
Principles and simulations of high-resolution STM imaging with a flexible tip apex |

749 |
pH in Grand Canonical Statistics of an Electrochemical Interface |

748 |
Field-Induced Conformational Change in a Single-Molecule-Graphene-Nanoribbon Junction: Effect of Vibrational Energy Redistribution |

747 |
Inter-Fullerene Electronic Coupling Controls the Efficiency of Photoinduced Charge Generation in Organic Bulk Heterojunctions |

746 |
Investigating the coverage dependent behaviour of CO on Gd/Pt(111) |

745 |
Operando Raman Spectroscopy of Amorphous Molybdenum Sulfide (MoSx) during the Electrochemical Hydrogen Evolution Reaction: Identification of Sulfur Atoms as Catalytically Active Sites for H+ Reduction |

744 |
Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method |

743 |
Mechanism of CO2 reduction by H-2 on Ru(0001) and general selectivity descriptors for late-transition metal catalysts |

742 |
A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set |

741 |
Structure-conserving spontaneous transformations between nanoparticles |

740 |
A DFT Structural Investigation of New Bimetallic PtSnx Surface Alloys Formed on the Pt(110) Surface and Their Interaction with Carbon Monoxide |

739 |
Time-dependent density-functional description of nuclear dynamics |

738 |
[Ag-67(SPhMe2)(32)(PPh3)(8)](3+): Synthesis, Total Structure, and Optical Properties of a Large Box-Shaped Silver Nanocluster |

737 |
The influence of coronene super-hydrogenation on the coronene-graphite interaction |

736 |
Band Gap Tuning and Defect Tolerance of Atomically Thin Two-Dimensional Organic-Inorganic Halide Perovskites |

735 |
Does organic/organic interface mimic band bending by deforming structure? |

734 |
Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Method: Analytical Gradients |

733 |
Strain dependence of band gaps and exciton energies in pure and mixed transition-metal dichalcogenides |

732 |
Accelerating the search for global minima on potential energy surfaces using machine learning |

731 |
Enhanced hydrogen desorption properties of LiAlH4 by doping lithium metatitanate |

730 |
Ab initio density functional theory study on the atomic and electronic structure of GaP/Si(001) heterointerfaces |

729 |
Spectromicroscopy of C-60 and azafullerene C59N: Identifying surface adsorbed water |

728 |
Electron Transfer and Solvent-Mediated Electronic Localization in Molecular Photocatalysis |

727 |
Role of support in industrial catalytic processes. Theoretical modeling |

726 |
Applications of large-scale density functional theory in biology |

725 |
Reaction Pathways and Intermediates in Selective Ring Opening of Biomass-Derived Heterocyclic Compounds by Iridium |

724 |
Comparison of mechanistic understanding and experiments for CO methanation over nickel |

723 |
Amp: A modular approach to machine learning in atomistic simulations |

722 |
Bias-induced conductance switching in single molecule junctions containing a redox-active transition metal complex |

721 |
Atomically Thin Ordered Alloys of Transition Metal Dichalcogenides: Stability and Band Structures |

720 |
Isotope analysis in the transmission electron microscope |

719 |
Efficient many-body calculations for two-dimensional materials using exact limits for the screened potential: Band gaps of MoS2, h-BN, and phosphorene |

718 |
Metal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene |

717 |
Improvement of initial guess via grid-cutting for efficient grid-based density functional calculations |

716 |
Band-gap control in phosphorene/BN structures from first-principles calculations |

715 |
Gold/lsophorone Interaction Driven by Keto/Enol Tautomerization |

714 |
Atomic Layer Deposition of Zinc Oxide: Diethyl Zinc Reactions and Surface Saturation from First-Principles |

713 |
Molecular spin on surface: From strong correlation to dispersion interactions |

712 |
Strong 1D localization and highly anisotropic electron-hole masses in heavy-halogen functionalized graphenes |

711 |
Surface Chemistry Controls Magnetism in Cobalt Nanoclusters |

710 |
Reduction of magnetic interlayer coupling in barlowite through isoelectronic substitution |

709 |
Reactivity of Two-Dimensional Au-9, Pt-9, and Au18Pt18 against Common Molecules |

708 |
Charge Transport and Conductance Switching of Redox-Active Azulene Derivatives |

707 |
Ab initio study of M2SnBr6 (M = K, Rb, Cs): Electronic and optical properties |

706 |
Plasmonic twinned silver nanoparticles with molecular precision |

705 |
Chemical Bond Activation Observed with an X-ray Laser |

704 |
Open source molecular modeling |

703 |
An automated nudged elastic band method |

702 |
Controlling the Adsorption of Carbon Monoxide on Platinum Clusters by Dopant-Induced Electronic Structure Modification |

701 |
Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion |

700 |
Disentangling Vacancy Oxidation on Metallicity-Sorted Carbon Nanotubes |

699 |
Quantification of uncertainty in first-principles predicted mechanical properties of solids: Application to solid ion conductors |

698 |
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development |

697 |
Hydrogen induced amorphisation around nanocracks in aluminium |

696 |
Computational study on oxynitride perovskites for CO2 photoreduction |

695 |
Involving High School Students in Computational Physics University Research: Theory Calculations of Toluene Adsorbed on Graphene |

694 |
First-principles study on thermodynamic properties of CdxZn1-xO alloys |

693 |
Offset-corrected Delta-Kohn-Sham scheme for semiempirical prediction of absolute x-ray photoelectron energies in molecules and solids |

692 |
Exciton ionization in multilayer transition-metal dichalcogenides |

691 |
Fulleretic Well-Defined Scaffolds: Donor-Fullerene Alignment Through Metal Coordination and Its Effect on Photophysics |

690 |
Toward a Janus Cluster: Regiospecific Decarboxylation of Ag-44(4-MBA)(30)@Ag Nanoparticles |

689 |
Electrostatic Embedding To Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Consistent Charge Adjustment Procedure |

688 |
Machine Learning Assisted Predictions of Intrinsic Dielectric Breakdown Strength of ABX(3) Perovskites |

687 |
Limitations of effective medium theory in multilayer graphite/hBN heterostructures |

686 |
The reaction mechanism for the SCR process on monomer V5+ sites and the effect of modified Bronsted acidity |

685 |
Stark shift and electric-field-induced dissociation of excitons in monolayer MoS2 and hBN/MoS2 heterostructures |

684 |
mBEEF-vdW: Robust fitting of error estimation density functionals |

683 |
Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites |

682 |
Revealing the Multibonding State between Hydrogen and GrapheneSupported Ti Clusters |

681 |
All-silicon tandem solar cells: Practical limits for energy conversion and possible routes for improvement |

680 |
High performance Python for direct numerical simulations of turbulent flows |

679 |
Effective gating and tunable magnetic proximity effects in two-dimensional heterostructures |

678 |
Self-Interaction Corrected Functional Calculations of a Dipole-Bound Molecular Anion |

677 |
Ab initio electronic structure of quasi-two-dimensional materials: A ‘native’ Gaussian-plane wave approach |

676 |
An approach to develop chemical intuition for atomistic electron transport calculations using basis set rotations |

675 |
Prospect of quantum anomalous Hall and quantum spin Hall effect in doped kagome lattice Mott insulators |

674 |
Tuning Conductance in Aromatic Molecules: Constructive and Counteractive Substituent Effects |

673 |
Grid-based electronic structure calculations: The tensor decomposition approach |

672 |
Pyridine adsorption and diffusion on Pt(111) investigated with density functional theory |

671 |
The structure-function relationship for alumina supported platinum during the formation of ammonia from nitrogen oxide and hydrogen in the presence of oxygen |

670 |
Stability and Polaronic Motion of Self-Trapped Holes in Silver Halides: Insight through DFT plus U Calculations |

669 |
Band-gap engineering by Bi intercalation of graphene on Ir(111) |

668 |
Effect of interface geometry on electron tunnelling in Al/Al2O3/Al junctions |

667 |
Evidence of Porphyrin-Like Structures in Natural Melanin Pigments Using Electrochemical Fingerprinting |

666 |
Correlation between sp(3)-to-sp(2) Ratio and Surface Oxygen Functionalities in Tetrahedral Amorphous Carbon (ta-C) Thin Film Electrodes and Implications of Their Electrochemical Properties |

665 |
Atomic-Scale Analysis of the RuO2/Water Interface under Electrochemical Conditions |

664 |
Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling |

663 |
Defect-Tolerant Monolayer Transition Metal Dichalcogenides |

662 |
A comparative study of diastereomeric complexes formed by a prochiral substrate and three structurally analogous chiral molecules on Pt(111) |

661 |
Development of an exchange-correlation functional with uncertainty quantification capabilities for density functional theory |

660 |
Update to ACE-molecule: Projector augmented wave method on lagrange-sinc basis set |

659 |
The Stability of Copper Oxo Species in Zeolite Frameworks |

658 |
Perturbation theory for weakly coupled two-dimensional layers |

657 |
Structural Changes in RuO2 during Electrochemical Hydrogen Evolution |

656 |
Extremely Weak van der Waals Coupling in Vertical ReS2 Nanowalls for High-Current-Density Lithium-Ion Batteries |

655 |
Theoretical Insight into the Internal Quantum Efficiencies of Polymer/C-60 and Polymer/SWNT Photovoltaic Devices |

654 |
When Conductance Is Less than the Sum of Its Parts: Exploring Interference in Multiconnected Molecules |

653 |
Reversible Hydrogen Uptake by BN and BC3 Monolayers Functionalized with Small Fe Clusters: A Route to Effective Energy Storage |

652 |
Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction |

651 |
A Unified AMBER-Compatible Molecular Mechanics Force Field for Thiolate-Protected Gold Nanoclusters |

650 |
Designing Square Two-Dimensional Gold and Platinum |

649 |
Plasmonic and dielectric properties of ideal graphene |

648 |
Activation and mechanochemical breaking of C-C bonds initiate wear of diamond (110) surfaces in contact with silica |

647 |
Understanding the Growth of Interfacial Reaction Product Layers between Dissimilar Materials |

646 |
Structure and role of metal clusters in a metal-organic coordination network determined by density functional theory |

645 |
Unravelling Site-Specific Photo-Reactions of Ethanol on Rutile TiO2(110) |

644 |
Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage |

643 |
Self-consistent parametrization of DFT plus U framework using linear response approach: Application to evaluation of redox potentials of battery cathodes |

642 |
Exploring Scaling Relations for Chemisorption Energies on Transition-Metal-Exchanged Zeolites ZSM-22 and ZSM-5 |

641 |
Selective Growth of Noble Gases at Metal/Oxide Interface |

640 |
Field-induced conductance switching by charge-state alternation in organometallic single-molecule junctions |

639 |
Catalytic Activities of Sulfur Atoms in Amorphous Molybdenum Sulfide for the Electrochemical Hydrogen Evolution Reaction |

638 |
RESCU: A real space electronic structure method |

637 |
Material synthesis and design from first principle calculations and machine learning |

636 |
A model for terahertz plasmons in graphene |

635 |
The electrooxidation-induced structural changes of gold di-superatomic molecules: Au-23 vs. Au-25 |

634 |
Targeted design of alpha-MnO2 based catalysts for oxygen reduction |

633 |
B-40 fullerene as a highly sensitive molecular device for NH3 detection at low bias: a first-principles study |

632 |
Simple Screened Hydrogen Model of Excitons in Two-Dimensional Materials |

631 |
Correlation between diffusion barriers and alloying energy in binary alloys |

630 |
Photoinduced Absorption within Single-Walled Carbon Nanotube Systems |

629 |
First Principles Calculations for Hydrogenation of Acrolein on Pd and Pt: Chemoselectivity Depends on Steric Effects on the Surface |

628 |
Hubbard-U corrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS, TiO2, and NiO |

627 |
Transformation of metallic boron into substitutional dopants in graphene on 6H-SiC(0001) |

626 |
Machine learning bandgaps of double perovskites |

625 |
Strain engineering of electronic properties of transition metal dichalcogenide monolayers |

624 |
Conformations of cyclopentasilane stereoisomers control molecular junction conductance |

623 |
Ab initio calculation of halide ligand passivation on PbSe quantum dot facets |

622 |
Covalently linked multimers of gold nanoclusters Au-102(p-MBA)(44) and Au-similar to 250(p-MBA)(n) |

621 |
Isolation of atomically precise mixed ligand shell PdAu24 clusters |

620 |
Computer calculations across time and length scales in photovoltaic solar cells |

619 |
H-2/D-2 exchange reaction on mono-disperse Pt clusters: enhanced activity from minute O-2 concentrations |

618 |
A DFT study of the effect of SO4 groups on the properties of TiO2 nanoparticles |

617 |
Decoupling strain and ligand effects in ternary nanoparticles for improved ORR electrocatalysis |

616 |
Charge transfer and ultrafast nuclear motions: the complex structural dynamics of an electronically excited triamine |

615 |
Tunable charge transfer properties in metal-phthalocyanine heterojunctions |

614 |
Tuning Ag-29 nanocluster light emission from red to blue with one and two-photon excitation |

613 |
Effects of particle size and edge structure on the electronic structure, spectroscopic features, and chemical properties of Au(111)-supported MoS2 nanoparticles |

612 |
Hydrophobic and antioxidant effects in In, Sn, and Sb based two dimensional materials |

611 |
Magnetic structures of the low temperature phase of Mn-3(VO4)(2) - towards understanding magnetic ordering between adjacent Kagome layers |

610 |
Gold assisted oxygen dissociation on a molybdenum-doped CaO(001) surface |

609 |
Graphene decorated with Fe nanoclusters for improving the hydrogen sorption kinetics of MgH2 - experimental and theoretical evidence |

608 |
Evidence and implications of direct charge excitation as the dominant mechanism in plasmon-mediated photocatalysis |

607 |
Conformation and dynamics of the ligand shell of a water-soluble Au-102 nanoparticle |

606 |
An object oriented Python interface for atomistic simulations |

605 |
AiiDA: automated interactive infrastructure and database for computational science |

604 |
Planar versus three-dimensional growth of metal nanostructures at graphene |

603 |
Dynamical Processes in Open Quantum Systems from a TDDFT Perspective: Resonances and Electron Photoemission |

602 |
Intercluster Reactions between Au-25(SR)(18) and Ag-44(SR)(30) |

601 |
Charge Transfer at the Hybrid Interfaces in the Presence of Water: A Theoretical Study |

600 |
Excitons in van der Waals heterostructures: The important role of dielectric screening |

599 |
Exploiting the locality of periodic subsystem density-functional theory: efficient sampling of the Brillouin zone |

598 |
Dynamic Diglyme-Mediated Self-Assembly of Gold Nanoclusters |

597 |
Surface effects on mean inner potentials studied using density functional theory |

596 |
First-principles modelling of solid Ni-Rh (nickel-rhodium) alloys |

595 |
Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory |

594 |
Electron transport in molecular junctions with graphene as protecting layer |

593 |
Illusory Connection between Cross-Conjugation and Quantum Interference |

592 |
Quantized Evolution of the Plasmonic Response in a Stretched Nanorod |

591 |
Controlling Electrical Conductance through a pi-Conjugated Cruciform Molecule by Selective Anchoring to Gold Electrodes |

590 |
Anharmonic stabilization and band gap renormalization in the perovskite CsSnI3 |

589 |
Toward an Active and Stable Catalyst for Oxygen Evolution in Acidic Media: Ti-Stabilized MnO2 |

588 |
Dependence of constituent elements of AB(5) type metal hydrides on hydrogenation degradation by CO2 poisoning |

587 |
Adsorption of 4,4 ‘-bipyridine on the Cd(0001) single crystal electrode surface |

586 |
Modulation effects in dark matter-electron scattering experiments |

585 |
Comparison between the Oxygen Reduction Reaction Activity of Pd5Ce and Pt5Ce: The Importance of Crystal Structure |

584 |
The Role of Hydrogen Bonds in the Stabilization of Silver-Mediated Cytosine Tetramers |

583 |
Coexistence of Square Pyramidal Structures of Oxo Vanadium (+5) and (+4) Species Over Low-Coverage VOX/TiO2 (101) and (001) Anatase Catalysts |

582 |
Dissociative adsorption of water on Au/MgO/Ag(001) from first principles calculations |

581 |
Optical laser-induced CO desorption from Ru(0001) monitored with a free-electron X-ray laser: DFT prediction and X-ray confirmation of a precursor state |

580 |
Surface Tension Effects on the Reactivity of Metal Nanoparticles |

579 |
Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels |

578 |
Theoretical modeling of the PEMFC catalyst layer: A review of atomistic methods |

577 |
In Situ Detection of Active Edge Sites in Single-Layer MoS2 Catalysts |

576 |
Identifying the active sites for CO dissociation on Fe-BCC nanoclusters |

575 |
The role of density functional theory methods in the prediction of nanostructured gas-adsorbent materials |

574 |
Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-The renormalized ALDA and electron gas kernels |

573 |
Superatom Model for Ag-S Nanocluster with Delocalized Electrons |

572 |
Unoccupied titanium 3d states due to subcluster formation in stoichiometric TiO2 nanoparticles |

571 |
Photodynamics of a Molecular Water-Soluble Nanocluster Identified as Au-130(pMBA)(50) |

570 |
Tuning the Schottky Barrier at the Graphene/MoS2 Interface by Electron Doping: Density Functional Theory and Many-Body Calculations |

569 |
Using G(0)W(0) Level Alignment to Identify Catechol’s Structure on TiO2(110) |

568 |
Edge state magnetism in zigzag-interfaced graphene via spin susceptibility measurements |

567 |
Indication of non-thermal contribution to visible femtosecond laser-induced CO oxidation on Ru(0001) |

566 |
Optical Properties of Monolayer-Protected Aluminum Clusters: Time-Dependent Density Functional Theory Study |

565 |
Real-Time Study of CVD Growth of Silicon Oxide on Rutile TiO2(110) Using Tetraethyl Orthosilicate |

564 |
Electric-Field Control of Interfering Transport Pathways in a Single-Molecule Anthraquinone Transistor |

563 |
Subspace formulation of time-dependent density functional theory for large-scale calculations |

562 |
Role of Li2O2@Li2CO3 Interfaces on Charge Transport in Nonaqueous Li-Air Batteries |

561 |
Influence of molecular conformations on the electronic structure of organic charge transfer salts |

560 |
Calculations of Al dopant in alpha-quartz using a variational implementation of the Perdew-Zunger self-interaction correction |

559 |
Self-Metalation of Phthalocyanine Molecules with Silver Surface Atoms by Adsorption on Ag(110) |

558 |
Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization |

557 |
Electrochemical Barriers Made Simple |

556 |
Atomic-Scale Modelling and its Application to Catalytic Materials Science Developing an interdisciplinary approach to modelling |

555 |
Mechanistic Pathway in the Electrochemical Reduction of CO2 on RuO2 |

554 |
Tailoring Gold Nanoparticle Characteristics and the Impact on Aqueous-Phase Oxidation of Glycerol |

553 |
Dielectric Genome of van der Waals Heterostructures |

552 |
Carbon Dioxide Reforming of Methane using an Isothermal Redox Membrane Reactor |

551 |
Accelerated DFT-Based Design of Materials for Ammonia Storage |

550 |
Impact of Ga-V Codoping on Interfacial Electron Transfer in Dye-Sensitized TiO2 |

549 |
Computation of electron energy loss spectra by an iterative method |

548 |
Hydrogen oxidation reaction on Pd(111) electrode in alkaline media: Ab-initio DFT study of OH effects |

547 |
From Chemistry to Functionality: Trends for the Length Dependence of the Thermopower in Molecular Junctions |

546 |
Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks |

545 |
First principles study of (Cd, Hg, In, Tl, Sn, Pb, As, Sb, Bi, Se) modified Pt (111), Pt(100) and Pt(211) electrodes as CO oxidation catalysts |

544 |
Ketene as a Reaction Intermediate in the Carbonylation of Dimethyl Ether to Methyl Acetate over Mordenite |

543 |
Importance of the Reorganization Energy Barrier in Computational Design of Porphyrin-Based Solar Cells with Cobalt-Based Redox Mediators |

542 |
Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides |

541 |
Design Principles of Perovskites for Thermochemical Oxygen Separation |

540 |
Rational design of metal nitride redox materials for solar-driven ammonia synthesis |

539 |
Heats of formation of solids with error estimation: The mBEEF functional with and without fitted reference energies |

538 |
Theoretical Analysis of the M12Ag32(SR)(40)(4-) and X@M12Ag32(SR)(30)(4-) Nanoclusters (M = Au, Ag; X = H, Mn) |

537 |
A Consistent Reaction Scheme for the Selective Catalytic Reduction of Nitrogen Oxides with Ammonia |

536 |
The influence of electron confinement, quantum size effects, and film morphology on the dispersion and the damping of plasmonic modes in Ag and Au thin films |

535 |
Silver (I) as DNA glue: Ag+-mediated guanine pairing revealed by removing Watson-Crick constraints |

534 |
Improved Tight-Binding Charge Transfer Model and Calculations of Energetics of a Step on the Rutile TiO2(110) Surface |

533 |
Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions |

532 |
Changing character of electronic transitions in graphene: From single-particle excitations to plasmons |

531 |
The effect of point defects on diffusion pathway within alpha-Fe |

530 |
Two-Dimensional Metal Dichalcogenides and Oxides for Hydrogen Evolution: A Computational Screening Approach |

529 |
The Role of the Anchor Atom in the Ligand of the Monolayer-Protected Au-25(XR)(18)(-) Nanocluster |

528 |
Band-gap engineering of functional perovskites through quantum confinement and tunneling |

527 |
Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations |

526 |
Impacts of Copper Position on the Electronic Structure of [Au25-xCux(SH)(18)](-) Nanoclusters |

525 |
On the interaction between gold and silver metal atoms and DNA/RNA nucleobases - a comprehensive computational study of ground state properties |

524 |
Design Principles for Metal Oxide Redox Materials for Solar-Driven Isothermal Fuel Production |

523 |
van der Waals Interactions are Critical in Car-Parrinello Molecular Dynamics Simulations of Porphyrin-Fullerene Dyads |

522 |
Isolating a Reaction Intermediate in the Hydrogenation of 2,2,2-Trifluoroacetophenone on Pt(111) |

521 |
Relationship between unbranched alkane dimer interaction energies using different theoretical methods and correlations with thermodynamic properties |

520 |
Density functional theory and chromium: Insights from the dimers |

519 |
Ultrafast Structural Pathway of Charge Transfer in N,N,N ‘,N ‘-Tetramethylethylenediamine |

518 |
Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations |

517 |
Molecular Heterojunctions of Oligo(phenylene ethynylene)s with Linear to Cruciform Framework |

516 |
The growth of Fe clusters over graphene/Cu(111) |

515 |
Molecule-like Photodynamics of Au-102(pMBA)(44) Nano cluster |

514 |
Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions |

513 |
Detection of adsorbate overlayer structural transitions using sum-frequency generation spectroscopy |

512 |
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends |

511 |
Selection of conformational states in self-assembled surface structures formed from an oligo(naphthylene-ethynylene) 3-bit binary switch |

510 |
Chemical insight from density functional modeling of molecular adsorption: Tracking the bonding and diffusion of anthracene derivatives on Cu(111) with molecular orbitals |

509 |
Density functional theory based direct comparison of coherent tunneling and electron hopping in redox-active single-molecule junctions |

508 |
Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets |

507 |
High-pressure neutron scattering of the magnetoelastic Ni-Cr Prussian blue analog |

506 |
Interference enhanced thermoelectricity in quinoid type structures |

505 |
Real-space Wigner-Seitz Cells Imaging of Potassium on Graphite via Elastic Atomic Manipulation |

504 |
Copper Induces a Core Plasmon in Intermetallic Au(144,145)-xCux(SR)(60) Nanoclusters |

503 |
Calculation of the graphene C 1s core level binding energy |

502 |
A Critical Size for Emergence of Nonbulk Electronic and Geometric Structures in Dodecanethiolate-Protected Au Clusters |

501 |
Strain sensitivity of band gaps of Sn-containing semiconductors |

500 |
Silver Sulfide Nanoclusters and the Superatom Model |

499 |
New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations |

498 |
Unified picture of the doping dependence of superconducting transition temperatures in alkali metal/ammonia intercalated FeSe |

497 |
Calculated optical absorption of different perovskite phases |

496 |
High molecular weight mechanochromic spiropyran main chain copolymers via reproducible microwave-assisted Suzuki polycondensation |

495 |
Pd2Au36(SR)(24) cluster: structure studies |

494 |
Real-space numerical grid methods in quantum chemistry |

493 |
Low temperature pollutant trapping and dissociation over two-dimensional tin |

492 |
Electronic and magnetic properties of DUT-8(Ni) |

491 |
A real-space stochastic density matrix approach for density functional electronic structure |

490 |
Optimizing a parametrized Thomas-Fermi-Dirac-Weizsacker density functional for atoms |

489 |
An old workhorse for new applications: Fe(dpm)(3) as a precursor for low-temperature PECVD of iron(III) oxide |

488 |
A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO2 reduction |

487 |
UV photoexcitation of a dissolved metalloid Ge-9 cluster compound and its extensive ultrafast response |

486 |
Design of two-photon molecular tandem architectures for solar cells by ab initio theory |

485 |
Surface-confined 2D polymerization of a brominated copper-tetraphenylporphyrin on Au(111) |

484 |
Single-chiral-catalytic-surface-sites: STM and DFT study of stereodirecting complexes formed between (R)-1-(1-naphthyl)ethylamine and ketopantolactone on Pt(111) |

483 |
A DFT study of the effect of OH groups on the optical, electronic, and structural properties of TiO2 nanoparticles |

482 |
Iron oxide cluster induced barrier-free conversion of nitric oxide to ammonia |

481 |
Single-Molecule Electrochemical Transistor Utilizing a Nickel-Pyridyl Spinterface |

480 |
Influence of Adsorbed Water on the Oxygen Evolution Reaction on Oxides |

479 |
Understanding the Early Stages of the Methanol-to-Olefin Conversion on H-SAPO-34 |

478 |
Solid solution barium-strontium chlorides with tunable ammonia desorption properties and superior storage capacity |

477 |
Real-time adaptive finite element solution of time-dependent Kohn-Sham equation |

476 |
Ab initio prediction of the equilibrium shape of supported Ag nanoparticles on alpha-Al2O3(0001) |

475 |
Design and performance characterization of electronic structure calculations on massively parallel supercomputers: a case study of GPAW on the Blue Gene/P architecture |

474 |
Enhancing Activity for the Oxygen Evolution Reaction: The Beneficial Interaction of Gold with Manganese and Cobalt Oxides |

473 |
pi-plasmon dispersion in free-standing graphene by momentum-resolved electron energy-loss spectroscopy |

472 |
Electrochemical Control of Single-Molecule Conductance by FermiLevel Tuning and Conjugation Switching |

471 |
Orbital-free density functional theory implementation with the projector augmented-wave method |

470 |
Self-interaction corrected density functional calculations of Rydberg states of molecular clusters: N,N-dimethylisopropylamine |

469 |
Operando Characterization of an Amorphous Molybdenum Sulfide Nanoparticle Catalyst during the Hydrogen Evolution Reaction |

468 |
Quantum size effect on dielectric function of ultrathin metal film: a first-principles study of Al(111) |

467 |
Triazatriangulene as Binding Group for Molecular Electronics |

466 |
Effects of exchange correlation functional on optical permittivity of gold and electromagnetic responses |

465 |
Methanol-Alkene Reactions in Zeotype Acid Catalysts: Insights from a Descriptor-Based Approach and Microkinetic Modeling |

464 |
Theoretical electron energy loss spectroscopy of isolated graphene |

463 |
PFO-BPy solubilizers for SWNTs: Modelling of polymers from oligomers |

462 |
Collective Diffusion of Gold Clusters and F-Centers at MgO(100) and CaO(100) Surfaces |

461 |
Au-36(SPh)(24) Nanomolecules: X-ray Crystal Structure, Optical Spectroscopy, Electrochemistry, and Theoretical Analysis |

460 |
Designing pi-stacked molecular structures to control heat transport through molecular junctions |

459 |
Nucleation and growth of Pt nanoparticles on reduced and oxidized rutile TiO2 (110) |

458 |
Atomic-Scale View on the H2O Formation Reaction from H-2 on O-Rich RuO2(110) |

457 |
Dynamics of the Photogenerated Hole at the Rutile TiO2(110)/Water Interface: A Nonadiabatic Simulation Study |

456 |
Toward Stronger Al-BN Nanotube Composite Materials: Insights into Bonding at the Al/BN Interface from First-Principles Calculations |

455 |
Active and Selective Conversion of CO2 to CO on Ultrathin Au Nanowires |

454 |
A Surface Coordination Network Based on Copper Adatom Trimers |

453 |
Squeezing, Then Stacking: From Breathing Pores to Three-Dimensional Ionic Self-Assembly under Electrochemical Control |

452 |
Walking-like diffusion of two-footed asymmetric aromatic adsorbates on Pt(111) |

451 |
Structure determination of chemisorbed chirality transfer complexes: Accelerated STM analysis and exchange-correlation functional sensitivity |

450 |
Ti atoms in Ru0.3Ti0.7O2 mixed oxides form active and selective sites for electrochemical chlorine evolution |

449 |
Simplified continuum solvent model with a smooth cavity based on volumetric data |

448 |
Thermodynamic aspects of dehydrogenation reactions on noble metal surfaces |

447 |
Physical Factors Affecting Charge Transfer at the Pe-COOH-TiO2 Anatase Interface |

446 |
Plasmons on the edge of MoS2 nanostructures |

445 |
Temperature- and Pressure-Induced Changes in the Crystal Structure of Sr(NH3)(8)Cl-2 |

444 |
Segregation effects on the properties of (AuAg)(147) |

443 |
Coverage-Dependent Adsorption of Bifunctional Molecules: Detailed Insights into Interactions between Adsorbates |

442 |
High-Conductive Organometallic Molecular Wires with De localized Electron Systems Strongly Coupled to Metal Electrodes |

441 |
Interplay of hydrogen bonding and molecule-substrate interaction in self-assembled adlayer structures of a hydroxyphenyl-substituted porphyrin |

440 |
Investigating energetics of Au-8 on graphene/Ru(0001) using a genetic algorithm and density functional theory |

439 |
Physical properties of alpha-Fe upon the introduction of H, He, C, and N |

438 |
Atomic and electronic structure of tetrahedral amorphous carbon surfaces from density functional theory: Properties and simulation strategies |

437 |
GOLLUM: a next-generation simulation tool for electron, thermal and spin transport |

436 |
Induced work function changes at Mg-doped MgO/Ag(001) interfaces: Combined Auger electron diffraction and density functional study |

435 |
Periodic DFT Study of Benzene Adsorption on Pd(100) and Pd(110) at Medium and Saturation Coverage |

434 |
Superatomic S-2 Silver Clusters Stabilized by a Thiolate-Phosphine Monolayer: Insight into Electronic and Optical Properties of Ag-14(SC6H3F2)(12)(PPh3)(8) and Ag-16(SC6H3F2)(14)(DPPE)(4) |

433 |
Electronic and Vibrational Properties of meso-Tetraphenylporphyrin on Silver Substrates |

432 |
Ab initio study of structural and electronic properties of partially reduced graphene oxide |

431 |
Controlling Catalytic Selectivity on Metal Nanoparticles by Direct Photoexcitation of Adsorbate-Metal Bonds |

430 |
Silicon-Carbon Bond Inversions Driven by 60-keV Electrons in Graphene |

429 |
Quantum interference in off-resonant transport through single molecules |

428 |
TDDFT Analysis of Optical Properties of Thiol Monolayer-Protected Gold and Intermetallic Silver-Gold Au-144(SR)(60) and Au84Ag60(SR)(60) Clusters |

427 |
Mechanism of Trichloroethene Hydrodehalogenation: A First-Principles Kinetic Monte Carlo Study |

426 |
Chloride-bridged, defect-dicubane {Ln(4)} core clusters: syntheses, crystal structures and magnetic properties |

425 |
Enhancing the hydrogen storage capacity of TiFe by utilizing clusters |

424 |
Bandgap calculations and trends of organometal halide perovskites |

423 |
MoS2 nanostructures: Semiconductors with metallic edges |

422 |
Simultaneous description of conductance and thermopower in single-molecule junctions from many-body ab initio calculations |

421 |
Ultrafast Electronic Relaxation and Vibrational Cooling Dynamics of Au-144(SC2H4Ph)(60) Nanocluster Probed by Transient Mid-IR Spectroscopy |

420 |
Dynamical coupling of plasmons and molecular excitations by hybrid quantum/classical calculations: time-domain approach |

419 |
Do cement nanoparticles exist in space? |

418 |
Effect of Magnetic States on the Reactivity of an FCC(111) Iron Surface |

417 |
Hydrogen-Induced Reconstruction of Cu(100): Two-Dimensional and One-Dimensional Structures of Surface Hydride |

416 |
Atomic Structure, Electronic Properties, and Reactivity of In-Plane Heterostructures of Graphene and Hexagonal Boron Nitride |

415 |
Direct Dynamics Studies of a Binuclear Metal Complex in Solution: The Interplay Between Vibrational Relaxation, Coherence, and Solvent Effects |

414 |
Optical and other material properties of SiO2 from ab initio studies |

413 |
Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure |

412 |
EON: software for long time simulations of atomic scale systems |

411 |
Intermetallic Alloys as CO Electroreduction Catalysts-Role of Isolated Active Sites |

410 |
Quasiparticle scattering from topological crystalline insulator SnTe (001) surface states |

409 |
Identification of the Catalytic Site at the Interface Perimeter of Au Clusters on Rutile TiO2(110) |

408 |
Electronic Structure and Optical Properties of the Intrinsically Chiral 16-Electron Superatom Complex [Au-20(PP3)(4)](4+) |

407 |
Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory |

406 |
Quasiparticle Level Alignment for Photocatalytic Interfaces |

405 |
Methanol-to-hydrocarbons conversion: The alkene methylation pathway |

404 |
Atomistic approach for simulating plasmons in nanostructures |

403 |
A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations |

402 |
Structural stability and electronic properties of low-index surfaces of SnS |

401 |
Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes |

400 |
Static correlation beyond the random phase approximation: Dissociating H-2 with the Bethe-Salpeter equation and time-dependent GW |

399 |
X-ray Absorption Study of Structural Coupling in Photomagnetic Prussian Blue Analogue Core@Shell Particles |

398 |
Performance Analysis of Electronic Structure Codes on HPC Systems: A Case Study of SIESTA |

397 |
A DFT Study of Linear Gold-Thiolate Superclusters Absorbing in the Therapeutic NIR Window |

396 |
Designer Titania-Supported Au-Pd Nanoparticles for Efficient Photocatalytic Hydrogen Production |

395 |
Remote Activation of Chemical Bonds in Heterogeneous Catalysis |

394 |
mBEEF: An accurate semi-local Bayesian error estimation density functional |

393 |
Low temperature hydrogenation of iron nanoparticles on graphene |

392 |
Single Crystal XRD Structure and Theoretical Analysis of the Chiral Au30S(S-t-Bu)(18) Cluster |

391 |
First-principles calculations for point defects in solids |

390 |
Communication: The influence of CO2 poisoning on overvoltages and discharge capacity in non-aqueous Li-Air batteries |

389 |
Chiral Phase Transfer and Enantioenrichment of Thiolate-Protected Au-102 Clusters |

388 |
Configurational Entropy in Ice Nanosystems: Tools for Structure Generation and Screening |

387 |
Ionic conductivity and the formation of cubic CaH2 in the LiBH4-Ca(BH4)(2) composite |

386 |
Density functional theory in the solid state |

385 |
Density functional theory based calculations of the transfer integral in a redox-active single-molecule junction |

384 |
A Survey of the Parallel Performance and Accuracy of Poisson Solvers for Electronic Structure Calculations |

383 |
Graphene Edges Dictate the Morphology of Nanoparticles during Catalytic Channeling |

382 |
Temperature effects on quantum interference in molecular junctions |

381 |
Balance of the interfacial interactions of 4,4 ‘-bipyridine at Bi(111) surface |

380 |
Hard x-ray emission spectroscopy: a powerful tool for the characterization of magnetic semiconductors |

379 |
Revealing the Adsorption Mechanisms of Nitroxides on Ultrapure, Metallicity-Sorted Carbon Nanotubes |

378 |
Effect of impurities on vacancy migration energy in Fe-based alloys |

377 |
Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion |

376 |
Modeling Methyl Chloride Photo Oxidation by Oxygen Species on TiO2(110) |

375 |
Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts |

374 |
Core level binding energies of functionalized and defective graphene |

373 |
The role of oxygen and water on molybdenum nanoclusters for electro catalytic ammonia production |

372 |
Ab initio based thermal property predictions at a low cost: An error analysis |

371 |
Ultrafast structural dynamics in Rydberg excited N,N,N ‘,N ‘-tetramethylethylenediamine: conformation dependent electron lone pair interaction and charge delocalization |

370 |
Solvation chemistry of water-soluble thiol-protected gold nanocluster Au-102 from DOSY NMR spectroscopy and DFT calculations |

369 |
Verification of the dual cycle mechanism for methanol-to-olefin conversion in HSAPO-34: a methylbenzene-based cycle from DFT calculations |

368 |
Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms |

367 |
Optimizing porphyrins for dye sensitized solar cells using large-scale ab initio calculations |

366 |
H-2 production through electro-oxidation of SO2: identifying the fundamental limitations |

365 |
Dissociation of oxygen on pristine and nitrogen-doped carbon nanotubes: a spin-polarized density functional study |

364 |
Selective poisoning of Li-air batteries for increased discharge capacity |

363 |
Soluble and stable alternating main-chain merocyanine copolymers through quantitative spiropyran-merocyanine conversion |

362 |
The molecular and magnetic structure of carbon-enclosed and partially covered Fe-55 particles |

361 |
Interactions of polymers with reduced graphene oxide: van der Waals binding energies of benzene on graphene with defects |

360 |
Supramolecular Functionalization and Concomitant Enhancement in Properties of Au-25 Clusters |

359 |
Formation of metastable, heterolytic H-pairs on the RuO2(110) surface |

358 |
Thermochemistry and micro-kinetic analysis of methanol synthesis on ZnO (0001) |

357 |
Electronic stopping power from first-principles calculations with account for core electron excitations and projectile ionization |

356 |
Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals |

355 |
Calculated formation and reaction energies of 3d transition metal oxides using a hierachy of exchange-correlation functionals |

354 |
How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS2 |

353 |
A density functional theory study of atomic steps on stoichiometric rutile TiO2(110) |

352 |
Enabling direct H2O2 production through rational electrocatalyst design |

351 |
The catalytic effect of Nb, NbO and Nb2O5 with different surface planes on dehydrogenation in MgH2: Density functional theory study |

350 |
Graphics Processing Unit acceleration of the Random Phase Approximation in the projector augmented wave method |

349 |
Competition between Icosahedral Motifs in AgCu, AgNi, and AgCo Nanoalloys: A Combined Atomistic-DFT Study |

348 |
The Influence of Functionals on Density Functional Theory Calculations of the Properties of Reducible Transition Metal Oxide Catalysts |

347 |
Interfacial oxygen under TiO2 supported Au clusters revealed by a genetic algorithm search |

346 |
Self-interaction corrected density functional calculations of molecular Rydberg states |

345 |
Birth of the Localized Surface Plasmon Resonance in Mono layer-Protected Gold Nanoclusters |

344 |
Quantitatively accurate calculations of conductance and thermopower of molecular junctions |

343 |
Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations |

342 |
Improving the Adsorption of Au Atoms and Nanoparticles on Graphite via Li Intercalation |

341 |
Koopmans’ condition in self-interaction-corrected density-functional theory |

340 |
Crystal structure analysis and first principle investigation of F doping in LiFePO4 |

339 |
Stability and bandgaps of layered perovskites for one- and two-photon water splitting |

338 |
CO dissociation on iron nanoparticles: Size and geometry effects |

337 |
Plasmons in metallic monolayer and bilayer transition metal dichalcogenides |

336 |
Hybridization of angular-momentum eigenstates in nonspherical sodium clusters |

335 |
Equilibrium Crystal Shape of Ni from First Principles |

334 |
Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods |

333 |
Methane oxidation over Pd and Pt studied by DFT and kinetic modeling |

332 |
Performance of genetic algorithms in search for water splitting perovskites |

331 |
Electronic Structure and Optical Properties of the Thiolate-Protected Au-28(SMe)(20) Cluster |

330 |
(H2O)(20) Water Clusters at Finite Temperatures |

329 |
Li+ adsorption at prismatic graphite surfaces enhances interlayer cohesion |

328 |
H-2 Dissociation over NbO: The First Step toward Hydrogenation of Mg |

327 |
Beyond the random phase approximation: Improved description of short-range correlation by a renormalized adiabatic local density approximation |

326 |
All-thiol-stabilized Ag-44 and Au12Ag32 nanoparticles with single-crystal structures |

325 |
Phase stability of chromium based compensated ferrimagnets with inverse Heusler structure |

324 |
Modelling the lattice dynamics in SixGe1-x alloys |

323 |
Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water |

322 |
Gold and Methane: A Noble Combination for Delicate Oxidation |

321 |
Protected but Accessible: Oxygen Activation by a Calixarene-Stabilized Undecagold Cluster |

320 |
Gold Nanowires: A Time-Dependent Density Functional Assessment of Plasmonic Behavior |

319 |
Interlayer Carbon Bond Formation Induced by Hydrogen Adsorption in Few-Layer Supported Graphene |

318 |
CO Intercalation of Graphene on Ir(111) in the Millibar Regime |

317 |
Stability of Pt-Modified Cu(111) in the Presence of Oxygen and Its Implication on the Overall Electronic Structure |

316 |
Lithium Chalcogenidotetrelates: LiChT-Synthesis and Characterization of New Li+ Ion Conducting Li/Sn/Se Compounds |

315 |
A variational method for density functional theory calculations on metallic systems with thousands of atoms |

314 |
A Comparative Density-Functional Theory Investigation of Oxygen Adsorption on Stepped Ni Surfaces 3(hkl) x (111) [hkl = (111), (100), (110)]: Role of Terrace Orientation |

313 |
Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex |

312 |
Layer-Resolved Study of Mg Atom Incorporation at the MgO/Ag(001) Buried Interface |

311 |
Charge localization on a redox-active single-molecule junction and its influence on coherent electron transport |

310 |
Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Delta-self-consistent field density-functional theory (Delta SCF-DFT) |

309 |
Interaction between Coronene and Graphite from Temperature-Programmed Desorption and DFT-vdW Calculations: Importance of Entropic Effects and Insights into Graphite Interlayer Binding |

308 |
Visualizing hybridized quantum plasmons in coupled nanowires: From classical to tunneling regime |

307 |
Quasiparticle GW calculations for solids, molecules, and two-dimensional materials |

306 |
Direct Imaging of Covalent Bond Structure in Single-Molecule Chemical Reactions |

305 |
Optoelectronic properties of single-layer, double-layer, and bulk tin sulfide: A theoretical study |

304 |
Acoustic phonon limited mobility in two-dimensional semiconductors: Deformation potential and piezoelectric scattering in monolayer MoS2 from first principles |

303 |
First-Principles Study of Excited State Evolution in a Protected Gold Complex |

302 |
Polycyclic Aromatic Hydrocarbons: Trends for Bonding Hydrogen |

301 |
Carbon nanotubes as heat dissipaters in microelectronics |

300 |
Controlling Hydrogenation of Graphene on Ir(111) |

299 |
Adsorption and Diffusion of Lithium on Layered Silicon for Li-Ion Storage |

298 |
Li-ion Conduction in the LiBH4:Lil System from Density Functional Theory Calculations and Quasi-Elastic Neutron Scattering |

297 |
Electrochemical CO2 and CO Reduction on Metal-Functionalized Porphyrin-like Graphene |

296 |
Screened empirical bond-order potentials for Si-C |

295 |
A full implementation of the response iteration scheme for density functional calculations |

294 |
Surface adsorption in strontium chloride ammines |

293 |
1,3-Diketone Fluids and Their Complexes with Iron |

292 |
Guest-host interactions of arenes in H-ZSM-5 and their impact on methanol-to-hydrocarbons deactivation processes |

291 |
Binding of atomic oxygen on graphene from small epoxy clusters to a fully oxidized surface |

290 |
DFT plus U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li-Air Batteries |

289 |
Environmental tight-binding modeling of nickel and cobalt clusters |

288 |
Chemisorption of hydrogen on Fe clusters through hybrid bonding mechanisms |

287 |
Argonne applications for the IBM Blue Gene/Q, Mira |

286 |
Strain field of interstitial hydrogen atom in body-centered cubic iron and its effect on hydrogen-dislocation interaction |

285 |
First-Principles Calculations of FischerTropsch Processes Catalyzed by Nitrogenase Enzymes |

284 |
Formation energies of group I and II metal oxides using random phase approximation |

283 |
Refractive Index Functions of TiO2 Nanoparticles |

282 |
Modeling thiolate-protected gold clusters with density-functional tight-binding |

281 |
Quantum Transport Modeling From First Principles |

280 |
Thiolate adsorption on Au(hkl) and equilibrium shape of large thiolate-covered gold nanoparticles |

279 |
Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding |

278 |
Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO2 Reduction to CO |

277 |
Stratified graphene/noble metal systems for low-loss plasmonics applications |

276 |
Theoretical evidence for low kinetic overpotentials in Li-O-2 electrochemistry |

275 |
Methane Catalytic Combustion on Pd-9/gamma-Al2O3 with Different Degrees of Pd Oxidation |

274 |
Structural and electronic properties of AuIr nanoalloys |

273 |
Computational screening of functionalized zinc porphyrins for dye sensitized solar cells |

272 |
Porphyrin adsorbed on the (10(1)over-bar0) surface of the wurtzite structure of ZnO - conformation induced effects on the electron transfer characteristics |

271 |
A DFT study of adsorption of perylene on clean and altered anatase (101) TiO2 |

270 |
pH in atomic scale simulations of electrochemical interfaces |

269 |
First principles investigation of zinc-anode dissolution in zinc-air batteries |

268 |
Generalized trends in the formation energies of perovskite oxides |

267 |
Large nonadiabatic quantum molecular dynamics simulations on parallel computers |

266 |
CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional |

265 |
The Oxygen Reduction Reaction on Nitrogen-Doped Graphene |

264 |
The Redox Chemistry of Gold with High-Valence Doped Calcium Oxide |

263 |
Charging properties of gold clusters in different environments |

262 |
Electronic Origin of the Surface Reactivity of Transition-Metal-Doped TiO2(110) |

261 |
Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters |

260 |
Avoiding pitfalls in the modeling of electrochemical interfaces |

259 |
The structural and electronic properties of small osmium clusters (2-14): A density functional theory study |

258 |
Spatially resolved quantum plasmon modes in metallic nano-films from first-principles |

257 |
Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study |

256 |
Thermodynamics of Pore Filling Metal Clusters in Metal Organic Frameworks: Pd in UiO-66 |

255 |
Oxidative trends of TiO2-hole trapping at anatase and rutile surfaces |

254 |
Singular characteristics and unique chemical bond activation mechanisms of photocatalytic reactions on plasmonic nanostructures |

253 |
Finite-Size Effects in O and CO Adsorption for the Late Transition Metals |

252 |
Au-40(SR)(24) Cluster as a Chiral Dimer of 8-Electron Superatoms: Structure and Optical Properties |

251 |
TDDFT study of time-dependent and static screening in graphene |

250 |
Density functional theory molecular dynamics study of the Au-25(SR)(18)(-) cluster |

249 |
Optical and elastic properties of diamond-like carbon with metallic inclusions: A theoretical study |

248 |
Graphene Coatings: Probing the Limits of the One Atom Thick Protection Layer |

247 |
Volcano Relations for Oxidation of Hydrogen Halides over Rutile Oxide Surfaces |

246 |
Global Minima of Protonated Water Clusters (H2O)(20)H+ Revisited |

245 |
A van der Waals density functional study of chloroform and other trihalomethanes on graphene |

244 |
Nonequilibrium thermodynamics of interacting tunneling transport: variational grand potential, density functional formulation and nature of steady-state forces |

243 |
Rationale for switching to nonlocal functionals in density functional theory |

242 |
Desorption of n-alkanes from graphene: a van der Waals density functional study |

241 |
Physisorption of nucleobases on graphene: a comparative van der Waals study |

240 |
Experimental and Theoretical Determination of the Optical Gap of the Au-144(SC2H4Ph)(60) Cluster and the (Au/Ag)(144)(SC2H4Ph)(60) Nanoalloys |

239 |
New cubic perovskites for one- and two-photon water splitting using the computational materials repository |

238 |
LIBXC: A library of exchange and correlation functionals for density functional theory |

237 |
Maximally localized Wannier functions: Theory and applications |

236 |
DFT-based tight-binding modeling of iron-carbon |

235 |
Effects of Silver Doping on the Geometric and Electronic Structure and Optical Absorption Spectra of the Au25-nAgn(SH)(18)(-) (n=1, 2, 4, 6, 8, 10, 12) Bimetallic Nanoclusters |

234 |
Ab Initio Parametrized Force Field for the Flexible Metal-Organic Framework MIL-53(Al) |

233 |
Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22 |

232 |
Initial Stages of Growth of Nitrogen-Doped Single-Walled Carbon Nanotubes |

231 |
Reactivity and Morphology of Oxygen-Modified Au Surfaces |

230 |
Understanding Charge Transfer in Donor-Acceptor/Metal Systems: A Combined Theoretical and Experimental Study |

229 |
Tuning the magnetic moments in zigzag graphene nanoribbons: Effects of metal substrates |

228 |
Phase Transition of Mg during Hydrogenation of Mg-Nb2O5 Evaporated Composites |

227 |
Extending the random-phase approximation for electronic correlation energies: The renormalized adiabatic local density approximation |

226 |
Structural and Theoretical Basis for Ligand Exchange on Thiolate Monolayer Protected Gold Nanoclusters |

225 |
Evidence of Scrambling over Ruthenium-based Catalysts in Supercritical-water Gasification |

224 |
Anomalous insulator-metal transition in boron nitride-graphene hybrid atomic layers |

223 |
Reversible graphene-metal contact through hydrogenation |

222 |
Graphene on metal surfaces and its hydrogen adsorption: A meta-GGA functional study |

221 |
Structure and Mobility of Metal Clusters in MOFs: Au, Pd, and AuPd Clusters in MOF-74 |

220 |
Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies |

219 |
Edge currents and nanopore arrays in zigzag and chiral graphene nanoribbons as a route toward high-ZT thermoelectrics |

218 |
Scanning Tunneling Microscopy Evidence for the Dissociation of Carbon Monoxide on Ruthenium Steps |

217 |
ERKALEuA flexible program package for X-ray properties of atoms and molecules |

216 |
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation |

215 |
Progress in Understanding Controlled Single-Walled Carbon Nanotube Growth from Computer Simulations |

214 |
Elementary steps of syngas reactions on Mo2C(001): Adsorption thermochemistry and bond dissociation |

213 |
Construction of New Electronic Density Functionals with Error Estimation Through Fitting |

212 |
Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project |

211 |
Balance of Nanostructure and Bimetallic Interactions in Pt Model Fuel Cell Catalysts: In Situ XAS and DFT Study |

210 |
EXPERIMENTAL EVIDENCE FOR THE FORMATION OF HIGHLY SUPERHYDROGENATED POLYCYCLIC AROMATIC HYDROCARBONS THROUGH H ATOM ADDITION AND THEIR CATALYTIC ROLE IN H-2 FORMATION |

209 |
Packing Defects into Ordered Structures: Strands on TiO2 |

208 |
Methanol Oxidation on Model Elemental and Bimetallic Transition Metal Surfaces |

207 |
Magnetoresistance and negative differential resistance in Ni/graphene/Ni vertical heterostructures driven by finite bias voltage: A first-principles study |

206 |
Magnetism in nanoscale graphite flakes as seen via electron spin resonance |

205 |
Understanding the electrocatalysis of oxygen reduction on platinum and its alloys |

204 |
Enhanced charge transfer by phenyl groups at a rubrene/C-60 interface |

203 |
Oxidation State and Symmetry of Magnesia-Supported Pd13Ox Nanocatalysts Influence Activation Barriers of CO Oxidation |

202 |
Adsorption, mobility, and dimerization of benzaldehyde on Pt(111) |

201 |
Adsorption and Cyclotrimerization Kinetics of C2H2 at a Cu(110) Surface |

200 |
Ab-initio calculations of the direct and hydrogen-assisted dissociation of CO on Fe(310) |

199 |
Ab initio nonequilibrium quantum transport and forces with the real-space projector augmented wave method |

198 |
Unraveling the acoustic electron-phonon interaction in graphene |

197 |
First-principles analysis of photocurrent in graphene PN junctions |

196 |
Perspective on density functional theory |

195 |
NaBr Poisoning of Au/TiO2 Catalysts: Effects on Kinetics, Poisoning Mechanism, and Estimation of the Number of Catalytic Active Sites |

194 |
Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method |

193 |
Understanding Periodic Dislocations in 2D Supramolecular Crystals: The PFP/Ag(111) Interface |

192 |
Study of Alkylthiolate Self-assembled Monolayers on Au(111) Using a Semilocal meta-GGA Density Functional |

191 |
Phonon-limited mobility in n-type single-layer MoS2 from first principles |

190 |
Systematic Study of Au-6 to Au-12 Gold Clusters on MgO(100) F Centers Using Density-Functional Theory |

189 |
O(N) methods in electronic structure calculations |

188 |
The Active Phase of Palladium during Methane Oxidation |

187 |
First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodes |

186 |
Promoter effect of BaO on CO oxidation on PdO surfaces |

185 |
Supramolecular Environment-Dependent Electronic Properties of Metal-Organic Interfaces. |

184 |
A self-consistent DFT+DMFT scheme in the projector augmented wave method: applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT+U |

183 |
Channeling of charge carrier plasmons in carbon nanotubes |

182 |
Computational screening of perovskite metal oxides for optimal solar light capture |

181 |
Preservation of the Pt(100) surface reconstruction after growth of a continuous layer of graphene |

180 |
Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces |

179 |
Nonmagnetic and magnetic thiolate-protected Au-25 superatoms on Cu(111), Ag(111), and Au(111) surfaces |

178 |
Physisorption of benzene on a tin dioxide surface: van der Waals interaction |

177 |
Ethanol Diffusion on Rutile TiO2(110) Mediated by H Adatoms |

176 |
X-ray emission spectroscopy and density functional study of CO/Fe(100) |

175 |
PYCLAW: ACCESSIBLE, EXTENSIBLE, SCALABLE TOOLS FOR WAVE PROPAGATION PROBLEMS |

174 |
One-pot synthesis and characterization of subnanometre-size benzotriazolate protected copper clusters |

173 |
The halogen analogs of thiolated gold nanoclusters |

172 |
DFT studies of oxidation routes for Pd-9 clusters supported on gamma-alumina |

171 |
The electronic structure of Ge-9[Si(SiMe3)(3)](3)(-): a superantiatom complex |

170 |
Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory |

169 |
Solvent driven formation of silver embedded resorcinarene nanorods |

168 |
Water monomer interaction with gold nanoclusters from van der Waals density functional theory |

167 |
Scanning Tunneling Microscopy Measurements of the Full Cycle of a Heterogeneous Asymmetric Hydrogenation Reaction on Chirally Modified Pt(111) |

166 |
Progressive Shortening of sp-Hybridized Carbon Chains through Oxygen-Induced Cleavage |

165 |
First-principles study of surface plasmons on Ag(111) and H/Ag(111) |

164 |
Formation and Oxidation of Linear Carbon Chains and Their Role in the Wear of Carbon Materials |

163 |
Electronic shell structure and chemisorption on gold nanoparticles |

162 |
Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like |

161 |
Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O-2 batteries |

160 |
Trends in oxygen reduction and methanol activation on transition metal chalcogenides |

159 |
Thermally activated transformation of the adsorption configurations of a complex molecule on a Cu(111) surface |

158 |
Steps on rutile TiO2(110): Active sites for water and methanol dissociation |

157 |
An implementation of core level spectroscopies in a real space Projector Augmented Wave density functional theory code |

156 |
On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals |

155 |
Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions |

154 |
Au-40: A large tetrahedral magic cluster |

153 |
Oxidation of Pt(111) under Near-Ambient Conditions |

152 |
First-principles study for the adsorption of segments of BPA-PC on alpha-Al2O3(0001) |

151 |
Controlling the transmission line shape of molecular t-stubs and potential thermoelectric applications |

150 |
All-electron time-dependent density functional theory with finite elements: Time-propagation approach |

149 |
Pseudopotential approximation in van derWaals density functional calculations |

148 |
Parameterization of tight-binding models from density functional theory calculations |

147 |
Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition-Metal Substitution |

146 |
Adaptation of the projector-augmented-wave formalism to the treatment of orbital-dependent exchange-correlation functionals |

145 |
Robust conductance of dumbbell molecular junctions with fullerene anchoring groups |

144 |
Role of the Interface between Pd and PdO in Methane Dissociation |

143 |
Dispersive and Covalent Interactions between Graphene and Metal Surfaces from the Random Phase Approximation |

142 |
Electronic hole transfer in rutile and anatase TiO2: Effect of a delocalization error in the density functional theory on the charge transfer barrier height |

141 |
Direct Evidence for Ethanol Dissociation on Rutile TiO2(110) |

140 |
Computing C1s X-ray Absorption for Single-Walled Carbon Nanotubes with Distinct Electronic Type |

139 |
Electronic Structure and Bonding of Icosahedral Core-Shell Gold-Silver Nanoalloy Clusters Au144-xAgx(SR)(60) |

138 |
Tuning MgB2(0001) surface states through surface termination |

137 |
Evidence of superatom electronic shells in ligand-stabilized aluminum clusters |

136 |
Nonspectral Methods for Solving the Schrodinger Equation for Electronic and Vibrational Problems |

135 |
Self-consistent meta-generalized gradient approximation study of adsorption of aromatic molecules on noble metal surfaces |

134 |
ALD Grown Aluminum Oxide Submonolayers in Dye-Sensitized Solar Cells: The Effect on Interfacial Electron Transfer and Performance |

133 |
Construction and performance of fully numerical optimum atomic basis sets |

132 |
Finite Size Effects in Chemical Bonding: From Small Clusters to Solids |

131 |
Interaction of Au-16 Nanocluster with Defects in Supporting Graphite: A Density-Functional Study |

130 |
Ab Initio Calculations of the Electronic Properties of Polypyridine Transition Metal Complexes and Their Adsorption on Metal Surfaces in the Presence of Solvent and Counterions |

129 |
Multiterminal single-molecule-graphene-nanoribbon junctions with the thermoelectric figure of merit optimized via evanescent mode transport and gate voltage |

128 |
Electronic structure of gold, aluminum, and gallium superatom complexes |

127 |
Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method |

126 |
Atomic-Scale Modeling of Particle Size Effects for the Oxygen Reduction Reaction on Pt |

125 |
Tight-binding simulation of transition-metal alloys |

124 |
Linear density response function in the projector augmented wave method: Applications to solids, surfaces, and interfaces |

123 |
PbSe nanocrystals remain intrinsic after surface adsorption of hydrazine |

122 |
Visible-light-enhanced catalytic oxidation reactions on plasmonic silver nanostructures |

121 |
The Al50Cp*(12) Cluster - A 138-Electron Closed Shell (L=6) Superatom |

120 |
A mesh-free convex approximation scheme for Kohn-Sham density functional theory |

119 |
Optimized orthogonal tight-binding basis: Application to iron |

118 |
Adsorption properties versus oxidation states of rutile TiO2(110) |

117 |
Density Functional Theory Study on Propane and Propene Adsorption on Pt(111) and PtSn Alloy Surfaces |

116 |
The role of transition metal interfaces on the electronic transport in lithium-air batteries |

115 |
Understanding Checkpointing Overheads on Massive-Scale Systems: Analysis of the IBM Blue Gene/P System |

114 |
Atomic Layer Deposition of Aluminum Oxide on TiO2 and Its Impact on N3 Dye Adsorption from First Principles |

113 |
Size and Shape Dependence of the Electronic and Spectral Properties in TiO2 Nanoparticles |

112 |
Pyrene: Hydrogenation, hydrogen evolution, and pi-band model |

111 |
Stacking and band structure of van derWaals bonded graphane multilayers |

110 |
Charge-transfer model for carbonaceous electrodes in polar environments |

109 |
Electronic hole localization in rutile and anatase TiO2 - Self-interaction correction in Delta-SCF DFT |

108 |
Robust acceleration of self consistent field calculations for density functional theory |

107 |
Nonlocal Screening of Plasmons in Graphene by Semiconducting and Metallic Substrates: First-Principles Calculations |

106 |
Improving transition voltage spectroscopy of molecular junctions |

105 |
Electronic and Vibrational Signatures of the Au-102(p-MBA)(44) Cluster |

104 |
Van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility |

103 |
Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions |

102 |
A 58-electron superatom-complex model for the magic phosphine-protected gold clusters (Schmid-gold, Nanogold (R)) of 1.4-nm dimension |

101 |
Graphical prediction of quantum interference-induced transmission nodes in functionalized organic molecules |

100 |
Mechanism of the initial stages of nitrogen-doped single-walled carbon nanotube growth |

99 |
Thermodynamic and kinetic properties of hydrogen defect pairs in SrTiO3 from density functional theory |

98 |
Solid-State Reactions in Binary Molecular Assemblies of F16CuPc and Pentacene |

97 |
GPAW - massively parallel electronic structure calculations with Python-based software |

96 |
Ligand Protected Gold Alloy Clusters as Superatoms |

95 |
‘Ligand-Free’ Cluster Quantized Charging in an Ionic Liquid |

94 |
Ab Initio Adsorption Thermodynamics of H2S and H-2 on Ni(111): The Importance of Thermal Corrections and Multiple Reaction Equilibria |

93 |
First-principles modelling of scanning tunneling microscopy using non-equilibrium Green’s functions |

92 |
A combined photoemission and ab initio study of the electronic structure of (6,4)/(6,5) enriched single wall carbon nanotubes |

91 |
Mechanism study of floating catalyst CVD synthesis of SWCNTs |

90 |
Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes |

89 |
Low O-2 dissociation barrier on Pt(111) due to adsorbate-adsorbate interactions |

88 |
The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations |

87 |
Effective elastic properties of a van der Waals molecular monolayer at a metal surface |

86 |
Real-space electronic structure calculations with full-potential all-electron precision for transition metals |

85 |
Desorption of H atoms from graphite (0001) using XUV free electron laser pulses |

84 |
Electronic structure packages: Two implementations of the projector augmented wave (PAW) formalism |

83 |
Graphene on the Ir(111) surface: from van der Waals to strong bonding |

82 |
First-principles calculations of graphene nanoribbons in gaseous environments: Structural and electronic properties |

81 |
First Principles Studies of the Effect of Nickel Carbide Catalyst Composition on Carbon Nanotube Growth |

80 |
The Relation between Structure and Quantum Interference in Single Molecule Junctions |

79 |
DFT plus U study of defects in bulk rutile TiO2 |

78 |
Memory effects in nonadiabatic molecular dynamics at metal surfaces |

77 |
On the Structure of a Thiolated Gold Cluster: Au-44(SR)(28)(2-) |

76 |
Thiolate-Protected Au-25 Superatoms as Building Blocks: Dimers and Crystals |

75 |
Combined experimental and ab initio study of the electronic structure of narrow-diameter single-wall carbon nanotubes with predominant (6,4),(6,5) chirality |

74 |
Quantifying transition voltage spectroscopy of molecular junctions: Ab initio calculations |

73 |
A Density Functional Theory study on gold cyanide interactions: The fundamentals of ore cleaning |

72 |
Kohn-Sham potential with discontinuity for band gap materials |

71 |
CO oxidation on PdO surfaces |

70 |
Theoretical Characterization of Cyclic Thiolated Copper, Silver, and Gold Clusters |

69 |
Electron Stimulation of Internal Torsion of a Surface-Mounted Molecular Rotor |

68 |
Quantum corrected Langevin dynamics for adsorbates on metal surfaces interacting with hot electrons |

67 |
Atomistic Insights into the Running-in, Lubrication, and Failure of Hydrogenated Diamond-Like Carbon Coatings |

66 |
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method |

65 |
Site Specificity in Femtosecond Laser Desorption of Neutral H Atoms from Graphite(0001) |

64 |
Modeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes |

63 |
Chirality and Electronic Structure of the Thiolate-Protected Au-38 Nanocluster |

62 |
Electrochemical control of quantum interference in anthraquinone-based molecular switches |

61 |
Projector augmented wave formulation of Hartree-Fock calculations of electronic structure |

60 |
Oligomeric Gold-Thiolate Units Define the Properties of the Molecular Junction between Gold and Benzene Dithiols |

59 |
Penetration of thin C-60 films by metal nanoparticles |

58 |
RPBE-vdW Description of Benzene Adsorption on Au(111) |

57 |
How to observe the oxidation of magnesia-supported Pd clusters by scanning tunnelling microscopy |

56 |
Experimental and Density Functional Theory Analysis of Serial Introductions of Electron-Withdrawing Ligands into the Ligand Shell of a Thiolate-Protected Au-25 Nanoparticle |

55 |
Water Dissociation on MgO/Ag(100): Support Induced Stabilization or Electron Pairing? |

54 |
Quantum size effects in ambient CO oxidation catalysed by ligand-protected gold clusters |

53 |
Numerical Methods for Electronic Structure Calculations of Materials |

52 |
Vibrationally mediated control of single-electron transmission in weakly coupled molecule-metal junctions |

51 |
Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice |

50 |
Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery |

49 |
Fully self-consistent GW calculations for molecules |

48 |
Graphene on metals: A van der Waals density functional study |

47 |
Atomistic modeling of interfaces and their impact on microstructure and properties |

46 |
Chemical accuracy for the van der Waals density functional |

45 |
Theoretical and experimental factors affecting measurements of semiconductor mean inner potentials |

44 |
Complementarity between high-energy photoelectron and L-edge spectroscopy for probing the electronic structure of 5d transition metal catalysts |

43 |
Adsorption and activation of O-2 at Au chains on MgO/Mo thin films |

42 |
Formation of Gold(I) Edge Oxide at Flat Gold Nanoclusters on an Ultrathin MgO Film under Ambient Conditions |

41 |
Insight from First-Principles Calculations into the Interactions between Hydroxybenzoic Acids and Alkali Chloride Surfaces |

40 |
The effect of Co-promotion on MoS2 catalysts for hydrodesulfurization of thiophene: A density functional study |

39 |
Origin of Power Laws for Reactions at Metal Surfaces Mediated by Hot Electrons |

38 |
Low Temperature CO Oxidation over Supported Ultrathin MgO Films |

37 |
Localized atomic basis set in the projector augmented wave method |

36 |
Density-functional tight-binding for beginners |

35 |
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials |

34 |
Ligand-Protected Gold Alloy Clusters: Doping the Superatom |

33 |
Characterization of Iron-Carbonyl-Protected Gold Clusters |

32 |
All-electron density functional theory and time-dependent density functional theory with high-order finite elements |

31 |
2D-3D Transition for Cationic and Anionic Gold Clusters: A Kinetic Energy Density Functional Study |

30 |
Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers |

29 |
Inelastic scattering in a local polaron model with quadratic coupling to bosons |

28 |
Linear Augmented Slater-Type Orbital Method for Free Standing Clusters |

27 |
Quantum Well States in Two-Dimensional Gold Clusters on MgO Thin Films |

26 |
Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach |

25 |
First-principles study of leakage current through a Si/SiO2 interface |

24 |
First-Principles Study on Even-Odd Conductance Oscillation of Pt Atomic Nanowires |

23 |
Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS2 |

22 |
Bright Beaches of Nanoscale Potassium Islands on Graphite in STM Imaging |

21 |
Effect of subsurface Ti-interstitials on the bonding of small gold clusters on rutile TiO2(110) |

20 |
Gold in graphene: In-plane adsorption and diffusion |

19 |
Analyzing Checkpointing Trends for Applications on the IBM Blue Gene/P System |

18 |
Hot-electron-mediated desorption rates calculated from excited-state potential energy surfaces |

17 |
The interplay of van der Waals and weak chemical forces in the adsorption of salicylic acid on NaCl(001) |

16 |
Density functional theory for transition metals and transition metal chemistry |

15 |
A density functional investigation of thiolate-protected bimetal PdAu24(SR)(18)(z) clusters: doping the superatom complex |

14 |
Synthesis, Stabilization, Functionalization and, DFT Calculations of Gold Nanoparticles in Fluorous Phases (PTFE and Ionic Liquids) |

13 |
Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations |

12 |
Delta self-consistent field method to obtain potential energy surfaces of excited molecules on surfaces |

11 |
A unified view of ligand-protected gold clusters as superatom complexes |

10 |
Daubechies wavelets as a basis set for density functional pseudopotential calculations |

9 |
Time-dependent density-functional theory in the projector augmented-wave method |

8 |
On the structure of thiolate-protected Au-25 |

7 |
Evolution-operator method for density functional theory |

6 |
First-principles study of electron-conduction properties of C-60 bridges |

5 |
A general and efficient pseudopotential Fourier filtering scheme for real space methods using mask functions |

4 |
Car-Parrinello molecular dynamics using real space wavefunctions |

3 |
Three real-space discretization techniques in electronic structure calculations |

2 |
Implementation of linear-scaling plane wave density functional theory on parallel computers |

1 |
Bayesian error estimation in density-functional theory |