Literature

Reports, presentations, and theses using gpaw

  • Summer-school 2014 talk about PAW, GPAW and ASE: ss14.pdf

  • A short note on the basics of PAW: paw_note.pdf

  • A master thesis on the inclusion of non-local exact exchange in the PAW formalism, and the implementation in gpaw: rostgaard_master.pdf

  • A master thesis on the inclusion of a localized basis in the PAW formalism, plus implementation and test results in GPAW: marco_master.pdf

  • A master thesis on the inclusion of localized basis sets in the PAW formalism, focusing on basis set generation and force calculations: askhl_master.pdf

  • A course report on a project involving the optimization of the setups (equivalent of pseudopotentials) in gpaw: askhl_10302_report.pdf

  • Slides from a talk about PAW: mortensen_paw.pdf

  • Slides from a talk about GPAW development: mortensen_gpaw-dev.pdf

  • Slides from a mini symposium during early development stage: mortensen_mini2003talk.pdf

Articles on the PAW formalism

The original article introducing the PAW formalism:
P. E. Blöchl
Physical Review B, Vol. 50, 17953, 1994
A different formulation of PAW by Kresse and Joubert designed to make the transition from USPP to PAW easy.
G. Kresse and D. Joubert
Physical Review B, Vol. 59, 1758, 1999
A second, more pedagogical, article on PAW by Blöchl and co-workers.
P. E. Blöchl, C. J. Först, and J. Schimpl
Bulletin of Materials Science, Vol. 26, 33, 2003

Citations of the GPAW method papers

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(updated on May 18, 2013)

The total number of citations above is the number of publications citing at least one of the other papers, not the sum of all citation counts.

The six method papers are:

gpaw1:

J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen

Real-space grid implementation of the projector augmented wave method

Physical Review B, Vol. 71, 035109 (2005)

tddft:

M. Walter, H. Häkkinen, L. Lehtovaara, M. Puska, J. Enkovaara, C. Rostgaard, and J. J. Mortensen

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

Journal of Chemical Physics, Vol. 128, 244101 (2008)

lcao:

A. H. Larsen, M. Vanin, J. J. Mortensen, K. S. Thygesen, and K. W. Jacobsen

Localized atomic basis set in the projector augmented wave method

Physical Review B, Vol. 80, 195112 (2009)

gpaw2:

J. Enkovaara, C. Rostgaard, J. J. Mortensen, J. Chen, M. Dulak, L. Ferrighi, J. Gavnholt, C. Glinsvad, V. Haikola, H. A. Hansen, H. H. Kristoffersen, M. Kuisma, A. H. Larsen, L. Lehtovaara, M. Ljungberg, O. Lopez-Acevedo, P. G. Moses, J. Ojanen, T. Olsen, V. Petzold, N. A. Romero, J. Stausholm, M. Strange, G. A. Tritsaris, M. Vanin, M. Walter, B. Hammer, H. Häkkinen, G. K. H. Madsen, R. M. Nieminen, J. K. Nørskov, M. Puska, T. T. Rantala, J. Schiøtz, K. S. Thygesen, and K. W. Jacobsen

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

J. Phys.: Condens. Matter 22, 253202 (2010)

response:

Jun Yan, Jens. J. Mortensen, Karsten W. Jacobsen, and Kristian S. Thygesen

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

Phys. Rev. B 83, 245122 (2011)

csm:

A. Held and M. Walter

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

J. Chem. Phys. 141, 174108 (2014)

All citing articles:

#

title

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