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


(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:


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)


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)


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)


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)


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)


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
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)
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