List of works - William Andrew Goddard III

A Highly Active Star Decahedron Cu Nanocatalyst for Hydrocarbon Production at Low Overpotentials

scientific article published on 14 December 2018

A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-b-PCL) micelles

scientific article published on 20 October 2020

A push-button molecular switch

scientific article published on 01 August 2009

A radically configurable six-state compound

scientific article

Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

scientific article published on 01 October 2019

Activation mechanism of the G protein-coupled sweet receptor heterodimer with sweeteners and allosteric agonists

scientific article published on 22 February 2017

Anomalies in Supercooled Water at ∼230 K Arise from a 1D Polymer to 2D Network Topological Transformation

scientific article published on 03 October 2019

Asymmetric twins in boron rich boron carbide

scientific article published on 01 May 2018

Atomic H-Induced Mo2C Hybrid as an Active and Stable Bifunctional Electrocatalyst

scientific article

Atomistic Description of Ionic Diffusion in PEO–LiTFSI: Effect of Temperature, Molecular Weight, and Ionic Concentration

Atomistic Mechanisms Underlying Selectivities in C(1) and C(2) Products from Electrochemical Reduction of CO on Cu(111).

scientific article published on 21 December 2016

Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility

scientific article published on 31 August 2015

CO Coupling Chemistry of a Terminal Mo Carbide: Sequential Addition of Proton, Hydride, and CO Releases Ethenone

scientific article published on 19 September 2019

Catalytic Synthesis of Superlinear Alkenyl Arenes Using a Rh(I) Catalyst Supported by a “Capping Arene” Ligand: Access to Aerobic Catalysis

scientific article published on 29 November 2018

Computational Design of a Pincer Phosphinito Vanadium ((OPO)V) Propane Monoxygenation Homogeneous Catalyst Based on the Reduction-Coupled Oxo Activation (ROA) Mechanism

Computational and experimental demonstrations of one-pot tandem catalysis for electrochemical carbon dioxide reduction to methane

scientific article published on 26 July 2019

Controlling the Shapes of Nanoparticles by Dopant-Induced Enhancement of Chemisorption and Catalytic Activity: Application to Fe-Based Ammonia Synthesis

scientific article published on 23 December 2020

Correction to "Reaction Mechanism, Origins of Enantioselectivity, and Reactivity Trends in Asymmetric Allylic Alkylation: A Comprehensive Quantum Mechanics Investigation of a C(sp<sup>3</sup>)-C(sp<sup>3</sup>) Cross-Coupling"

scientific article published on 04 December 2020

Correction to Proton or Metal? The H/D Exchange of Arenes in Acidic Solvents

scholarly article published in ACS Catalysis

Critical Points and Random Events That Shaped the Early Career of William A. Goddard III

article

Csp3-Csp3 Bond-Forming Reductive Elimination from Well-Defined Copper(III) Complexes

scientific article published on 06 February 2019

Cu metal embedded in oxidized matrix catalyst to promote CO2 activation and CO dimerization for electrochemical reduction of CO2.

scientific article

Defect-Controlled Electronic Structure and Phase Stability in Thermoelectric Skutterudite CoSb3

Deformation and spallation of shocked Cu bicrystals withΣ3 coherent and symmetric incoherent twin boundaries

article by W. Z. Han et al published 11 January 2012 in Physical Review B

Deformation mechanisms in high-efficiency thermoelectric layered Zintl compounds

Design of a Graphene Nitrene Two-Dimensional Catalyst Heterostructure Providing a Well-Defined Site Accommodating One to Three Metals, with Application to CO2 Reduction Electrocatalysis for the Two-Metal Case

scientific article published on 17 March 2020

Design of a One-Dimensional Stacked Spin Peierls System with Room-Temperature Switching from Quantum Mechanical Predictions

scientific article published on 09 October 2019

Discovery of Novel Biased Opioid Receptor Ligands through Structure-Based Pharmacophore Virtual Screening and Experiment

scientific article published on 26 September 2019

Discrete Dimers of Redox-Active and Fluorescent Perylene Diimide-Based Rigid Isosceles Triangles in the Solid State

scientific article published on 10 January 2019

Donor-Acceptor Oligorotaxanes Made to Order

article

Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper

scientific article published on 23 April 2019

Dual-Phase Mechanism for the Catalytic Conversion of n-Butane to Maleic Anhydride by the Vanadyl Pyrophosphate Heterogeneous Catalyst

Ductile deformation mechanism in semiconductor α-Ag2S

Ductility in Crystalline Boron Subphosphide (B12P2) for Large Strain Indentation

Effects of Lewis Acidic Metal Ions (M) on Oxygen-Atom Transfer Reactivity of Heterometallic Mn3MO4 Cubane and Fe3MO(OH) and Mn3MO(OH) Clusters.

scientific article published on 7 February 2019

Electrocatalysis at Organic-Metal Interfaces: Identification of Structure-Reactivity Relationships for CO2 Reduction at Modified Cu Surfaces

scientific article published on 29 April 2019

Electrochemical CO Reduction Builds Solvent Water into Oxygenate Products

scientific article published on 20 July 2018

Electrochemical Switching of a Fluorescent Molecular Rotor Embedded within a Bistable Rotaxane

scientific article published on 29 May 2020

Energetically Demanding Transport in a Supramolecular Assembly

scientific article published on 10 October 2014

Experimentally-based recommendations of density functionals for predicting properties in mechanically interlocked molecules.

scientific article published on 21 October 2008

Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH

scientific article published on 29 May 2018

Factors affecting cyclic durability of all-solid-state lithium batteries using poly(ethylene oxide)-based polymer electrolytes and recommendations to achieve improved performance

article

Finite-pulse waves for efficient suppression of evolving mesoscale dendrites in rechargeable batteries

scientific article published on 01 October 2019

First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces

article published in the Proceedings of the National Academy of Sciences of the United States of America

First-Order Phase Transition in Liquid Ag to the Heterogeneous G-Phase

scientific article published on 10 January 2020

First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition

article published in the Proceedings of the National Academy of Sciences of the United States of America

Folding of Oligoviologens Induced by Radical–Radical Interactions

scientific article published on 08 January 2015

Formation of carbon-nitrogen bonds in carbon monoxide electrolysis

scientific article published on 23 August 2019

Free Energy Landscape of Sodium Solvation into Graphite

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K.

scientific article published on 6 February 2017

Functionally rigid and degenerate molecular shuttles.

scientific article

Grain Boundaries Softening Thermoelectric Oxide BiCuSeO

scientific article published on 09 February 2018

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry ⬇️

scientific article published in March 2017

Highly Stable Organic Bisradicals Protected by Mechanical Bonds

scientific article published on 07 April 2020

Highly stable tetrathiafulvalene radical dimers in [3]catenanes

scientific article published on 25 July 2010

Ideal Strength and Deformation Mechanism in High-Efficiency Thermoelectric SnSe

Identification of the Selective Sites for Electrochemical Reduction of CO to C2+ Products on Copper Nanoparticles by Combining Reactive Force Fields, Density Functional Theory, and Machine Learning

scholarly article by Yufeng Huang et al published 8 November 2018 in ACS Energy Letters

Identifying Active Sites for CO2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations

scientific article published on 09 July 2019

Improved Ductility of B12 Icosahedra-based Superhard Materials through Icosahedral Slip

In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–xFexOOH) Catalysts for Oxygen Evolution Reaction

scientific article published on 21 May 2018

In Silico Optimization of Organic–Inorganic Hybrid Perovskites for Photocatalytic Hydrogen Evolution Reaction in Acidic Solution

scholarly article by Lu Wang et al published 4 August 2018 in Journal of Physical Chemistry C

Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes

scientific article published on 6 June 2016

Initial Steps in Forming the Electrode-Electrolyte Interface: H2O Adsorption and Complex Formation on the Ag(111) Surface from Combining Quantum Mechanics Calculations and Ambient Pressure X-ray Photoelectron Spectroscopy

scientific article published on 18 April 2019

Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations

scientific article published on 31 July 2019

Interface dynamics: Mechanisms of stabilization and destabilization and structure of flow fields

article published in the Proceedings of the National Academy of Sciences of the United States of America

Interfaces and mixing: Nonequilibrium transport across the scales

scientific article published on 01 September 2019

Intramolecular Energy and Electron Transfer within a Diazaperopyrenium-Based Cyclophane

scientific article published on 22 February 2017

Isolation by crystallization of translational isomers of a bistable donor-acceptor [2]catenane.

scientific article

Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations

scientific article published on 01 January 2020

Liquid water is a dynamic polydisperse branched polymer

article

London Dispersion Corrections to Density Functional Theory for Transition Metals Based on Fitting to Experimental Temperature-Programmed Desorption of Benzene Monolayers

scientific article published on 11 December 2020

Machine Learning Predicts the X-ray Photoelectron Spectroscopy of the Solid Electrolyte Interface of Lithium Metal Battery

scientific article published in 2022

Measurement of the ground-state distributions in bistable mechanically interlocked molecules using slow scan rate cyclic voltammetry

scientific article published on 30 November 2011

Mechanical Bonds and Topological Effects in Radical Dimer Stabilization

scientific article published on 29 July 2014

Mechanical-Bond-Protected, Air-Stable Radicals.

scientific article published on 14 August 2017

Mechanically bonded macromolecules

scientific article

Mechanically stabilized tetrathiafulvalene radical dimers

scientific article published on 2 March 2011

Mechanism and kinetics for both thermal and electrochemical reduction of N2 catalysed by Ru(0001) based on quantum mechanics

scientific article published on 06 August 2019

Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells.

scientific article published on 9 January 2017

Mechanism of Hydrocarbon Functionalization by an Iodate/Chloride System: The Role of Ester Protection

Mechanism of β-arrestin recruitment by the μ-opioid G protein-coupled receptor

scientific article published on 29 June 2020

Micro- and Macromechanical Properties of Thermoelectric Lead Chalcogenides

scientific article published on 3 November 2017

Mixed-Valence Superstructure Assembled from a Mixed-Valence Host–Guest Complex

scientific article published on 17 July 2018

Molecular Russian dolls

scientific article published in Nature Communications

Molecular dynamics simulation of amphiphilic bistable [2]rotaxane langmuir monolayers at the air/water interface.

scientific article published in October 2005

Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes

Multilayer Two-Dimensional Water Structure Confined in MoS2

Nanotwins soften boron-rich boron carbide (B13C2)

Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance

scientific article

Neighboring Component Effect in a Tri-stable [2]Rotaxane

article

New Ground-State Crystal Structure of Elemental Boron

scientific article published on 15 August 2016

Nucleation of Graphene Layers on Magnetic Oxides: Co3O4(111) and Cr2O3(0001) from Theory and Experiment

scientific article

Oligorotaxane Radicals under Orders

scientific article published on February 2016

Ordered three-fold symmetric graphene oxide/buckled graphene/graphene heterostructures on MgO(111) by carbon molecular beam epitaxy

Outstanding hydrogen evolution reaction catalyzed by porous nickel diselenide electrocatalysts

scholarly article by Haiqing Zhou et al published 2017 in Energy and Environmental Science

Pb-Activated Amine-Assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites

scientific article published on 19 January 2018

Polarizable Charge Equilibration Model for Transition-Metal Elements

Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

scientific article published in March 2017

Predicted Optimal Bifunctional Electrocatalysts for the Hydrogen Evolution Reaction and the Oxygen Evolution Reaction Using Chalcogenide Heterostructures Based on Machine Learning Analysis of in Silico Quantum Mechanics Based High Throughput Screeni

scientific article published on 22 January 2020

Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles.

scientific article

Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics.

scientific article published on 25 January 2018

Predicting glycosaminoglycan surface protein interactions and implications for studying axonal growth

scientific article published on 11 December 2017

Probing the C–O Bond-Formation Step in Metalloporphyrin-Catalyzed C–H Oxygenation Reactions

QM-Mechanism-Based Hierarchical High-Throughput in Silico Screening Catalyst Design for Ammonia Synthesis

scientific article published on 10 December 2018

Quantum Mechanical and Experimental Validation that Cyclobis(paraquat-p-phenylene) Forms a 1:1 Inclusion Complex with Tetrathiafulvalene

scientific article published on 19 January 2016

Quantum Mechanics Reactive Dynamics Study of Solid Li-Electrode/Li6PS5Cl-Electrolyte Interface

scholarly article by Tao Cheng et al published 31 May 2017 in ACS Energy Letters

Radically enhanced molecular recognition

scientific article published on 17 December 2009

Radically enhanced molecular switches.

scientific article published on 24 September 2012

Reaction Mechanism and Kinetics for Ammonia Synthesis on the Fe(111) Surface

scientific article published on 11 May 2018

Reaction Mechanism for the Hydrogen Evolution Reaction on the Basal Plane Sulfur Vacancy Site of MoS2 Using Grand Canonical Potential Kinetics

scientific article published in 2018

Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics

article

Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics

scientific article published on 07 May 2020

Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface

scientific article published on 21 May 2019

Reaction mechanisms and sensitivity of silicon nitrocarbamate and related systems from quantum mechanics reaction dynamics

scholarly article by Tingting Zhou et al published 2018 in Journal of Materials Chemistry A

Redox Control of the Binding Modes of an Organic Receptor

scientific article published on 3 August 2015

Relative unidirectional translation in an artificial molecular assembly fueled by light

scientific article

Reply to Head-Gordon and Paesani: Liquid water, a branched polymer with ∼100-fs short-lived heterogeneous hydrogen bonds

scientific article published on 10 September 2019

Reply to the 'Comment on "The chemical reactions in electrosprays of water do not always correspond to those at the pristine air-water interface"' by A. J. Colussi and S. Enami, Chem. Sci., 2019, 10, DOI: 10.1039/c9sc00991d

scientific article published on 23 July 2019

Role of Ligand Protonation in Dihydrogen Evolution from a Pentamethylcyclopentadienyl Rhodium Catalyst

scientific article published on September 2017

Selective Extraction of C by a Tetragonal Prismatic Porphyrin Cage

scientific article published in 2018

Selective Extraction of C70 by a Tetragonal Prismatic Porphyrin Cage

scientific article published in 2018

Shear-Induced Brittle Failure along Grain Boundaries in Boron Carbide.

scientific article published on 18 January 2018

Size-Matched Radical Multivalency

scientific article

Sliding-Ring Catenanes.

scientific article published on 11 July 2016

Solid-State Characterization and Photoinduced Intramolecular Electron Transfer in a Nanoconfined Octacationic Homo[2]Catenane

scientific article published on 21 July 2014

Solution-phase mechanistic study and solid-state structure of a tris(bipyridinium radical cation) inclusion complex

scientific article published on February 2012

Structure and Properties of Boron-Very-Rich Boron Carbides: B12 Icosahedra Linked through Bent CBB Chains

Structures and properties of self-assembled monolayers of bistable [2]rotaxanes on Au (111) surfaces from molecular dynamics simulations validated with experiment.

scientific article published in February 2005

Subsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2.

scientific article

Sulfated glycans engage the Ang-Tie pathway to regulate vascular development

scientific article published on 05 October 2020

Surface Ligand Promotion of Carbon Dioxide Reduction through Stabilizing Chemisorbed Reactive Intermediates

scientific article published on 23 May 2018

Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction

article published in the Proceedings of the National Academy of Sciences of the United States of America

Tellurium: Fast Electrical and Atomic Transport along the Weak Interaction Direction

scientific article published on 22 December 2017

The Oxygen Reduction Reaction on Graphene from Quantum Mechanics: Comparing Armchair and Zigzag Carbon Edges

scholarly article by Quang Ly et al published 26 October 2017 in Journal of Physical Chemistry C

The PX Motif of DNA Binds Specifically to Escherichia coli DNA Polymerase I

scientific article published on 28 December 2018

The Predicted 3D Structure of Human DP Prostaglandin G Protein-Coupled Receptor Bound to CPI Antagonist

scientific article published on 21 December 2017

The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO(2) (110) Surface

scientific article published on 9 December 2016

The Transition Metal Catalyzed [π2s + π2s + σ2s + σ2s] Pericyclic Reaction: Woodward-Hoffmann Rules, Aromaticity, and Electron Flow

scientific article published on 27 October 2020

The atomistic level structure for the activated human κ-opioid receptor bound to the full Gi protein and the MP1104 agonist

scientific article published on 03 March 2020

The chemical reactions in electrosprays of water do not always correspond to those at the pristine air–water interface

scientific article published on 21 December 2018

The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO2 reduction and hydrogen evolution

scientific article published on 10 January 2018

The mechanism for catalytic hydrosilylation by bis(imino)pyridine iron olefin complexes supported by broken symmetry density functional theory

scientific article published on 13 September 2017

The quantum mechanics-based polarizable force field for water simulations

article

Ultrahigh Mass Activity for Carbon Dioxide Reduction Enabled by Gold-Iron Core-Shell Nanoparticles.

scientific article

List of works by William Andrew Goddard III

A Highly Active Star Decahedron Cu Nanocatalyst for Hydrocarbon Production at Low Overpotentials

A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-b-PCL) micelles

A push-button molecular switch

A radically configurable six-state compound

Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

Activation mechanism of the G protein-coupled sweet receptor heterodimer with sweeteners and allosteric agonists

Anomalies in Supercooled Water at ∼230 K Arise from a 1D Polymer to 2D Network Topological Transformation

Asymmetric twins in boron rich boron carbide

Atomic H-Induced Mo2C Hybrid as an Active and Stable Bifunctional Electrocatalyst

Atomistic Description of Ionic Diffusion in PEO–LiTFSI: Effect of Temperature, Molecular Weight, and Ionic Concentration

Atomistic Mechanisms Underlying Selectivities in C(1) and C(2) Products from Electrochemical Reduction of CO on Cu(111).

Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility

CO Coupling Chemistry of a Terminal Mo Carbide: Sequential Addition of Proton, Hydride, and CO Releases Ethenone

Catalytic Synthesis of Superlinear Alkenyl Arenes Using a Rh(I) Catalyst Supported by a “Capping Arene” Ligand: Access to Aerobic Catalysis

Computational Design of a Pincer Phosphinito Vanadium ((OPO)V) Propane Monoxygenation Homogeneous Catalyst Based on the Reduction-Coupled Oxo Activation (ROA) Mechanism

Computational and experimental demonstrations of one-pot tandem catalysis for electrochemical carbon dioxide reduction to methane

Controlling the Shapes of Nanoparticles by Dopant-Induced Enhancement of Chemisorption and Catalytic Activity: Application to Fe-Based Ammonia Synthesis

Correction to "Reaction Mechanism, Origins of Enantioselectivity, and Reactivity Trends in Asymmetric Allylic Alkylation: A Comprehensive Quantum Mechanics Investigation of a C(sp<sup>3</sup>)-C(sp<sup>3</sup>) Cross-Coupling"

Correction to Proton or Metal? The H/D Exchange of Arenes in Acidic Solvents

Critical Points and Random Events That Shaped the Early Career of William A. Goddard III

Csp3-Csp3 Bond-Forming Reductive Elimination from Well-Defined Copper(III) Complexes

Cu metal embedded in oxidized matrix catalyst to promote CO2 activation and CO dimerization for electrochemical reduction of CO2.

Defect-Controlled Electronic Structure and Phase Stability in Thermoelectric Skutterudite CoSb3

Deformation and spallation of shocked Cu bicrystals withΣ3 coherent and symmetric incoherent twin boundaries

Deformation mechanisms in high-efficiency thermoelectric layered Zintl compounds

Design of a Graphene Nitrene Two-Dimensional Catalyst Heterostructure Providing a Well-Defined Site Accommodating One to Three Metals, with Application to CO2 Reduction Electrocatalysis for the Two-Metal Case

Design of a One-Dimensional Stacked Spin Peierls System with Room-Temperature Switching from Quantum Mechanical Predictions

Discovery of Novel Biased Opioid Receptor Ligands through Structure-Based Pharmacophore Virtual Screening and Experiment

Discrete Dimers of Redox-Active and Fluorescent Perylene Diimide-Based Rigid Isosceles Triangles in the Solid State

Donor-Acceptor Oligorotaxanes Made to Order

Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper

Dual-Phase Mechanism for the Catalytic Conversion of n-Butane to Maleic Anhydride by the Vanadyl Pyrophosphate Heterogeneous Catalyst

Ductile deformation mechanism in semiconductor α-Ag2S

Ductility in Crystalline Boron Subphosphide (B12P2) for Large Strain Indentation

Effects of Lewis Acidic Metal Ions (M) on Oxygen-Atom Transfer Reactivity of Heterometallic Mn3MO4 Cubane and Fe3MO(OH) and Mn3MO(OH) Clusters.

Electrocatalysis at Organic-Metal Interfaces: Identification of Structure-Reactivity Relationships for CO2 Reduction at Modified Cu Surfaces

Electrochemical CO Reduction Builds Solvent Water into Oxygenate Products

Electrochemical Switching of a Fluorescent Molecular Rotor Embedded within a Bistable Rotaxane

Energetically Demanding Transport in a Supramolecular Assembly

Experimentally-based recommendations of density functionals for predicting properties in mechanically interlocked molecules.

Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH

Factors affecting cyclic durability of all-solid-state lithium batteries using poly(ethylene oxide)-based polymer electrolytes and recommendations to achieve improved performance

Finite-pulse waves for efficient suppression of evolving mesoscale dendrites in rechargeable batteries

First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces

First-Order Phase Transition in Liquid Ag to the Heterogeneous G-Phase

First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition

Folding of Oligoviologens Induced by Radical–Radical Interactions

Formation of carbon-nitrogen bonds in carbon monoxide electrolysis

Free Energy Landscape of Sodium Solvation into Graphite

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K.

Functionally rigid and degenerate molecular shuttles.

Grain Boundaries Softening Thermoelectric Oxide BiCuSeO

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry ⬇️

Highly Stable Organic Bisradicals Protected by Mechanical Bonds

Highly stable tetrathiafulvalene radical dimers in [3]catenanes

Ideal Strength and Deformation Mechanism in High-Efficiency Thermoelectric SnSe

Identification of the Selective Sites for Electrochemical Reduction of CO to C2+ Products on Copper Nanoparticles by Combining Reactive Force Fields, Density Functional Theory, and Machine Learning

Identifying Active Sites for CO2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations

Improved Ductility of B12 Icosahedra-based Superhard Materials through Icosahedral Slip

In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–xFexOOH) Catalysts for Oxygen Evolution Reaction

In Silico Optimization of Organic–Inorganic Hybrid Perovskites for Photocatalytic Hydrogen Evolution Reaction in Acidic Solution

Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes

Initial Steps in Forming the Electrode-Electrolyte Interface: H2O Adsorption and Complex Formation on the Ag(111) Surface from Combining Quantum Mechanics Calculations and Ambient Pressure X-ray Photoelectron Spectroscopy

Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations

Interface dynamics: Mechanisms of stabilization and destabilization and structure of flow fields

Interfaces and mixing: Nonequilibrium transport across the scales

Intramolecular Energy and Electron Transfer within a Diazaperopyrenium-Based Cyclophane

Isolation by crystallization of translational isomers of a bistable donor-acceptor [2]catenane.

Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations

Liquid water is a dynamic polydisperse branched polymer

London Dispersion Corrections to Density Functional Theory for Transition Metals Based on Fitting to Experimental Temperature-Programmed Desorption of Benzene Monolayers

Machine Learning Predicts the X-ray Photoelectron Spectroscopy of the Solid Electrolyte Interface of Lithium Metal Battery

Measurement of the ground-state distributions in bistable mechanically interlocked molecules using slow scan rate cyclic voltammetry

Mechanical Bonds and Topological Effects in Radical Dimer Stabilization

Mechanical-Bond-Protected, Air-Stable Radicals.

Mechanically bonded macromolecules

Mechanically stabilized tetrathiafulvalene radical dimers

Mechanism and kinetics for both thermal and electrochemical reduction of N2 catalysed by Ru(0001) based on quantum mechanics

Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells.