Direct Observation of Intermediates in a Thermodynamically Controlled Solid-State Dynamic Covalent Reaction |
Superposition-Enhanced Estimation of Optimal Temperature Spacings for Parallel Tempering Simulations |
The Effect of Dispersion Damping Functions on the Structure of Water Clusters |
Large-Scale Density Functional Theory Transition State Searching in Enzymes |
Newton Homotopies for Sampling Stationary Points of Potential Energy Landscapes |
Structure Prediction for Multicomponent Materials Using Biminima |
Optimal Parameters for Basin-Hopping Global Optimization Based on Tsallis Statistics |
Investigating the Solid-Liquid Phase Transition of Water Nanofilms Using the Generalized Replica Exchange Method |
Analysing Kinetic Transition Networks for Rare Events |
Energy Landscapes of Planar Colloidal Clusters |
Superposition Enhanced Nested Sampling |
The Structure and Properties of DNA in Apolar Solvents |
Potential Energy Landscape of the Two-Dimensional XY Model: Higher-Index Stationary Points |
Certification and the Potential Energy Landscape |
Design Principles for Bernal Spirals and Helices with Tunable Pitch |
An Inversion-Relaxation Approach for Sampling Stationary Points of Spin Model Hamiltonians |
Perspective: Chemistry, Geometry and Defects in Two Dimensions |
Clusters of Coarse-Grained Water Molecules |
A Kinetic Approach to the Sequence-Aggregation Relationship in Disease-Related Protein Assembly |
Proton Transfer Pathways, Energy Landscape, and Kinetics in Creatine-Water Systems |
A New Paradigm for Structure Prediction in Multicomponent Systems |
Observation Time Scale, Free Energy Landscapes, and Molecular Symmetry |
Potential Energy Landscapes for the 2D XY Model: Minima, Transition States and Pathways |
A Conformational Factorisation Approach for Estimating the Binding Free Energies of Macromolecules |
Hydrogen in Light-Metal Cage Assemblies: Towards a Nanofoam Storage |
Perspectives Article: Exploring Energy Landscapes: From Molecular to Mesoscopic Systems |
Exploring energy landscapes: metrics, pathways, and normal mode analysis for rigid-body molecules |
Kinetics of Chemical Ordering in Ag-Au and Ag-Ni Nanoalloys |
Energy Landscapes and Global Thermodynamics for Alanine Peptides |
Frontiers Article: Surveying a Complex Potential Energy Landscape: Overcoming Broken Ergodicity Using Basin-Sampling |
Local Frustration Determines Molecular and Macroscopic Helix Structures |
A Left-Handed Building Block Self-Assembles Into Right- and Left-Handed Helices |
Energy Landscapes and Rearrangement Mechanisms of Dipolar Particles |
Visualizing Basins of Attraction for Different Minimization Algorithms |
Certifying the Potential Energy Landscape |
Defect Motifs for Constant Mean Curvature Surfaces |
Designing a Bernal Spiral from Patchy Colloids |
Symmetrisation Schemes for Global Optimisation of Atomic Clusters |
Mode-Specificity and Orientation-Specific Energy Redistribution in the Chemisorption of CH4 on Ni{100} |
Investigation of Terahertz Vibration-Rotation Tunneling Spectra for the Water Octamer |
A Quasi-Continuous Interpolation Scheme for Pathways Between Distant Configurations |
Nuclear Quantum Effects on the Stability of Cationic Neon Clusters |
A Local Rigid Body Framework for Global Optimization of Biomolecules |
Exploring Energy Landscapes: From Molecules to Nanodevices |
Hydrogen Trapped in Ben Cluster Cages: The Atomic Encapsulation Option |
Beryllium Cluster Cages Endohedrally Doped by Hydrogen: H2@Ben (8 ≤ n ≤ 14) |
Erratum to: Symmetrisation of the AMBER and CHARMM Force Fields, J. Comp. Chem., 31, 1402-1409 (2010) |
Pinning Down the Water Hexamer |
Chaotic Dynamics Near Steep Transition States |
The Effect of Nonnative Interactions on the Energy Landscapes of Frustrated Model Proteins |
Conformational Dynamics of Capping Protein and Interaction Partners: Simulation Studies |
Evolution of the Potential Energy Landscape with Static Pulling Force for Two Model Proteins |
Energy Landscapes of Ion Clusters in Isotropic Quadrupolar and Octupolar Traps |
Characterizing Molecular Motion in H2O and H3O+ With Dynamical Instability Statistics |
Bond-Selective Energy Redistribution in the Chemisorption of CH3D and CD3H on Pt{110}(1x2): a First-Principles Molecular Dynamics Study |
H2 Molecules Encapsulated in Extended Ben Cluster Cages: Towards Light-Metal Nanofoams for Hydrogen Storage |
A survey of the potential energy surface for the (benzene)13 cluster |
Energy Landscape and Global Optimisation for a Frustrated Model Protein |
Mode-Specific Chemisorption of CH4 on Pt{110}(1x2) Explored by First-Principles Molecular Dynamics |
Physical Properties of Small Water Clusters in Low and Moderate Electric Fields |
Interplay Between Charge and Vibrational Delocalisation in Cationic Helium Clusters |
Energy Landscapes of Colloidal Clusters: Thermodynamics and Rearrangement Mechanisms |
Instanton Calculations of Tunnelling Splittings for Water Dimer and Trimer |
Decoding the Energy Landscape: Extracting Structure, Dynamics and Thermodynamics |
Dissociative Chemisorption of Hydrazine on an Fe{211} Surface |
Hot Article: Coupled linear and rotary motion in supramolecular helix handedness inversion |
Colloidal Self-Assembly: Designed to Yield |
Self-Assembly of Anisotropic Particles |
Self-Assembly of Nanoclusters: An Energy Landscape Perspective |
Energy Landscapes of Clusters Bound by Short-Ranged Potentials |
Virulence-Associated Substitution D222G in Hemagglutinin of 2009 Pandemic Influenza A(H1N1) Virus Affects Receptor Binding, |
Transmembrane Structures for Alzheimer's Abeta1-42 Oligomers |
Modelling Proteins: Conformational Sampling and Reconstruction of Folding Kinetics |
The Energy Landscape, Folding Pathways and the Kinetics of a Knotted Protein |
Modelling the Internal Structure of Nascent Soot Particles |
Hydrogen on Graphene Under Stress: Molecular Dissociation and Gap Opening |
Energy Landscapes: Some New Horizons |
Emergent Complexity from Simple Anisotropic Building Blocks: Shells, Tubes and Spirals Featured in ACS Nano Podcast Episode 30. |
Interpolation Schemes for Peptide Rearrangements |
Energy Landscapes and Structure Prediction Using Basin-Hopping |
Rational Design of Helical Architectures |
Symmetrisation of the AMBER and CHARMM Force Fields |
Stepwise Melting of a Model Glass Former Under Confinement |
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Mechanisms for H2 reduction on the PdO{101} surface and the Pd{100}-sqrt(5) x sqrt(5)R27o-O surface oxide |
Global Minima of Transition Metal Clusters Described by Finnis--Sinclair Potentials: a Comparison with Semi-Empirical Molecular Orbital Theory |
Defect Motifs for Spherical Topologies |
Theory of NHx+/-H Reactions on Fe{211} |
Connectivity in the Potential Energy Landscape for Binary Lennard-Jones Systems |
Calculating Rate Constants and Committor Probabilities for Transition Networks by Graph Transformation |
Computer simulations of peptides from the P53 DNA binding domain |
Refined kinetic transition networks for the GB1 hairpin peptide |
Energy Landscapes for Shells Assembled from Pentagonal and Hexagonal Pyramids |
Simulations of Rigid Bodies in an Angle-Axis Framework |
Spontaneous Self-Assembly of Silica Nanocages into Inorganic Framework Materials |
Frontiers Article: Free Energy Surfaces from an Extended Harmonic Superposition Approach and Kinetics for Alanine Dipeptide |
Energy Landscapes for Diffusion: Analysis of Cage-Breaking Processes |
Structural Trends in Clusters of Quadrupolar Spheres |
Pathways and Rates for Structural Transformations of Peptides and Proteins |
Folding Pathways and Rates for the Three-Stranded beta-sheet Peptide Beta3s Using Discrete Path Sampling |
Characterising the First Steps of Amyloid Formation for the ccbeta Peptide |
Energy Landscape of a Model Discotic Liquid Crystal |
Protein Structure Prediction Using Basin-Hopping |
Relaxation of Caloric Curves on Complex Potential Energy Surfaces |
Comment on "Critical analysis of negative heat capacities in nanoclusters" |
Tilted and Helical Columnar Phases for an Axially Symmetric Discoidal System |
Implicit solvent models and the energy landscape for aggregation of the amyloidogenic KFFE peptide |
Pathways for Conformational Change in Nitrogen Regulatory Protein C from Discrete Path Sampling |
Thermodynamics and Kinetics of Aggregation for the GNNQQNY Peptide |
Geometry Optimisation for Peptides and Proteins: Comparison of Cartesian and Internal Coordinates |
Helix Self-Assembly from Anisotropic Molecules |