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Multiscale Modelling in Computational Heterogeneous Catalysis
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Appendix: Published Force Field Parameters for Molecular Mechanics, Molecular Dynamics, and Monte Carlo Simulations
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Introduction to Computational Fluid Dynamics
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Molecular Heterogeneous Catalysis
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Computational Methods in Catalysis and Materials Science
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Molecular Heterogeneous Catalysis
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Fundamentals of Computational Fluid Dynamics
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Stochastic Processes in Physics and Chemistry
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Kinetic modeling of nitrous oxide decomposition on Fe-ZSM-5 based on parameters obtained from first-principles calculations
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Dynamic Monte Carlo simulations of binary self-diffusion in ZSM-5
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Constrained reaction coordinate dynamics for the simulation of rare events
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Recent developments on multiscale, hierarchical modeling of chemical reactors
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Many-Body Methods in Chemistry and Physics
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Electronic Structure Calculations for Solids and Molecules
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Simulating the Physical World
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The Art of Molecular Dynamics Simulation
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A Guide to Monte Carlo Simulations in Statistical Physics
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A Guide to Monte Carlo Simulations in Statistical Physics
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Multidimensional Tunneling, Recrossing, and the Transmission Coefficient for Enzymatic Reactions
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Molecular Dynamics with Multiple Time Scales: How to Avoid Pitfalls
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Search for stationary points on surfaces
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DREIDING: a generic force field for molecular simulations
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SHAPES empirical force field: new treatment of angular potentials and its application to square-planar transition-metal complexes
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UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
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Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study
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A Coarse Grain Model for Phospholipid Simulations
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The Development of Replica-Exchange-Based Free-Energy Methods
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Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts
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van der Waals Interactions in Density Functional Theory Using Wannier Functions
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Theoretical Investigation of the Mechanism of the Selective Catalytic Reduction of Nitrogen Dioxide with Ammonia on H-Form Zeolites and the Role of Nitric and Nitrous Acids as Intermediates
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Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches
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Current Status of Transition-State Theory
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Understanding Modern Molecular Dynamics: Techniques and Applications
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Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
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Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule–surface reaction: H2+Pt(111)
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Equation of State Calculations by Fast Computing Machines
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HEAT: High accuracy extrapolated ab initio thermochemistry
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Introduction to Modern Statistical Mechanics
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Systematic optimization of long-range corrected hybrid density functionals
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A molecular view of heterogeneous catalysis
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An Introduction to Statistical Mechanics
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Frontiers in electronic structure theory
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A generalized reaction field method for molecular dynamics simulations
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A molecular dynamics method for simulations in the canonical ensemble
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An Adiabatic Molecular Dynamics Method for the Calculation of Free Energy Profiles
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Multi-scale Molecular Modeling of Chemical Reactivity
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Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111)
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Entropy effects in hydrocarbon conversion reactions: free-energy integrations and transition-path sampling
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On the Product of Semi-Groups of Operators
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Quantum Monte Carlo
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Monte Carlo Methods in Statistical Physics
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Computer Simulation of Liquids
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Statistical Mechanics: Theory and Molecular Simulation
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Non-adiabatic crossing of energy levels
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Self-Consistent Equations Including Exchange and Correlation Effects
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Nonequilibrium molecular dynamics via Gauss's principle of least constraint
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Canonical dynamics: Equilibrium phase-space distributions
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Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions
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Ab initio molecular dynamics for liquid metals
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String method for the study of rare events
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Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface
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Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
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Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface
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