Skip to main content

Main menu

Publications
staff
Research
News & Vacancies
Software
Education
theses
Media
login

You are here

Electron Paramagnetic Resonance parameters in CPMD

Invited talk

Hutter group seminar at the Institute of Physical Chemistry, Zürich, Switzerland

Wednesday, 30 March, 2005

Publication menu

A1 publications (Web of Science)
A2 publications
B publications (books)
C1, C3 (talks & posters)
P1 publications (conference proceedings)

Covers

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Dissecting the conformational complexity and mechanism of a bacterial heme transporter

Synergistic Effects in the Activity of Nano-Transition-Metal clusters Pt12M (M = Ir, Ru or Rh) for NO dissociation

How Reproducible are Surface Areas Calculated from the BET Equation?

ParAMS: Parameter Optimization for Atomistic and Molecular Simulations

Towards modeling spatiotemporal processes in metal–organic frameworks

High-rate nanofluidic energy absorption in porous zeolitic frameworks

Structural and photophysical properties of various polypyridyl ligands: A combined experimental and computational study

Metal-organic and covalent organic frameworks as single-site catalysts

High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications

Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions

Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

Advances in theory and their application within the field of zeolite chemistry

Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1

Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics

CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

Vanadium Metal-Organic Frameworks: Structures and Applications

Crystal structure prediction for supersaturated AZO : the case of Zn3Al2O6

Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions

Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment

Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations

Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining

Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations

Cluster or periodic, static or dynamic - the challenge of calculating the g tensor of the solid-state glycine radical

Competitive Reactions of Organophosphorus Radicals on Coke Surfaces

Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34

Furan-Oxidation-Triggered Inducible DNA Cross-Linking: Acyclic Versus Cyclic Furan-Containing Building Blocks—On the Benefit of Restoring the Cyclic Sugar Backbone

The effect of confined space on the growth of naphthalenic species in an H-SSZ-13 catalyst: a molecular modeling study

Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments

A Complete Catalytic Cycle for Supramolecular Methanol-to-Olefins Conversion by Linking Theory with Experiment

Center for Molecular Modeling, Ghent University, Tech Lane Ghent Science Park Campus A, Technologiepark 46, 9052 Zwijnaarde, Belgium
© 2011-2019 Center for Molecular Modeling