Training Materials


WG1 - ENERGY-RESOLVED METHODS

Theory

LecturerTitlePresented at/by
Joel BowmanThe MULTIMODE Approach to Molecular (Ro)VibrationsCOST-CODECS TS
Joel BowmanAb initio Potential Energy Surfaces (and Dipole Moments) in High DimensionalityCOST-CODECS TS
Attila G. CsászárFourth age of quantum chemistry: molecules in motionCOST-CODECS TS
Attila G. CsászárTriatomic molecules: Tailor-made approachesCOST-CODECS TS
Attila G. CsászárThe role of symmetry in high-resolution spectroscopyCOST-CODECS TS
Attila G. CsászárSpectroscopic networks and active databasesCOST-CODECS TS
David J. WalesEnergy Landscapes, Pathways and Dynamics: From Atomic to Mesoscopic SystemsCOST-CODECS TS
Malgorzata BiczyskoSimulation of electronic and vibrational spectra line-shapesCOST-CODECS TS
Malgorzata BiczyskoAnharmonic vibrational spectroscopyCOST-CODECS TS
Lars PetterssonComputational Modeling of Inner-Shell Spectroscopies: Part I and Part IICOST-CODECS TS
Ove ChristiansenVibrational Coupled Cluster TheoryCOST-CODECS TS
Janne PesonenVibration-rotation kinetic energy operators and geometric algebraCOST-CODECS TS
Janne PesonenNormal mode analysis of molecular motionsCOST-CODECS TS

Experiment

LecturerTitlePresented at/by
Thomas BürgiVibrational spectroscopy of chiral molecules and adsorbates: Part I, Part II, and Part IIICOST-CODECS TS
Cristina PuzzariniIntroductory lecture on rotational spectroscopyCOST-CODECS TS

WG2 - TIME-RESOLVED METHOD DEVELOPMENTS

Theory

LecturerTitlePresented at/by
David van der SpoelFrom Dynamics to Thermodynamics using Molecular SimulationCOST-CODECS TS
Jochen Hub & David van der SpoelFree energy calculationsCOST-CODECS TS
Lars PetterssonFluctuations in Ambient WaterCOST-CODECS TS
Tapio T. RantalaQuantum and thermal motion in molecules from first-principlesCOST-CODECS TS

Experiment


WG3 - ALGORITHM DEVELOPMENT AND HIGH-PERFORMANCE COMPUTING

Theory

LecturerTitlePresented at/by
Lars PetterssonLinac Coherent Light Source (LCLS) X-ray Free-Electron LaserCOST-CODECS TS

Experiment


WG4 - INFORMATION SYSTEMS

LecturerTitlePresented at/by
Attila G. CsászárUncertainty of Spectroscopic DataAnalysis of Combustion Systems TS
Attila G. CsászárUncertainty of Computed Thermodynamic DataAnalysis of Combustion Systems TS

Experiment

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