Quantum Chemistry Seminar

“Advances in MBPT and MBGF”

“Atom-centered potentials improve the effiency of density-functional theory”

“Hydrazine decomposition in the gas phase and over an Iridium catalyst”

“Relativistic model potential and fragment molecular orbital theory: approach toward element strategy by molecular dynamics”

“Relativistic calculations of NMR and EPR parameters”

“Recent progress in interpretation of NMR spin-spin couplings”

“Multi-scale methods for the investigation of biological structures and processes”

“Extending the accuracy and applicability limits in quantum chemistry”

“History and recent progress on the study of orbital energy”

“Theoretical investigations on the homoleptic Fe(NO)₄^– anion and global potential energy surfaces of dinuclear manganese compounds upon reduction”

“Renormalized and Active-Space Coupled-Cluster Methods: Key Concepts and Recent Advances”

“Local Coupled Cluster Methods for Chemical Reaction Pathways Involving Large Molecular Systems and their Multi-Level Generalizations”

“Quantum mechanical modeling and spectral simulation: from atoms to biomolecules”

“Multireference density-functional theory based on range separation”

“Theory and Modeling for Energy Applications:Charge Transport in Complex Molecular and Solid State Environments”

“Treating Large Molecules and Clusters by Ab initio Methods”

“Carbon Nanotubes and Graphene Nanoribbons: Screened Hybrid Theoretical Studies”

“An Expectation for Theoretical Chemistry: An X-ray Free Electron Laser and A Nonlinear Interaction of Photons with Matter”

“Block-correlated coupled cluster theory for quantitative descriptions of multi-bond breaking”

“The Effective Fragment Potential: A General Approach to Intermolecular Interactions”

“The Born-Oppenheimer Approximation – Foundations and Limitations”

“Development of a New Interaction Potential for Water from First Principles: Structural and Thermodynamic Properties of Water Clusters, Clathrate Hydrates, Liquid Water and Ice”

“An Analysis of Quantum Tunneling and Calculations of Molecular Vibration with Quantal Cumulant Dynamics”

“Multireference Brillouin-Wigner Coupled Cluster Method: An Efficient Tool for Study of Quasidegenerate Systems”

“Perturbation Theory of Single- and Multi-Configurational States: The Problem of Partitioning”

“New Alternatives for Accurate Quantum Calculations for Molecular Systems: From Bond Breaking and Biradicals to Excited Electronic States”

“Structural Correlations and Isotope Effects in Hydrogen Bonds: An Analysis with Semiquantal Time-dependent Hartree Approach”

“New Methods for Large-Scale Electronic Structure Calculations”

“The Controversy about the Roles of Benzen’s π Electrons – The Importance of Intuition”

“New Density Functionals Applied to Old Problems”

“Self-organization of Steric Structures of Membrane Proteins by an Extended Ensemble Simulation”

“Calculating MP2/CC2 Energies by Cholesky Decomposed Integrals”

“An Approarch to Atmospheric Environmental Chemistry by Molecular Calculation”

“Mixed Quantum-Classical and Semiquantal Molecular Dynamics Methods for Chemical and Biochemical Quantum Transfer Processes”

“Development of a Correlation Functional with a CS-type Factor”