Gas phase vibrational spectroscopy of cold (TiO2)n− (n = 3–8) clusters

Source URL: bromine.cchem.berkeley.edu

• Chemistry
• Cluster chemistry
• Infrared spectroscopy
• Ab initio quantum chemistry methods
• Structural isomer
• Infrared

Welcome to the Marx Group! Scientific Interests of the Marx Group: A Short Overview The general theme of our research consists in understanding structure, dynamics, and chemical reactions of complex molecular many-body s

Source URL: www.theochem.ruhr-uni-bochum.de

• Chemistry
• Computational chemistry
• Molecular modelling
• Theoretical chemistry
• Molecular dynamics
• Scientific modeling
• Hydronium
• Ab initio
• CarParrinello molecular dynamics
• Bernd Michael Rode

Optional homework #8 Prove that size-consistency and variationality are mutually exclusive properties in electron-correlated ab initio molecular orbital theories. S. Hirata and I. Grabowski, Theor. Chem. Acc. 133, 1440 (

Source URL: www.scs.illinois.edu

2108 J. Chem. Theory Comput. 2008, 4, 2108–2121 Explaining Asymmetric Solvation of Pt(II) versus Pd(II) in Aqueous Solution Revealed by Ab Initio Molecular

Source URL: ftp.theochem.ruhr-uni-bochum.de

• Chemistry
• Solutions
• Molecular modelling
• Intermolecular forces
• Physical chemistry
• Metal ions in aqueous solution
• Acids
• Solvation shell
• Properties of water
• Implicit solvation
• Hydrogen bond
• Solvation

1 1. Szyperski, T. and Schwerdtfeger, POn the Stability of Trioxo(η5-Cyclopentadienyl) Compounds of Manganese, Technetium and Rhenium: An ab initio SCF Study. Angew. Chem. Int.

Source URL: chemistry.buffalo.edu

• Nuclear magnetic resonance
• Chemistry
• Physics
• Biology
• Draft:Alexandros Makriyannis

J. Phys. Chem. A 2009, 113, 4631–Study of ArO- and ArO via Slow Photoelectron Velocity-Map Imaging Spectroscopy and Ab Initio Calculations†

Source URL: bromine.cchem.berkeley.edu

• Spectroscopy
• Chemistry
• Atomic
• molecular
• and optical physics
• Physical chemistry
• Vibronic spectroscopy
• FranckCondon principle
• Photoemission spectroscopy

MOLECULAR PHYSICS, 10 MARCH 2004, VOL. 102, NO. 5, 499–506 Excited state proton transfer and internal conversion in o-hydroxybenzaldehyde: new insights from non-adiabatic ab initio molecular dynamics NIKOS L. DOLTSINI

Source URL: ftp.theochem.ruhr-uni-bochum.de

• Chemistry
• Nature
• Physical chemistry
• Molecular physics
• Quantum chemistry
• Spectroscopy
• Atomic physics
• Quantum mechanics
• Conical intersection
• X-ray photoelectron spectroscopy
• Photochemistry
• Excited state

Theory 2.5 Director: Walter Thiel (born 1949)

Source URL: www.kofo.mpg.de

• Chemistry
• Theoretical chemistry
• Computational chemistry
• Post-HartreeFock methods
• Molecular modelling
• Ab initio quantum chemistry methods
• Max Planck Institute for Coal Research
• Semi-empirical quantum chemistry method
• Coupled cluster
• Molecular dynamics
• Quantum chemistry
• Density functional theory

J. Phys. Chem. A 2009, 113, 14439–Study of KrO- and KrO via Slow Photoelectron Velocity-Map Imaging Spectroscopy and ab Initio Calculations†

Source URL: bromine.cchem.berkeley.edu

• Chemistry
• Atomic physics
• Spectroscopy
• Computational chemistry
• Vibronic spectroscopy
• HartreeFock method
• Electron affinity

Ab initio path integral molecular dynamics: Basic ideas Dominik Marx and Michele Parrinello Max-Planck-Institut fu¨r Festko¨perforschung, Heisenbergstr. 1, 70569 Stuttgart, Germany ~Received 12 October 1995; accepted 6

Source URL: ftp.theochem.ruhr-uni-bochum.de

• Physics
• Chemistry
• Theoretical chemistry
• Computational chemistry
• Molecular modelling
• Quantum chemistry
• CarParrinello molecular dynamics
• Density functional theory
• Molecular dynamics
• BornOppenheimer approximation
• Path integral formulation
• Fractional quantum mechanics