Water Molecular Beam Scattering at α-Al2O3(0001): An Ab Initio Molecular Dynamics Study

2018 ◽  
Vol 122 (27) ◽  
pp. 15494-15504 ◽  
Author(s):  
Sophia Heiden ◽  
Jonas Wirth ◽  
R. Kramer Campen ◽  
Peter Saalfrank
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Beam ◽  
Ab Initio Molecular Dynamics ◽  
Molecular Beam Scattering ◽  
Beam Scattering ◽  
Α Al2o3

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis

2019 ◽  
Vol 21 (14) ◽  
pp. 7330-7340 ◽  
Author(s):  
Francesca Nunzi ◽  
Diego Cesario ◽  
Leonardo Belpassi ◽  
Francesco Tarantelli ◽  
Luiz F. Roncaratti ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Beam ◽  
Halogen Bond ◽  
Noble Gas ◽  
Molecular Beam Scattering ◽  
Beam Scattering ◽  
Charge Displacement ◽  
Insight Into

A weak halogen bond, together with charge transfer from a noble gas to Cl2, characterizes the intermolecular interaction between a noble gas atom and Cl2 in a collinear configuration.

scholarly journals HOD on Ni(111): Ab Initio molecular dynamics prediction of molecular beam experiments

2018 ◽  
Vol 149 (24) ◽  
pp. 244706 ◽  
Author(s):  
Davide Migliorini ◽  
Francesco Nattino ◽  
Ashwani K. Tiwari ◽  
Geert-Jan Kroes
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Beam ◽  
Ab Initio Molecular Dynamics

scholarly journals Vibrational energy relaxation of interfacial OH on a water-covered α-Al2O3(0001) surface: a non-equilibrium ab initio molecular dynamics study

2021 ◽  
Author(s):  
Giacomo Melani ◽  
Yuki Nagata ◽  
Peter Saalfrank
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
In Silico ◽  
Vibrational Energy ◽  
Ab Initio Molecular Dynamics ◽  
Vibrational Energy Relaxation ◽  
Vibrational Dynamics ◽  
Time Resolved ◽  
Α Al2o3 ◽  
Non Equilibrium

Vibrational dynamics and relaxation of excited non-hydrogen bonded OH-aluminols from non-equilibrium AIMD, towards in silico time-resolved VSF experiments.

Nature and Stability of Weak Halogen Bonds in the Gas Phase: Molecular Beam Scattering Experiments and Ab Initio Charge Displacement Calculations

2011 ◽  
Vol 11 (10) ◽  
pp. 4279-4283 ◽  
Author(s):  
David Cappelletti ◽  
Pietro Candori ◽  
Fernando Pirani ◽  
Leonardo Belpassi ◽  
Francesco Tarantelli
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Beam ◽  
Halogen Bonds ◽  
Molecular Beam Scattering ◽  
Beam Scattering ◽  
Charge Displacement

scholarly journals Intermolecular interactions of H2S with rare gases from molecular beam scattering in the glory regime and from ab initio calculations

2006 ◽  
Vol 125 (13) ◽  
pp. 133111 ◽  
Author(s):  
David Cappelletti ◽  
Alessandra F. A. Vilela ◽  
Patricia R. P. Barreto ◽  
Ricardo Gargano ◽  
Fernando Pirani ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intermolecular Interactions ◽  
Molecular Beam ◽  
Rare Gases ◽  
Molecular Beam Scattering ◽  
Beam Scattering
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