相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Time-Resolved Vibrational Analysis of Excited State Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case of the Pyranine Photoacid in Aqueous Solution
Maria Gabriella Chiariello et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Unveiling anharmonic coupling by means of excited state ab initio dynamics: application to diarylethene photoreactivity
Maria Gabriella Chiariello et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
New Molecular Simulation Method To Determine Both Aluminum and Cation Location in Cationic Zeolites
Marie Jeffroy et al.
CHEMISTRY OF MATERIALS (2017)
Experimental and theoretical spectroscopic studies of Ag-, Cd- and Pb-sodalite
A. Mikula et al.
JOURNAL OF MOLECULAR STRUCTURE (2016)
Periodic model of LTA framework containing various non-tetrahedral cations
A. Kolezynski et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2016)
Periodic model of an LTA framework
A. Mikula et al.
JOURNAL OF MOLECULAR MODELING (2015)
Adsorption of CO2 in FAU zeolites: Effect of zeolite composition
Ho Viet Thang et al.
CATALYSIS TODAY (2014)
Changes in the Vibrational Spectra of Zeolites Due to Sorption of Heavy Metal Cations
M. Krol et al.
JOURNAL OF APPLIED SPECTROSCOPY (2013)
Application of IR spectra in the studies of zeolites from D4R and D6R structural groups
M. Krol et al.
MICROPOROUS AND MESOPOROUS MATERIALS (2012)
Cation Behavior in Faujasite Zeolites upon Water Adsorption: A Combination of Monte Carlo and Molecular Dynamics Simulations
Cyril Abrioux et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Extraframework cation distributions in X and Y faujasite zeolites: A review
T. Frising et al.
MICROPOROUS AND MESOPOROUS MATERIALS (2008)
Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations: application to small peptides
Marie-Pierre Gaigeot et al.
MOLECULAR PHYSICS (2007)
Vibrational analysis beyond the harmonic regime from ab-initio molecular dynamics
Nadia Rega
THEORETICAL CHEMISTRY ACCOUNTS (2006)
Vibrational spectra of D4R and D6R structural units
W Mozgawa et al.
JOURNAL OF MOLECULAR STRUCTURE (2005)
Influence of extra-framework cations on the adsorption properties of X-faujasite systems: Microcalorimetry and molecular simulations
G Maurin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Vibrational modes of double six-member rings of oxygen-bridged silicon and aluminum atoms in zeolites: A DFT study
H Mikosch et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Normal modes and frequencies from covariances in molecular dynamics or Monte Carlo simulations
A Strachan
JOURNAL OF CHEMICAL PHYSICS (2004)
The General Utility Lattice Program (GULP)
JD Gale et al.
MOLECULAR SIMULATION (2003)
Energetics of formation and hydration of ion-exchanged zeolite Y
SY Yang et al.
MICROPOROUS AND MESOPOROUS MATERIALS (2000)