Critical interpretation of CH– and OH– stretching regions for infrared spectra of methanol clusters (CH3OH)n (n = 2–5) using self-consistent-charge density functional tight-binding molecular dynamics simulations

Vibrational spectroscopy and molecular dynamics of water monomers and dimers adsorbed on polycyclic aromatic hydrocarbons

(2012) Aude Simon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Infrared absorption of methanol clusters (CH3OH)n with n = 2−6 recorded with a time-of-flight mass spectrometer using infrared depletion and vacuum-ultraviolet ionization

(2011) Hui-Ling Han et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations

(2011) Gerald Mathias et al.   Journal of Chemical Theory and Computation

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Raman and infrared spectra of minerals from ab initio molecular dynamics simulations: The spodumene crystal

(2011) Marco Pagliai et al.   JOURNAL OF MOLECULAR STRUCTURE

Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water

(2011) Puja Goyal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dramatic Reduction of IR Vibrational Cross Sections of Molecules Encapsulated in Carbon Nanotubes

(2011) Dmitry V. Kazachkin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Methanol in its own gravy. A PCM study for simulation of vibrational spectra

(2011) Ferenc Billes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular dynamics simulations on [FePAH]+π-complexes of astrophysical interest: anharmonic infrared spectroscopy

(2011) Aude Simon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Convergence in the Evolution of Nanodiamond Raman Spectra with Particle Size: A Theoretical Investigation

(2010) Wunfan Li et al.   ACS Nano

Car–Parrinello molecular dynamics simulations of infrared spectra of crystalline imidazole

(2010) Jacek Kwiendacz et al.   CHEMICAL PHYSICS LETTERS

Vibrational Raman Spectra from the Self-Consistent Charge Density Functional Tight Binding Method via Classical Time-Correlation Functions

(2010) Steve Kaminski et al.   Journal of Chemical Theory and Computation

Molecular Dynamics Simulations of Anharmonic Infrared Spectra of [SiPAH]+π-Complexes

(2010) B. Joalland et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio and DFT Studies on Methanol−Water Clusters

(2010) Abhishek Mandal et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Insight into Fundamental, Overtone, and Combination IR Bands of Surface and Bulk Ba(NO3)2 by Ab Initio Molecular Dynamics

(2010) Holger Hesske et al.   Journal of Physical Chemistry C

Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon-bearing isomers of fullerenes C38, C40, and C42

(2009) Edyta Małolepsza et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Ab InitioRaman Spectra of β-Lactamase Inhibitor Intermediates Bound to E166A SHV β-Lactamase

(2009) Andrea Miani et al.   Journal of Chemical Theory and Computation

The Infrared Spectra of the Retinal Chromophore in Bacteriorhodopsin Calculated by a DFT/MM Approach

(2009) G. Babitzki et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Born–Oppenheimer molecular dynamics of phenol in a water cluster

(2008) Sílvia Gomes Estácio et al.   CHEMICAL PHYSICS LETTERS

Structures, energetics, vibrational spectra of NH4+(H2O)n=4,6 clusters: Ab initio calculations and first principles molecular dynamics simulations

(2008) S. Karthikeyan et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonic infrared and Raman spectra in Car–Parrinello molecular dynamics simulations

(2008) Marco Pagliai et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Several Density Functional Theory Methods on Describing Hydrogen-Bond Interactions

(2008) Li Rao et al.   Journal of Chemical Theory and Computation

A Polarizable Force Field for Computing the Infrared Spectra of the Polypeptide Backbone

(2008) Verena Schultheis et al.   JOURNAL OF PHYSICAL CHEMISTRY B