Extensions of DFTB to investigate molecular complexes and clusters

Photochemistry of Pyrene with Water at Low Temperature: Study of Atmospherical and Astrochemical Interest

(2011) Zohra Guennoun et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Photochemistry of coronene with water at 10 K: first tentative identification by infrared spectroscopy of oxygen containing coronene products

(2011) Zohra Guennoun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics

(2010) Troy Van Voorhis et al.   Annual Review of Physical Chemistry

THE COMPUTED INFRARED SPECTRA OF A VARIETY OF [FePAH]+COMPLEXES: MID- AND FAR-INFRARED FEATURES

(2010) A. Simon et al.   ASTROPHYSICAL JOURNAL

Interactions of graphene sheets deduced from properties of polycyclic aromatic hydrocarbons

(2010) Rafał Podeszwa   JOURNAL OF CHEMICAL PHYSICS

Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction

(2010) Mathias Rapacioli 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

Coarse-Grained Time-Dependent Density Functional Simulation of Charge Transfer in Complex Systems: Application to Hole Transfer in DNA

(2010) Tomáš Kubař et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modelling singly ionized coronene clusters

(2009) M. Rapacioli et al.   EUROPEAN PHYSICAL JOURNAL D

An efficient algorithm for the density-functional theory treatment of dispersion interactions

(2009) Jürgen Gräfenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Combined density functional theory and Landauer approach for hole transfer in DNA along classical molecular dynamics trajectories

(2009) P. Benjamin Woiczikowski et al.   JOURNAL OF CHEMICAL PHYSICS

Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: Application to polycyclic aromatic hydrocarbon clusters

(2009) Mathias Rapacioli et al.   JOURNAL OF CHEMICAL PHYSICS

Water Dimer Cation: Density Functional Theory vs Ab Initio Theory

(2009) Han Myoung Lee et al.   Journal of Chemical Theory and Computation

Derivation of interpretative models for long range electron transfer from constrained density functional theory

(2009) Aurélien de la Lande et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Water Dimer Radical Cation: Structures, Vibrational Frequencies, and Energetics

(2009) Qianyi Cheng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photodissociation of [Fex(C24H12)y]+Complexes in the PIRENEA Setup: Iron-Polycyclic Aromatic Hydrocarbon Clusters as Candidates for Very Small Interstellar Grains

(2009) Aude Simon et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benzene−Water (BZWn(n= 1 − 10)) Clusters

(2009) M. Prakash et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method†

(2009) Roland Mitrić et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent Fluctuations Drive the Hole Transfer in DNA: A Mixed Quantum−Classical Study

(2009) Tomáš Kubař et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A density functional for sparse matter

(2009) D C Langreth et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Density-functional based tight-binding: an approximate DFT method

(2009) Augusto F. Oliveira et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Fe+- and Mg+-polycyclic aromatic hydrocarbon complexes

(2009) Charles W. Bauschlicher   MOLECULAR PHYSICS

Theoretical investigations for the molecular structures and binding energies for C6H6(H2O) n , (n = 1–7) complexes

(2009) Seung-Joon Kim et al.   MOLECULAR PHYSICS

The self-interaction error and the description of non-dynamic electron correlation in density functional theory

(2009) Jürgen Gräfenstein et al.   THEORETICAL CHEMISTRY ACCOUNTS

Signature of [SiPAH]+ π-complexes in the interstellar medium

(2008) B. Joalland et al.   ASTRONOMY & ASTROPHYSICS

Short-range density functionals in combination with local long-range ab initio methods: Application to non-bonded complexes

(2008) Erich Goll et al.   CHEMICAL PHYSICS

Implementation and validation of DFT-D for molecular vibrations and dynamics: The benzene dimer as a case study

(2008) Michele Pavone et al.   CHEMICAL PHYSICS LETTERS

An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases

(2008) Valentino R. Cooper et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared Spectroscopy of [XFeC24H12]+(X = C5H5, C5(CH3)5) Complexes in the Gas Phase: Experimental and Computational Studies of Astrophysical Interest

(2008) Aude Simon et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Far-Infrared Band Strengths in the Water Dimer:  Experiments and Calculations

(2008) Justinas Ceponkus et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interactions in Large, Polyaromatic Hydrocarbon Dimers: Application of Density Functional Theory with Dispersion Corrections

(2008) Iain D. Mackie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

What Governs the Charge Transfer in DNA? The Role of DNA Conformation and Environment

(2008) Tomáš Kubař et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Efficient Calculation of Charge-Transfer Matrix Elements for Hole Transfer in DNA

(2008) Tomáš Kubař et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Prototype for Graphene Material Simulation:  Structures and Interaction Potentials of Coronene Dimers

(2008) Yan Zhao et al.   Journal of Physical Chemistry C

Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory

(2008) Prakash Chandra Jha et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Self-interaction correction in a simple model

(2008) P.M. Dinh et al.   PHYSICS LETTERS A