Water clusters to nanodrops: a tight-binding density functional study

SCC-DFTB Parametrization for Boron and Boranes

(2012) Bernhard Grundkötter-Stock et al.   Journal of Chemical Theory and Computation

How does the first water shell fold proteins so fast?

(2011) Olivier Collet   JOURNAL OF CHEMICAL PHYSICS

Dynamics of Encapsulated Water inside Mo132Cavities

(2011) Miquel Garcia-Ratés et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional

(2011) Matthew J. McGrath et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational studies of the stability of the (H2O)100 nanodrop

(2010) Annika Lenz et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark Simulations

(2010) C. Mark Maupin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Application of the SCC-DFTB Method to H+(H2O)6, H+(H2O)21, and H+(H2O)22

(2010) Tae Hoon Choi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Gated and Differently Functionalized (New) Porous Capsules Direct Encapsulates' Structures: Higher and Lower Density Water

(2009) Tamoghna Mitra et al.   CHEMISTRY-A EUROPEAN JOURNAL

Density-functional tight-binding for beginners

(2009) Pekka Koskinen et al.   COMPUTATIONAL MATERIALS SCIENCE

Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

(2009) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters

(2009) Vyacheslav S. Bryantsev et al.   Journal of Chemical Theory and Computation

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

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