Force correcting atom centred potentials for generalised gradient approximated density functional theory: Approaching hybrid functional accuracy for geometries and harmonic frequencies in small chlorofluorocarbons

First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

(2013) O. Anatole von Lilienfeld   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Vibrational properties of alkyl monolayers on Si(111) surfaces: Predictions from ab-initio calculations

(2012) Yan Li et al.   APPLIED PHYSICS LETTERS

First-Principles Study of the Infrared Spectra of the Ice Ih (0001) Surface

(2012) T. Anh Pham et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP

(2012) Edmanuel Torres et al.   Journal of Physical Chemistry Letters

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Collective many-body van der Waals interactions in molecular systems

(2012) R. A. DiStasio et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Relativistic Pseudopotentials: Their Development and Scope of Applications

(2011) Michael Dolg et al.   CHEMICAL REVIEWS

Frontiers in spectroscopy

(2011) Martin Quack   FARADAY DISCUSSIONS

Specific quantum mechanical/molecular mechanical capping-potentials for biomolecular functional groups

(2011) Arvid Conrad Ihrig et al.   JOURNAL OF CHEMICAL PHYSICS

Artificial Bee Colony Optimization of Capping Potentials for Hybrid Quantum Mechanical/Molecular Mechanical Calculations

(2011) Christoph Schiffmann et al.   Journal of Chemical Theory and Computation

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

(2011) Cui Zhang et al.   Journal of Chemical Theory and Computation

Assessment of Dispersion Corrected Atom Centered Pseudopotentials: Application to Energetic Molecular Crystals

(2011) Radhakrishnan Balu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Very large scale wavefunction orthogonalization in Density Functional Theory electronic structure calculations

(2010) C. Bekas et al.   COMPUTER PHYSICS COMMUNICATIONS

A scalable and accurate algorithm for the computation of Hartree–Fock exchange

(2010) Ivan Duchemin et al.   COMPUTER PHYSICS COMMUNICATIONS

Architecture of Qbox: A scalable first-principles molecular dynamics code

(2010) F. Gygi   IBM JOURNAL OF RESEARCH AND DEVELOPMENT

Alchemical derivatives of reaction energetics

(2010) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

(2010) O. Anatole von Lilienfeld et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared spectroscopy of the alanine dipeptide analog in liquid water with DFT-MD. Direct evidence for PII/β conformations

(2010) Marie-Pierre Gaigeot   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical spectroscopy of floppy peptides at room temperature. A DFTMD perspective: gas and aqueous phase

(2010) Marie-Pierre Gaigeot   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate ab initio energy gradients in chemical compound space

(2009) O. Anatole von Lilienfeld   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics calculations of ion hydration free energies

(2009) Kevin Leung et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization of Capping Potentials for Spectroscopic Parameters in Hybrid Quantum Mechanical/Mechanical Modeling Calculations

(2009) Sittipong Komin et al.   Journal of Chemical Theory and Computation

Multicenter-type corrections to standard DFT exchange and correlation functionals

(2009) Ivano Tavernelli et al.   PHYSICAL REVIEW B

Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers

(2008) Gino A. DiLabio   CHEMICAL PHYSICS LETTERS

Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur

(2008) Philippe C. Aeberhard et al.   Journal of Chemical Theory and Computation

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

Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials

(2008) O. Anatole von Lilienfeld et al.   PHYSICAL REVIEW B

Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems

(2008) Alexandre Tkatchenko et al.   PHYSICAL REVIEW B