Implementation of nuclear gradients of range-separated hybrid density functionals and benchmarking on rotational constants for organic molecules

Charge self-localization in π-conjugated polymers by long range corrected hybrid functionals

(2014) Nan Shao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Suitability of amorphous TiO2 nanoparticles as a photoelectrode in dye sensitized solar cells: A DFT–TDDFT study

(2013) R.D. Eithiraj et al.   CHEMICAL PHYSICS LETTERS

Probing the γ-Turn in a Short Proline Dipeptide Chain

(2013) Carlos Cabezas et al.   CHEMPHYSCHEM

Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory

(2013) Alexandrina Stoyanova et al.   JOURNAL OF CHEMICAL PHYSICS

Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory

(2013) Daniel W. Silverstein et al.   Journal of Chemical Theory and Computation

Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory

(2013) Barry Moore et al.   Journal of Chemical Theory and Computation

Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach

(2013) Nicola De Mitri et al.   Journal of Chemical Theory and Computation

Rotational Spectra of Bicyclic Decanes: The Trans Conformation of (−)-Lupinine

(2013) Michaela K. Jahn et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase

(2013) Stefan Grimme et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conformational Analysis of Green Apple Flavour: The Gas-Phase Structure of Ethyl Valerate Validated by Microwave Spectroscopy

(2012) H. Mouhib et al.   CHEMPHYSCHEM

Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes

(2012) Pratibha Dev et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

(2012) You-Sheng Lin et al.   Journal of Chemical Theory and Computation

Conformational Landscape of Diisopropyl Ketone: Quantum Chemical Calculations Validated by Microwave Spectroscopy

(2012) Yueyue Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Disentangling the Puzzle of Hydrogen Bonding in Vitamin C

(2012) Isabel Peña et al.   Journal of Physical Chemistry Letters

Structural studies on banana oil, isoamyl acetate, by means of microwave spectroscopy and quantum chemical calculations

(2012) L.W. Sutikdja et al.   MOLECULAR PHYSICS

Microwave survey of the conformational landscape exhibited by the propeller molecule triethyl amine

(2012) Ha Vinh Lam Nguyen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The microwave spectrum of neurotransmitter serotonin

(2012) Carlos Cabezas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conformational relaxation of S-(+)-carvone and R-(+)-limonene studied by microwave Fourier transform spectroscopy and quantum chemical calculations

(2012) Juan Ramón Avilés Moreno et al.   STRUCTURAL CHEMISTRY

Spin-component-scaled electron correlation methods

(2012) Stefan Grimme et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Cassis Odor through Microwave Eyes: Olfactory Properties and Gas-Phase Structures of all the Cassyrane Stereoisomers and its Dihydro Derivatives

(2011) Halima Mouhib et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Unveiling the Shape of Aspirin in the Gas Phase

(2011) Carlos Cabezas et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Performance of popular XC-functionals for the description of excitation energies in GFP-like chromophore models

(2011) Nanna Holmgaard List et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The performance and relationship among range-separated schemes for density functional theory

(2011) Kiet A. Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

An overlap fitted chain of spheres exchange method

(2011) Róbert Izsák et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: A new hybrid exchange correlation functional for band-gap calculations using a short-range Gaussian attenuation (Gaussian-Perdue–Burke–Ernzerhof)

(2011) Jong-Won Song et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments

(2011) Denis Jacquemin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms

(2008) Cristina Puzzarini et al.   JOURNAL OF CHEMICAL PHYSICS