Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics

Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods

(2020) Sebastian Dohm et al.   Journal of Chemical Theory and Computation

The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations

(2020) Andrea Rizzi et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems

(2020) Sebastian Spicher et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecule Identification with Rotational Spectroscopy and Probabilistic Deep Learning

(2020) Michael McCarthy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmark Study of Electrochemical Redox Potentials Calculated with Semi-empirical and DFT Methods

(2020) Hagen Neugebauer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Efficient Computation of Free Energy Contributions for Association Reactions of Large Molecules

(2020) Sebastian Spicher et al.   Journal of Physical Chemistry Letters

Extended tight‐binding quantum chemistry methods

(2020) Christoph Bannwarth et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation

(2020) Sergio Decherchi et al.   CHEMICAL REVIEWS

Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra

(2020) Philipp Pracht et al.   Journal of Chemical Theory and Computation

Efficient Calculation of Small Molecule Binding in Metal–Organic Frameworks and Porous Organic Cages

(2020) Sebastian Spicher et al.   Journal of Physical Chemistry C

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

(2019) Christoph Bannwarth et al.   Journal of Chemical Theory and Computation

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

(2019) Stefan Grimme   Journal of Chemical Theory and Computation

Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database

(2019) Mark A. Iron et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Influencing the Self‐Sorting Behavior of [2.2]Paracyclophane‐Based Ligands by Introducing Isostructural Binding Motifs

(2019) Lucia Volbach et al.   CHEMISTRY-A EUROPEAN JOURNAL

B97-3c: A revised low-cost variant of the B97-D density functional method

(2018) Jan Gerit Brandenburg et al.   JOURNAL OF CHEMICAL PHYSICS

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)

(2017) Stefan Grimme et al.   Journal of Chemical Theory and Computation

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

On the benefits of localized modes in anharmonic vibrational calculations for small molecules

(2016) Paweł T. Panek et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides

(2016) Paweł T. Panek et al.   Journal of Physical Chemistry Letters

Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics

(2015) Jens Antony et al.   CHEMICAL COMMUNICATIONS

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

(2015) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes

(2015) Rebecca Sure et al.   Journal of Chemical Theory and Computation

Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methods

(2015) Jan H. Jensen   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Applications of metal–organic frameworks in heterogeneous supramolecular catalysis

(2014) Jiewei Liu et al.   CHEMICAL SOCIETY REVIEWS

The SAMPL4 host–guest blind prediction challenge: an overview

(2014) Hari S. Muddana et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Blind Prediction of Binding Affinities for Charged Supramolecular Host–Guest Systems: Achievements and Shortcomings of DFT-D3

(2014) Rebecca Sure et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Toward Molecular Recognition: Three-Point Halogen Bonding in the Solid State and in Solution

(2014) Stefan H. Jungbauer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Double-hybrid density functionals

(2014) Lars Goerigk et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Growing string method with interpolation and optimization in internal coordinates: Method and examples

(2013) Paul M. Zimmerman   JOURNAL OF CHEMICAL PHYSICS

An efficient and near linear scaling pair natural orbital based local coupled cluster method

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

(2013) Robert Sedlak et al.   Journal of Chemical Theory and Computation

Reliable Transition State Searches Integrated with the Growing String Method

(2013) Paul Zimmerman   Journal of Chemical Theory and Computation

KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results†

(2013) Sébastien Canneaux et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Turbomole

(2013) Filipp Furche et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Metal–Organic Frameworks in Biomedicine

(2011) Patricia Horcajada et al.   CHEMICAL REVIEWS

Metal–Organic Framework Materials as Chemical Sensors

(2011) Lauren E. Kreno et al.   CHEMICAL REVIEWS

Metal–Organic Frameworks for Separations

(2011) Jian-Rong Li et al.   CHEMICAL REVIEWS

Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

(2011) Berhane Temelso et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular orbital studies of vibrational frequencies

(2010) J. A. Pople et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Theory of Free Energy and Entropy in Noncovalent Binding

(2009) Huan-Xiang Zhou et al.   CHEMICAL REVIEWS

2D-IR spectroscopy: ultrafast insights into biomolecule structure and function

(2009) Neil T. Hunt   CHEMICAL SOCIETY REVIEWS

Metal–ligand cooperation in the trans addition of dihydrogen to a pincer Ir(i) complex: a DFT study

(2009) Mark A. Iron et al.   DALTON TRANSACTIONS

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Cyclophanes or Cyclodextrins: What is the Best Host for Aromatic Volatile Organic Compounds?

(2008) Paul Ionut Dron et al.   SUPRAMOLECULAR CHEMISTRY