A general intermolecular force field based on tight-binding quantum chemical calculations

SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein–Ligand Poses

(2017) Adam Pecina et al.   Journal of Chemical Information and Modeling

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

Quantifying the Role of Orbital Contraction in Chemical Bonding

(2017) Daniel S. Levine et al.   Journal of Physical Chemistry Letters

Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory

(2016) Jesse G. McDaniel et al.   Annual Review of Physical Chemistry

Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methods

(2016) Rebecca Sure et al.   CHEMICAL COMMUNICATIONS

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Blind test of density-functional-based methods on intermolecular interaction energies

(2016) DeCarlos E. Taylor et al.   JOURNAL OF CHEMICAL PHYSICS

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

(2016) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Local Molecular Orbitals from a Projection onto Localized Centers

(2016) Andreas Heßelmann   Journal of Chemical Theory and Computation

Toward a Physically Motivated Force Field: Hydrogen Bond Directionality from a Symmetry-Adapted Perturbation Theory Perspective

(2016) Maxim Tafipolsky et al.   Journal of Chemical Theory and Computation

The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Noncovalent Interactions

(2016) Steven Vandenbrande et al.   Journal of Chemical Theory and Computation

Automatic Generation of Intermolecular Potential Energy Surfaces

(2016) Michael P. Metz et al.   Journal of Chemical Theory and Computation

Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons

(2016) Giacomo Prampolini et al.   Journal of Chemical Theory and Computation

The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

(2016) Brina Brauer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials

(2015) J. R. Schmidt et al.   ACCOUNTS OF CHEMICAL RESEARCH

Halogen Bonding Molecular Capsules

(2015) Oliver Dumele et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Anion−π Interactions with Fluoroarenes

(2015) Michael Giese et al.   CHEMICAL REVIEWS

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

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

Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions

(2015) Giacomo Prampolini et al.   Journal of Chemical Theory and Computation

Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit

(2015) Holger Kruse et al.   Journal of Chemical Theory and Computation

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

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

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks fromab initioinput

(2015) Louis Vanduyfhuys et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Comparing induced point-dipoles and Drude oscillators

(2015) Michael Schmollngruber et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields

(2014) Jiali Gao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions

(2014) Timothy J. Giese et al.   Journal of Chemical Theory and Computation

A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations

(2014) Stefan Grimme   Journal of Chemical Theory and Computation

General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide

(2014) Andres Jaramillo-Botero et al.   Journal of Chemical Theory and Computation

New accurate benchmark energies for large water clusters: DFT is better than expected

(2014) Tony Anacker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

First-Principles Many-Body Force Fields from the Gas Phase to Liquid: A “Universal” Approach

(2014) Jesse G. McDaniel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Multi-Resolution Simulation of Biomolecular Systems: A Review of Methodological Issues

(2013) Katharina Meier et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Accurate First Principles Model Potentials for Intermolecular Interactions

(2013) Mark S. Gordon et al.   Annual Review of Physical Chemistry

Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations

(2013) Magnus Schwörer et al.   JOURNAL OF CHEMICAL PHYSICS

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

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

Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes

(2013) Tobias Risthaus et al.   Journal of Chemical Theory and Computation

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

(2013) Yue Shi et al.   Journal of Chemical Theory and Computation

Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

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

MOF-FF - A flexible first-principles derived force field for metal-organic frameworks

(2013) Sareeya Bureekaew et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions

(2013) Georg Jansen   Wiley Interdisciplinary Reviews-Computational Molecular Science

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Explicitly correlated Wn theory: W1-F12 and W2-F12

(2012) Amir Karton et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

(2012) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Parametrization and Benchmark of DFTB3 for Organic Molecules

(2012) Michael Gaus et al.   Journal of Chemical Theory and Computation

Accurate Intermolecular Potentials with Physically Grounded Electrostatics

(2011) Maxim Tafipolsky et al.   Journal of Chemical Theory and Computation

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

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

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

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

Effect of the damping function in dispersion corrected density functional theory

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

Symmetry-adapted perturbation theory of intermolecular forces

(2011) Krzysztof Szalewicz   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

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

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization

(2010) Emiliano Stendardo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions

(2009) Orlando Acevedo et al.   ACCOUNTS OF CHEMICAL RESEARCH

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Localization in some discontinuously and randomly driven quantum systems

(2009) S. Ghosh et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Polarization effects in molecular mechanical force fields

(2009) Piotr Cieplak et al.   JOURNAL OF PHYSICS-CONDENSED MATTER