Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods

Solvation Free Energies in Subsystem Density Functional Theory

(2022) Moritz Bensberg et al.   Journal of Chemical Theory and Computation

AutoSolvate: A toolkit for automating quantum chemistry design and discovery of solvated molecules

(2022) Eugen Hruska et al.   JOURNAL OF CHEMICAL PHYSICS

Ox‐SLIM: Synthesis of and Site‐Specific Labelling with a Highly Hydrophilic Trityl Spin Label

(2021) Nico Fleck et al.   CHEMISTRY-A EUROPEAN JOURNAL

Towards a converged strategy for including microsolvation in reaction mechanism calculations

(2021) Rebecca Sure et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

r2SCAN-3c: A “Swiss army knife” composite electronic-structure method

(2021) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules

(2021) Stefan Grimme et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Chemical Microsolvation by Automated Water Placement

(2021) Miguel Steiner et al.   MOLECULES

Revisiting conformations of methyl lactate in water and methanol

(2021) Sergey A. Katsyuba et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of improved enthalpy and entropy of vaporization by a modified partition function in quantum cluster equilibrium theory

(2021) Paul Zaby et al.   JOURNAL OF CHEMICAL PHYSICS

Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

(2021) Sebastian Ehlert et al.   Journal of Chemical Theory and Computation

Quantitative predictions from molecular simulations using explicit or implicit interactions

(2021) David Spoel et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Computer‐aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl 4 solution

(2021) Sergey A. Katsyuba et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Systematic microsolvation approach with a cluster‐continuum scheme and conformational sampling

(2020) Gregor N. Simm et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems

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

Fast and Accurate Quantum Chemical Modeling of Infrared Spectra of Condensed-Phase Systems

(2020) Sergey A. Katsyuba et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Extended tight‐binding quantum chemistry methods

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

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

Hybrid discrete‐continuum solvation methods

(2019) Josefredo R. Pliego et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Boron Lewis Acid-Catalyzed Regioselective Hydrothiolation of Conjugated Dienes with Thiols

(2019) Gautam Kumar et al.   ACS Catalysis

Mixed Explicit–Implicit Solvation Approach for Modeling of Alkane Complexation in Water-Soluble Self-Assembled Capsules

(2018) Henrik Daver et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

New Hybrid Method for the Calculation of the Solvation Free Energy of Small Molecules in Aqueous Solutions

(2018) Wenkun Wu et al.   Journal of Chemical Theory and Computation

The molecular electrostatic potential analysis of solutes and water clusters: a straightforward tool to predict the geometry of the most stable micro-hydrated complexes of β-propiolactone and formamide

(2018) Cairedine Kalai et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

(2017) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents

(2017) Jin Zhang et al.   Journal of Chemical Theory and Computation

HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host–Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions

(2017) Khaleel I. Assaf et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvation of a chiral carboxylic acid: effects of hydrogen bonding on the IR and VCD spectra of α-methoxyphenylacetic acid

(2017) Karoline Bünnemann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The COSMO and COSMO-RS solvation models

(2017) Andreas Klamt   Wiley Interdisciplinary Reviews-Computational Molecular Science

A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water

(2016) Magnus Schwörer et al.   JOURNAL OF CHEMICAL PHYSICS

Overview of the SAMPL5 host–guest challenge: Are we doing better?

(2016) Jian Yin et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Force Field Benchmark of Organic Liquids. 2. Gibbs Energy of Solvation

(2015) Jin Zhang et al.   Journal of Chemical Information and Modeling

Generalized Born and Explicit Solvent Models for Free Energy Calculations in Organic Solvents: Cyclodextrin Dimerization

(2015) Haiyang Zhang et al.   Journal of Chemical Theory and Computation

A review of methods for the calculation of solution free energies and the modelling of systems in solution

(2015) R. E. Skyner et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prediction of Solvation Free Energies with Thermodynamic Integration Using the General Amber Force Field

(2014) Silvia A. Martins et al.   Journal of Chemical Theory and Computation

Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

(2014) Gerhard König et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

Grid inhomogeneous solvation theory: Hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril

(2012) Crystal N. Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water

(2012) Lee-Ping Wang et al.   Journal of Chemical Theory and Computation

Screening for the Location of RNA using the Chloride Ion Distribution in Simulations of Virus Capsids

(2012) Daniel S. D. Larsson et al.   Journal of Chemical Theory and Computation

Organic molecules on the surface of water droplets – an energetic perspective

(2012) Jochen S. Hub et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

What can clusters tell us about the bulk?

(2011) Barbara Kirchner et al.   COMPUTER PHYSICS COMMUNICATIONS

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

(2011) Carl Caleman et al.   Journal of Chemical Theory and Computation

The COSMO and COSMO-RS solvation models

(2011) Andreas Klamt   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

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

(2010) Devleena Shivakumar et al.   Journal of Chemical Theory and Computation

A high-performance parallel-generalized born implementation enabled by tabulated interaction rescaling

(2010) Per Larsson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models

(2010) Raphael F. Ribeiro et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

QM/MM Methods for Biomolecular Systems

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

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

A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations

(2008) Giuseppe Brancato et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of acidity in acetonitrile solution with COSMO-RS

(2008) Frank Eckert et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

When Is a Molecule Properly Solvated by a Continuum Model or in a Cluster Ansatz? A First-Principles Simulation of Alanine Hydration

(2008) Jens Thar et al.   JOURNAL OF PHYSICAL CHEMISTRY B