Solvation Free Energies in Subsystem Density Functional Theory

Towards a converged strategy for including microsolvation in reaction mechanism calculations

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

Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation

(2021) Jan Weinreich et al.   JOURNAL OF CHEMICAL PHYSICS

Automated Construction of Quantum–Classical Hybrid Models

(2021) Christoph Brunken et al.   Journal of Chemical Theory and Computation

Quantum Chemical Microsolvation by Automated Water Placement

(2021) Miguel Steiner et al.   MOLECULES

Dielectric continuum methods for quantum chemistry

(2021) John M. Herbert   Wiley Interdisciplinary Reviews-Computational Molecular Science

The Exploration of Chemical Reaction Networks

(2020) Jan P. Unsleber et al.   Annual Review of Physical Chemistry

Self-Parametrizing System-Focused Atomistic Models

(2020) Christoph Brunken et al.   Journal of Chemical Theory and Computation

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

Extended tight‐binding quantum chemistry methods

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

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

Are Explicit Solvent Models More Accurate than Implicit Solvent Models? A Case Study on the Menschutkin Reaction

(2019) Junbo Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hybrid discrete‐continuum solvation methods

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

Minimum Energy Paths and Transition States by Curve Optimization

(2018) Alain C. Vaucher et al.   Journal of Chemical Theory and Computation

Serenity : A subsystem quantum chemistry program

(2018) Jan P. Unsleber et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Microsolvation of F−

(2018) Elizabeth Florez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation

(2018) Tamara Husch et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database

(2017) Guilherme Duarte Ramos Matos et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

The COSMO and COSMO-RS solvation models

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

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics

(2017) Peter Eastman et al.   PLoS Computational Biology

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

(2015) Tomasz A. Wesolowski et al.   CHEMICAL REVIEWS

A Local Variant of the Conductor-Like Screening Model for Fragment-Based Electronic-Structure Methods

(2015) Albrecht Goez 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

Quantum and molecular mechanical Monte Carlo techniques for modeling condensed-phase reactions

(2014) Orlando Acevedo et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

(2013) Gerald Knizia   Journal of Chemical Theory and Computation

Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

Extension of the CHARMM general force field to sulfonyl-containing compounds and its utility in biomolecular simulations

(2012) Wenbo Yu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Polarizable continuum model

(2012) Benedetta Mennucci   Wiley Interdisciplinary Reviews-Computational Molecular Science

Stability of hydroxylamine isomers in aqueous solution: Ab initio study using continuum, cluster-continuum and Shells Theory of Solvation

(2011) Guilherme Ferreira de Lima et al.   CHEMICAL PHYSICS LETTERS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL 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

Toward a General Formulation of Dispersion Effects for Solvation Continuum Models

(2010) Ville Weijo et al.   Journal of Chemical Theory and Computation

Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density

(2010) Jakub W. Kaminski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dynamical Discrete/Continuum Linear Response Shells Theory of Solvation: Convergence Test for NH4+and OH−Ions in Water Solution Using DFT and DFTB Methods

(2010) Guilherme Ferreira de Lima et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Claisen Rearrangements: Insight into Solvent Effects and “on Water” Reactivity from QM/MM Simulations

(2010) Orlando Acevedo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Shells theory of solvation and the long-range Born correction

(2010) Josefredo R. Pliego   THEORETICAL CHEMISTRY ACCOUNTS

Are Mixed Explicit/Implicit Solvation Models Reliable for Studying Phosphate Hydrolysis? A Comparative Study of Continuum, Explicit and Mixed Solvation Models

(2009) Shina C. L. Kamerlin et al.   CHEMPHYSCHEM

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Explicitly Representing the Solvation Shell in Continuum Solvent Calculations

(2009) Eirik F. da Silva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A subsystem density-functional theory approach for the quantum chemical treatment of proteins

(2008) Christoph R. Jacob et al.   JOURNAL OF CHEMICAL PHYSICS

A joint experimental and theoretical study of kinetic and mechanism of rearrangement of allyl p-tolyl ether

(2008) M. Irani et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Quantifying Free Energy Profiles of Proton Transfer Reactions in Solution and Proteins by Using a Diabatic FDFT Mapping

(2008) Yun Xiang et al.   JOURNAL OF PHYSICAL CHEMISTRY B