Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding

A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations

(2021) Xiaoliang Pan et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees

(2021) Maximilian Scheurer et al.   Journal of Chemical Theory and Computation

Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant Cryptochrome

(2020) Karno Schwinn et al.   Journal of Chemical Theory and Computation

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

(2020) Jógvan Magnus Haugaard Olsen et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic Energy, Gradient, and Hessian of Electrostatic Embedding QM/MM Based on Electrostatic Potential-Fitted Atomic Charges Scaling Linearly with the MM Subsystem Size

(2020) Miquel Huix-Rotllant et al.   Journal of Chemical Theory and Computation

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

(2019) Jógvan Magnus Haugaard Olsen et al.   Journal of Chemical Theory and Computation

Analytic QM/MM atomic charge derivatives avoiding the scaling of coupled perturbed equations with the MM subsystem size

(2019) Karno Schwinn et al.   JOURNAL OF CHEMICAL PHYSICS

General Linear Scaling Implementation of Polarizable Embedding Schemes

(2019) Filippo Lipparini   Journal of Chemical Theory and Computation

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

(2019) Viacheslav Bolnykh et al.   Journal of Chemical Theory and Computation

Rational Design of Nile Red Analogs for Sensing in Membranes

(2019) Salvatore Prioli et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

(2019) Peter Reinholdt et al.   Journal of Chemical Theory and Computation

Response properties of embedded molecules through the polarizable embedding model

(2018) Casper Steinmann et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Importance of MM Polarization in QM/MM Studies of Enzymatic Reactions: Assessment of the QM/MM Drude Oscillator Model

(2017) Abir Ganguly et al.   Journal of Chemical Theory and Computation

An averaged polarizable potential for multiscale modeling in phospholipid membranes

(2017) Sarah Witzke et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute-solvent systems

(2016) Chiara Cappelli   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties

(2016) Maarten T. P. Beerepoot et al.   Journal of Chemical Theory and Computation

Multipole moments for embedding potentials: Exploring different atomic allocation algorithms

(2016) Morten S. Nørby et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Local electric fields and molecular properties in heterogeneous environments through polarizable embedding

(2016) Nanna Holmgaard List et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excited states in large molecular systems through polarizable embedding

(2016) Nanna Holmgaard List et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Systematic Improvement of Potential-Derived Atomic Multipoles and Redundancy of the Electrostatic Parameter Space

(2014) Sofie Jakobsen et al.   Journal of Chemical Theory and Computation

The CHARMM-TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties

(2014) Saleh Riahi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian

(2012) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Unique QM/MM potential energy surface exploration using microiterations

(2011) Federico Melaccio et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

GEN1INT: A unified procedure for the evaluation of one-electron integrals over Gaussian basis functions and their geometric derivatives

(2010) Bin Gao et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Excited States in Solution through Polarizable Embedding

(2010) Jógvan Magnus Olsen et al.   Journal of Chemical Theory and Computation