Lista de obras -

A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

scientific article published on 20 November 2019

A Re-evaluation of Factors Controlling the Nature of Complementary Hydrogen-Bonded Networks

artículo científico publicado en 2019

A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms.

artículo científico publicado en 2018

A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl

scientific article published on 10 December 2018

An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation

artículo científico publicado en 2020

An interacting quantum atom study of model SN 2 reactions (X(-) ···CH3 X, X = F, Cl, Br, and I).

artículo científico publicado en 2017

Application of Quantum Chemical Topology Force Field FFLUX to Condensed Matter Simulations: Liquid Water

scientific article published in 2022

Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach

scientific article published on 02 August 2019

Creating Gaussian process regression models for molecular simulations using adaptive sampling

artículo científico publicado en 2020

DL_FFLUX: A Parallel, Quantum Chemical Topology Force Field

artículo científico publicado en 2021

Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models

artículo científico publicado en 2018

Does the Intra-Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?

artículo científico publicado en 2019

Does the Intra-atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?

artículo científico publicado en 2019

Experiment stands corrected: accurate prediction of the aqueous pK a values of sulfonamide drugs using equilibrium bond lengths

artículo científico publicado en 2019

FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains.

artículo científico publicado en 2017

Fluorine Gauche Effect Explained by Electrostatic Polarization Instead of Hyperconjugation: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study.

artículo científico publicado en 2018

Geometry Optimization with Machine Trained Topological Atoms

artículo científico publicado en 2017

Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms.

artículo científico publicado en 2017

Nine questions on energy decomposition analysis

scientific article published on 28 June 2019

On the many-body nature of intramolecular forces in FFLUX and its implications

artículo científico publicado en 2020

Quantifying Electron Correlation of the Chemical Bond

artículo científico publicado en 2017

Revitalizing the concept of bond order through delocalization measures in real space

artículo científico publicado en 2018

Rhorix: An interface between quantum chemical topology and the 3D graphics program blender.

artículo científico publicado en 2017

The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change

scientific article published on 05 July 2017

The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters

artículo científico publicado en 2017

The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions

artículo científico publicado en 2018

The influence of water potential in simulation: a catabolite activator protein case study

artículo científico publicado en 2019

Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective.

artículo científico publicado en 2017

Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV-1 Protease

article

Lista de obras de

A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

A Re-evaluation of Factors Controlling the Nature of Complementary Hydrogen-Bonded Networks

A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms.

A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl

An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation

An interacting quantum atom study of model SN 2 reactions (X(-) ···CH3 X, X = F, Cl, Br, and I).

Application of Quantum Chemical Topology Force Field FFLUX to Condensed Matter Simulations: Liquid Water

Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach

Creating Gaussian process regression models for molecular simulations using adaptive sampling

DL_FFLUX: A Parallel, Quantum Chemical Topology Force Field

Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models

Does the Intra-Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?

Does the Intra-atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?

Experiment stands corrected: accurate prediction of the aqueous pK a values of sulfonamide drugs using equilibrium bond lengths

FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains.

Fluorine Gauche Effect Explained by Electrostatic Polarization Instead of Hyperconjugation: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study.

Geometry Optimization with Machine Trained Topological Atoms

Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms.

Nine questions on energy decomposition analysis

On the many-body nature of intramolecular forces in FFLUX and its implications

Quantifying Electron Correlation of the Chemical Bond

Revitalizing the concept of bond order through delocalization measures in real space

Rhorix: An interface between quantum chemical topology and the 3D graphics program blender.

The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change

The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters

The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions

The influence of water potential in simulation: a catabolite activator protein case study

Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective.

Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV-1 Protease