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Conformational study of the open-chain and furanose structures of d-erythrose and d-threose

Carbohydrate research, 2012-09, Vol.358, p.96-105

2012

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Computational study of mutarotation in erythrose and threose

Carbohydrate research, 2011-12, Vol.346 (18), p.2933-2939

2011

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Directionality of Halogen Bonds: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study

Chemphyschem, 2019-08, Vol.20 (15), p.1922-1930

2019

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In silico techniques for the identification of bioisosteric replacements for drug design

Current topics in medicinal chemistry, 2010-04, Vol.10 (6), p.657-668

2010

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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

Chemistry : a European journal, 2018-08, Vol.24 (43), p.11200-11210

2018

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Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical Graphs

Chemphyschem, 2013-04, Vol.14 (6), p.1211-1218

2013

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Predictive QSAR modelling of algal toxicity of ionic liquids and its interspecies correlation with Daphnia toxicity

Environmental science and pollution research international, 2015-05, Vol.22 (9), p.6634-6641

2015

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Linear Free-Energy Relationships between a Single Gas-Phase Ab Initio Equilibrium Bond Length and Experimental pKa Values in Aqueous Solution

Chemphyschem, 2015-02, Vol.16 (2), p.465-469

2015

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The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters

Chemphyschem, 2017-12, Vol.18 (23), p.3360-3368

2017

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Metaheuristic optimisation of Gaussian process regression model hyperparameters: Insights from FEREBUS

Artificial intelligence chemistry, 2023-12, Vol.1 (2), p.100021, Article 100021

2023

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Transferable atoms: an intra-atomic perspective through the study of homogeneous oligopeptides

Molecular physics, 2016-04, Vol.114 (7-8), p.1304-1316

2016

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

ChemistryOpen (Weinheim), 2019-05, Vol.8 (5), p.560-570

2019

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The computational prediction of Raman and ROA spectra of charged histidine tautomers in aqueous solution

Physical chemistry chemical physics : PCCP, 2016-10, Vol.18 (39), p.27377-27389

2016

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Predicting pKa Values in Aqueous Solution for the Guanidine Functional Group from Gas Phase Ab Initio Bond Lengths

Molecular informatics, 2013-04, Vol.32 (4), p.363-376

2013

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Non-covalent interactions from a Quantum Chemical Topology perspective

Journal of molecular modeling, 2022-09, Vol.28 (9), p.276, Article 276

Popelier, Paul L. A.

2022

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Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

Physical chemistry chemical physics : PCCP, 2016-08, Vol.18 (31), p.20986-21000

2016

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

Chemical science (Cambridge), 2018-07, Vol.9 (25), p.5517-5529

2018

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QCTFF: On the construction of a novel protein force field

International journal of quantum chemistry, 2015-08, Vol.115 (16), p.1005-1011

Popelier, Paul L. A.

2015

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Multipolar electrostatics

Physical chemistry chemical physics : PCCP, 2014-06, Vol.16 (22), p.1367-1387

2014

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Linking the Interatomic Exchange-Correlation Energy to Experimental J‑Coupling Constants

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-01, Vol.127 (2), p.468-476

2023

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Creating Gaussian process regression models for molecular simulations using adaptive sampling

The Journal of chemical physics, 2020-08, Vol.153 (5), p.054111-054111

2020

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FFLUX molecular simulations driven by atomic Gaussian process regression models

Journal of computational chemistry, 2024-06, Vol.45 (15), p.1235-1246

2024

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Potential Energy Surfaces Fitted by Artificial Neural Networks

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-03, Vol.114 (10), p.3371-3383

2010

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How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach

Journal of chemical information and modeling, 2023-07, Vol.63 (14), p.4312-4327

2023

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Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation

Journal of computational chemistry, 2022-12, Vol.43 (31), p.2084-2098

2022

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Conformational study of the open-chain and furanose structures of d-erythrose and d-threose

Computational study of mutarotation in erythrose and threose

Directionality of Halogen Bonds: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study

In silico techniques for the identification of bioisosteric replacements for drug design

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

Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical Graphs

Predictive QSAR modelling of algal toxicity of ionic liquids and its interspecies correlation with Daphnia toxicity

Linear Free-Energy Relationships between a Single Gas-Phase Ab Initio Equilibrium Bond Length and Experimental pKa Values in Aqueous Solution

The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters

Metaheuristic optimisation of Gaussian process regression model hyperparameters: Insights from FEREBUS

Transferable atoms: an intra-atomic perspective through the study of homogeneous oligopeptides

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

The computational prediction of Raman and ROA spectra of charged histidine tautomers in aqueous solution

Predicting pKa Values in Aqueous Solution for the Guanidine Functional Group from Gas Phase Ab Initio Bond Lengths

Non-covalent interactions from a Quantum Chemical Topology perspective

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

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

QCTFF: On the construction of a novel protein force field

Multipolar electrostatics

Linking the Interatomic Exchange-Correlation Energy to Experimental J‑Coupling Constants

Creating Gaussian process regression models for molecular simulations using adaptive sampling

FFLUX molecular simulations driven by atomic Gaussian process regression models

Potential Energy Surfaces Fitted by Artificial Neural Networks

How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach

Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation

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