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Themed collection on Insightful Machine Learning for Physical Chemistry

Physical chemistry chemical physics : PCCP, 2023-08, Vol.25 (34), p.22563-22564

2023

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Explicit Learning of Derivatives with the KREG and pKREG Models on the Example of Accurate Representation of Molecular Potential Energy Surfaces

Journal of chemical theory and computation, 2023-04, Vol.19 (8), p.2369-2379

2023

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Energy-conserving molecular dynamics is not energy conserving

Physical chemistry chemical physics : PCCP, 2023-09, Vol.25 (35), p.23467-23476

2023

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Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters

Journal of chemical theory and computation, 2016-03, Vol.12 (3), p.1082-1096

2016

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Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties

Journal of chemical theory and computation, 2016-03, Vol.12 (3), p.1097-1120

2016

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Four-Dimensional-Spacetime Atomistic Artificial Intelligence Models

The journal of physical chemistry letters, 2023-08, Vol.14 (34), p.7732-7743

2023

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Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods

The journal of physical chemistry letters, 2022-04, Vol.13 (15), p.3479-3491

2022

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Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow

The Journal of chemical physics, 2023-02, Vol.158 (5), p.054118-054118

2023

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Benchmark of general-purpose machine learning-based quantum mechanical method AIQM1 on reaction barrier heights

The Journal of chemical physics, 2023-02, Vol.158 (7), p.074103-074103

Dral, Pavlo O.

2023

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Photo-Driven Aerobic Methane Nitration

Inorganic chemistry, 2023-07, Vol.62 (26), p.10343-10350

2023

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Artificial-Intelligence-Enhanced On-the-Fly Simulation of Nonlinear Time-Resolved Spectra

The journal of physical chemistry letters, 2024-03, Vol.15 (9), p.2325-2331

2024

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On the feasibility of reactions through the fullerene wall: a theoretical study of NHx@C60

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (26), p.17199-17209

2017

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Newton‑X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles

Journal of chemical theory and computation, 2022-11, Vol.18 (11), p.6851-6865

2022

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On the feasibility of reactions through the fullerene wall: a theoretical study of NH x @C 60

Physical chemistry chemical physics : PCCP, 2017-07, Vol.19 (26), p.17199-17209

2017

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Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine

The journal of physical chemistry letters, 2024-04, Vol.15 (16), p.4451-4460

2024

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MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows

Journal of chemical theory and computation, 2024-02, Vol.20 (3), p.1193-1213

2024

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Tunable Macrocyclic Polyparaphenylene Nanolassos via Copper‐Free Click Chemistry

Chemistry : a European journal, 2023-06, Vol.29 (33), p.e202300668-n/a

2023

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What is semiempirical molecular orbital theory approximating?

Journal of molecular modeling, 2019-05, Vol.25 (5), p.119-12, Article 119

2019

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Semiempirical UNO–CAS and UNO–CI: Method and Applications in Nanoelectronics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-10, Vol.115 (41), p.11303-11312

2011

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Probing Charge Transfer in Benzodifuran-C60 Dumbbell-Type Electron Donor-Acceptor Conjugates: Ground- and Excited-State Assays

Chemphyschem, 2013-09, Vol.14 (13), p.2910-2919

2013

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MLatom 2: An Integrative Platform for Atomistic Machine Learning

Topics in current chemistry (2016), 2021-08, Vol.379 (4), p.27-27, Article 27

2021

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The unrestricted local properties: application in nanoelectronics and for predicting radicals reactivity

Journal of molecular modeling, 2014-03, Vol.20 (3), p.2134, Article 2134

Dral, Pavlo O.

2014

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QD3SET-1: a database with quantum dissipative dynamics datasets

Frontiers in physics, 2023-08, Vol.11

2023

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A π-Stacked Porphyrin-Fullerene Electron Donor-Acceptor Conjugate That Features a Surprising Frozen Geometry

Chemistry : a European journal, 2012-10, Vol.18 (44), p.14008-14016

2012

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Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

Journal of computer-aided molecular design, 2016-11, Vol.30 (11), p.989-1006

2016

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Themed collection on Insightful Machine Learning for Physical Chemistry

Explicit Learning of Derivatives with the KREG and pKREG Models on the Example of Accurate Representation of Molecular Potential Energy Surfaces

Energy-conserving molecular dynamics is not energy conserving

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties

Four-Dimensional-Spacetime Atomistic Artificial Intelligence Models

Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods

Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow

Benchmark of general-purpose machine learning-based quantum mechanical method AIQM1 on reaction barrier heights

Photo-Driven Aerobic Methane Nitration

Artificial-Intelligence-Enhanced On-the-Fly Simulation of Nonlinear Time-Resolved Spectra

On the feasibility of reactions through the fullerene wall: a theoretical study of NHx@C60

Newton‑X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles

On the feasibility of reactions through the fullerene wall: a theoretical study of NH x @C 60

Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine

MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows

Tunable Macrocyclic Polyparaphenylene Nanolassos via Copper‐Free Click Chemistry

What is semiempirical molecular orbital theory approximating?

Semiempirical UNO–CAS and UNO–CI: Method and Applications in Nanoelectronics

Probing Charge Transfer in Benzodifuran-C60 Dumbbell-Type Electron Donor-Acceptor Conjugates: Ground- and Excited-State Assays

MLatom 2: An Integrative Platform for Atomistic Machine Learning

The unrestricted local properties: application in nanoelectronics and for predicting radicals reactivity

QD3SET-1: a database with quantum dissipative dynamics datasets

A π-Stacked Porphyrin-Fullerene Electron Donor-Acceptor Conjugate That Features a Surprising Frozen Geometry

Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

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