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1.
Degeneration of kernel regression with Matern kernels into low-order polynomial regression in high dimension.
J Chem Phys
; 160(2)2024 Jan 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-38189605
2.
Neural Network Potential Energy Surfaces for Small Molecules and Reactions.
Chem Rev
; 121(16): 10187-10217, 2021 08 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-33021368
3.
Machine learning in computational chemistry: interplay between (non)linearity, basis sets, and dimensionality.
Phys Chem Chem Phys
; 25(3): 1546-1555, 2023 Jan 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-36562317
4.
Clarifying the effects of nanoscale porosity of silicon on the bandgap and alignment: a combined molecular dynamics-density functional tight binding computational study.
Phys Chem Chem Phys
; 25(20): 14566-14577, 2023 May 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-37191223
5.
Neural Network with Optimal Neuron Activation Functions Based on Additive Gaussian Process Regression.
J Phys Chem A
; 127(37): 7823-7835, 2023 Sep 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-37698519
6.
The loss of the property of locality of the kernel in high-dimensional Gaussian process regression on the example of the fitting of molecular potential energy surfaces.
J Chem Phys
; 158(4): 044111, 2023 Jan 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-36725493
7.
A controlled study of the effect of deviations from symmetry of the potential energy surface (PES) on the accuracy of the vibrational spectrum computed with collocation.
J Chem Phys
; 159(21)2023 Dec 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-38038200
8.
Machine learning of kinetic energy densities with target and feature smoothing: Better results with fewer training data.
J Chem Phys
; 159(23)2023 Dec 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-38112506
9.
Computational vibrational spectroscopy of molecule-surface interactions: what is still difficult and what can be done about it.
Phys Chem Chem Phys
; 24(25): 15158-15172, 2022 Jun 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-35543373
10.
The Role of Local DFT+U Minima in the First-Principles Modeling of the Metal-Insulator Transition in Vanadium Dioxide.
J Phys Chem A
; 126(22): 3604-3611, 2022 Jun 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-35639019
11.
Density-Based Descriptors of Redox Reactions Involving Transition Metal Compounds as a Reality-Anchored Framework: A Perspective.
Molecules
; 26(18)2021 Sep 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-34577012
12.
Synergistic Effect of Dielectric Property and Energy Transfer on Charge Separation in Non-Fullerene-Based Solar Cells.
Angew Chem Int Ed Engl
; 60(27): 15054-15062, 2021 Jun 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-33872454
13.
Reply to the 'Comment on "Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts"' by G. Frenking and S. Pan, Phys. Chem. Chem. Phys., 2019, 22, DOI: 10.1039/C9CP05951B.
Phys Chem Chem Phys
; 22(9): 5380-5382, 2020 Mar 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-34661588
14.
Reply to the 'Comment on "Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts"' by G. Frenking and S. Pan, Phys. Chem. Chem. Phys., 2019, 22, DOI.
Phys Chem Chem Phys
; 22(9): 5380-5382, 2020 Mar 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-32077872
15.
Intramolecular mode coupling of the isotopomers of water: a non-scalar charge density-derived perspective.
Phys Chem Chem Phys
; 22(4): 2509-2520, 2020 Jan 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-31939954
16.
Nonparametric Local Pseudopotentials with Machine Learning: A Tin Pseudopotential Built Using Gaussian Process Regression.
J Phys Chem A
; 124(52): 11111-11124, 2020 Dec 31.
Artículo
en Inglés
| MEDLINE | ID: mdl-33337885
17.
Random Sampling High Dimensional Model Representation Gaussian Process Regression (RS-HDMR-GPR) for Multivariate Function Representation: Application to Molecular Potential Energy Surfaces.
J Phys Chem A
; 124(37): 7598-7607, 2020 Sep 17.
Artículo
en Inglés
| MEDLINE | ID: mdl-32816477
18.
Data-driven kinetic energy density fitting for orbital-free DFT: Linear vs Gaussian process regression.
J Chem Phys
; 153(7): 074104, 2020 Aug 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-32828090
19.
Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective.
Molecules
; 25(9)2020 May 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-32397438
20.
Pyrrolo[3,2-b]pyrrole-1,4-dione (IsoDPP) End Capped with Napthalimide or Phthalimide: Novel Small Molecular Acceptors for Organic Solar Cells.
Molecules
; 25(20)2020 Oct 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-33066513