Detalhe da pesquisa
1.
A New A Priori Method to Avoid Calculation of Negligible Hamiltonian Matrix Elements in CI Calculation.
J Phys Chem A;
128(2): 479-487, 2024 Jan 18.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38180902
2.
Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H3O2.
J Phys Chem A;
128(16): 3212-3219, 2024 Apr 25.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38624168
3.
Ab Initio Potential Energy Surface for NaCl-H2 with Correct Long-Range Behavior.
J Phys Chem A;
128(5): 902-908, 2024 Feb 08.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38271992
4.
Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands.
J Am Chem Soc;
145(17): 9655-9664, 2023 May 03.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37078852
5.
PESPIP: Software to fit complex molecular and many-body potential energy surfaces with permutationally invariant polynomials.
J Chem Phys;
158(4): 044109, 2023 Jan 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36725524
6.
Machine learning classification can significantly reduce the cost of calculating the Hamiltonian matrix in CI calculations.
J Chem Phys;
159(7)2023 Aug 21.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37584439
7.
Electronic relaxation and dissociation dynamics in formaldehyde: pump wavelength dependence.
Phys Chem Chem Phys;
24(3): 1779-1786, 2022 Jan 19.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34985091
8.
A Machine Learning Approach for Rate Constants. III. Application to the Cl(2P) + CH4 â CH3 + HCl Reaction.
J Phys Chem A;
126(33): 5672-5679, 2022 Aug 25.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35960874
9.
Semiclassical and VSCF/VCI Calculations of the Vibrational Energies of trans- and gauche-Ethanol Using a CCSD(T) Potential Energy Surface.
J Phys Chem A;
126(42): 7709-7718, 2022 Oct 27.
Artigo
em Inglês
| MEDLINE
| ID: mdl-36240438
10.
The MD17 datasets from the perspective of datasets for gas-phase "small" molecule potentials.
J Chem Phys;
156(24): 240901, 2022 Jun 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35778068
11.
Permutationally invariant polynomial regression for energies and gradients, using reverse differentiation, achieves orders of magnitude speed-up with high precision compared to other machine learning methods.
J Chem Phys;
156(4): 044120, 2022 Jan 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35105104
12.
Full-dimensional potential energy surface for acetylacetone and tunneling splittings.
Phys Chem Chem Phys;
23(13): 7758-7767, 2021 Apr 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-32969434
13.
MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy Surface.
J Phys Chem A;
125(24): 5346-5354, 2021 Jun 24.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34110169
14.
Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory.
J Chem Phys;
154(5): 051102, 2021 Feb 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33557535
15.
Presenting and sharing clinical data using the eTRIKS Standards Master Tree for tranSMART.
Bioinformatics;
35(9): 1562-1565, 2019 05 01.
Artigo
em Inglês
| MEDLINE
| ID: mdl-30256906
16.
A Machine Learning Approach for Rate Constants. II. Clustering, Training, and Predictions for the O(3P) + HCl â OH + Cl Reaction.
J Phys Chem A;
124(28): 5746-5755, 2020 Jul 16.
Artigo
em Inglês
| MEDLINE
| ID: mdl-32543849
17.
Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics.
J Chem Phys;
153(2): 024107, 2020 Jul 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-32668941
18.
Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics.
J Chem Phys;
153(24): 244301, 2020 Dec 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33380113
19.
H atom Product Channels in the Ultraviolet Photodissociation of the 2-Propenyl Radical.
J Phys Chem A;
123(46): 9957-9965, 2019 Nov 21.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31661966
20.
Teaching vibrational spectra to assign themselves.
Faraday Discuss;
212(0): 65-82, 2018 12 13.
Artigo
em Inglês
| MEDLINE
| ID: mdl-30259026