Search details
1.
Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework.
J Chem Phys
; 160(2)2024 Jan 14.
Article
in English
| MEDLINE | ID: mdl-38205851
2.
Machine-learning accelerated structure search for ligand-protected clusters.
J Chem Phys
; 160(9)2024 Mar 07.
Article
in English
| MEDLINE | ID: mdl-38426517
3.
Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization.
J Chem Inf Model
; 63(3): 745-752, 2023 02 13.
Article
in English
| MEDLINE | ID: mdl-36642891
4.
Updates to the DScribe library: New descriptors and derivatives.
J Chem Phys
; 158(23)2023 Jun 21.
Article
in English
| MEDLINE | ID: mdl-37338028
5.
Machine learning as a tool to engineer microstructures: Morphological prediction of tannin-based colloids using Bayesian surrogate models.
MRS Bull
; 47(1): 29-37, 2022.
Article
in English
| MEDLINE | ID: mdl-35250164
6.
Atomic and electronic structure of cesium lead triiodide surfaces.
J Chem Phys
; 154(7): 074712, 2021 Feb 21.
Article
in English
| MEDLINE | ID: mdl-33607880
7.
Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal-organic clusters.
J Chem Phys
; 154(11): 114102, 2021 Mar 21.
Article
in English
| MEDLINE | ID: mdl-33752382
8.
Relativistic correction scheme for core-level binding energies from GW.
J Chem Phys
; 153(11): 114110, 2020 Sep 21.
Article
in English
| MEDLINE | ID: mdl-32962377
9.
Chemical diversity in molecular orbital energy predictions with kernel ridge regression.
J Chem Phys
; 150(20): 204121, 2019 May 28.
Article
in English
| MEDLINE | ID: mdl-31153160
10.
Optical Properties of Silver-Mediated DNA from Molecular Dynamics and Time Dependent Density Functional Theory.
Int J Mol Sci
; 19(8)2018 Aug 09.
Article
in English
| MEDLINE | ID: mdl-30096923
11.
Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation.
Phys Rev Lett
; 117(13): 133002, 2016 Sep 23.
Article
in English
| MEDLINE | ID: mdl-27715089
12.
Data-Driven Compound Identification in Atmospheric Mass Spectrometry.
Adv Sci (Weinh)
; 11(8): e2306235, 2024 Feb.
Article
in English
| MEDLINE | ID: mdl-38095508
13.
Thermodynamic equilibrium conditions of graphene films on SiC.
Phys Rev Lett
; 111(6): 065502, 2013 Aug 09.
Article
in English
| MEDLINE | ID: mdl-23971583
14.
Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory.
Phys Rev Lett
; 110(14): 146403, 2013 Apr 05.
Article
in English
| MEDLINE | ID: mdl-25167014
15.
Space-charge transfer in hybrid inorganic-organic systems.
Phys Rev Lett
; 111(22): 226802, 2013 Nov 27.
Article
in English
| MEDLINE | ID: mdl-24329464
16.
Large work function reduction by adsorption of a molecule with a negative electron affinity: pyridine on ZnO(1010).
J Chem Phys
; 139(17): 174701, 2013 Nov 07.
Article
in English
| MEDLINE | ID: mdl-24206316
17.
Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules.
Sci Data
; 10(1): 450, 2023 07 12.
Article
in English
| MEDLINE | ID: mdl-37438370
18.
Correction to "Screening Mixed-Metal Sn2M(III)Ch2X3 Chalcohalides for Photovoltaic Applications".
Chem Mater
; 35(21): 9444, 2023 Nov 14.
Article
in English
| MEDLINE | ID: mdl-38027544
19.
New perspective on formation energies and energy levels of point defects in nonmetals.
Phys Rev Lett
; 108(6): 066404, 2012 Feb 10.
Article
in English
| MEDLINE | ID: mdl-22401094
20.
Density-functional theory for f-electron systems: the α-γ phase transition in cerium.
Phys Rev Lett
; 109(14): 146402, 2012 Oct 05.
Article
in English
| MEDLINE | ID: mdl-23083262