Detalhe da pesquisa
1.
Accurate Potential Energy Surfaces Using Atom-Centered Potentials and Minimal High-Level Data.
J Phys Chem A
; 127(38): 8015-8024, 2023 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37712536
2.
Minimal Basis Set Hartree-Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure Prediction.
J Chem Inf Model
; 62(17): 4107-4121, 2022 09 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-35980964
3.
Finding critical points and reconstruction of electron densities on grids.
J Chem Phys
; 156(22): 224116, 2022 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35705403
4.
A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism.
J Chem Phys
; 156(11): 114108, 2022 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35317597
5.
Experimental and Theoretical Study of SbPO4 under Compression.
Inorg Chem
; 59(1): 287-307, 2020 Jan 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-31876414
6.
Interplay between local structure, vibrational and electronic properties on CuO under pressure.
Phys Chem Chem Phys
; 22(42): 24299-24309, 2020 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33094300
7.
Origin of Nanoscale Friction Contrast between Supported Graphene, MoS2, and a Graphene/MoS2 Heterostructure.
Nano Lett
; 19(8): 5496-5505, 2019 Aug 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31267757
8.
Oscillatory motion in layered materials: graphene, boron nitride, and molybdenum disulfide.
Nanotechnology
; 26(16): 165701, 2015 Apr 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-25815685
9.
The role of roughness-induced damping in the oscillatory motion of bilayer graphene.
Nanotechnology
; 25(42): 425703, 2014 Oct 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-25274535
10.
Density-functional description of electrides.
Phys Chem Chem Phys
; 16(28): 14584-93, 2014 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-24724157
11.
Metallophilic interactions from dispersion-corrected density-functional theory.
J Chem Phys
; 140(18): 18A504, 2014 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24832312
12.
Predicting the relative solubilities of racemic and enantiopure crystals by density-functional theory.
Angew Chem Int Ed Engl
; 53(30): 7879-82, 2014 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-24917528
13.
Polymorphism and Phase Stability of Hydrated Magnesium Carbonate Nesquehonite MgCO3·3H2O: Negative Axial Compressibility and Thermal Expansion in a Cementitious Material.
Cryst Growth Des
; 24(3): 1159-1169, 2024 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38344675
14.
Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies.
Phys Chem Chem Phys
; 15(31): 12821-8, 2013 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-23803877
15.
Efficient basis sets for non-covalent interactions in XDM-corrected density-functional theory.
J Chem Phys
; 139(21): 214109, 2013 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-24320366
16.
XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy.
Chem Sci
; 14(5): 1252-1262, 2023 Feb 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-36756332
17.
Structural Behavior of Minrecordite Carbonate Mineral upon Compression: Effect of Mg â Zn Chemical Substitution in Dolomite-Type Compounds.
ACS Omega
; 8(11): 10403-10410, 2023 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-36969435
18.
Revealing non-covalent interactions in solids: NCI plots revisited.
Phys Chem Chem Phys
; 14(35): 12165-72, 2012 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-22850808
19.
Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree-Fock Methods Corrected with Atom-Centered Potentials.
J Chem Theory Comput
; 18(4): 2208-2232, 2022 Apr 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-35313106
20.
Small-Basis Set Density-Functional Theory Methods Corrected with Atom-Centered Potentials.
J Chem Theory Comput
; 18(5): 2913-2930, 2022 May 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-35412817