Detalhe da pesquisa
1.
Accelerating the density-functional tight-binding method using graphical processing units.
J Chem Phys
; 158(8): 084802, 2023 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36859078
2.
Nonadiabatic Effects on Defect Diffusion in Silicon-Doped Nanographenes.
Nano Lett
; 21(1): 236-242, 2021 Jan 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-33337886
3.
Electron-Beam-Induced Molecular Plasmon Excitation and Energy Transfer in Silver Molecular Nanowires.
J Phys Chem A
; 125(1): 74-87, 2021 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33389995
4.
A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations.
J Comput Chem
; 40(2): 532-542, 2019 Jan 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-30548654
5.
A computational workflow for designing silicon donor qubits.
Nanotechnology
; 27(42): 424002, 2016 10 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-27641513
6.
Computational approaches to delivery of anticancer drugs with multidimensional nanomaterials.
Comput Struct Biotechnol J
; 21: 4149-4158, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-37675288
7.
Quantum Chemical Simulations of CO2 and N2 Capture in Reline, a Prototypical Deep Eutectic Solvent.
J Phys Chem B
; 127(41): 8888-8899, 2023 Oct 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-37800993
8.
Quantum theory of electronic excitation and sputtering by transmission electron microscopy.
Nanoscale
; 15(3): 1053-1067, 2023 Jan 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-35703316
9.
Theoretical Examination of the Hydroxide Transport in Cobaltocenium-Containing Polyelectrolytes.
J Phys Chem B
; 127(47): 10129-10141, 2023 Nov 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-37972315
10.
Time-dependent quantum dynamical simulations of C2 condensation under extreme conditions.
Phys Chem Chem Phys
; 14(18): 6273-9, 2012 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-22146832
11.
MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme.
Phys Chem Chem Phys
; 14(45): 15706-14, 2012 Dec 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-23090588
12.
Extracting Inelastic Scattering Cross Sections for Finite and Aperiodic Materials from Electronic Dynamics Simulations.
J Chem Theory Comput
; 18(12): 7093-7107, 2022 Dec 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-36375179
13.
Understanding Beam-Induced Electronic Excitations in Materials.
J Chem Theory Comput
; 16(2): 1200-1214, 2020 Feb 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-31899635
14.
Liouville-von Neumann molecular dynamics.
J Chem Phys
; 130(22): 224106, 2009 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-19530761
15.
Identification of site-specific isotopic labels by vibrational spectroscopy in the electron microscope.
Science
; 363(6426): 525-528, 2019 02 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-30705191
16.
Hydrogen tunneling in an enzyme active site: a quantum wavepacket dynamical perspective.
J Phys Chem B
; 112(25): 7601-13, 2008 Jun 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-18528972
17.
Non-Transition-Metal Catalytic System for N2 Reduction to NH3: A Density Functional Theory Study of Al-Doped Graphene.
J Phys Chem Lett
; 9(3): 570-576, 2018 Feb 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-29338246
18.
Deuteration as a Means to Tune Crystallinity of Conducting Polymers.
J Phys Chem Lett
; 8(18): 4333-4340, 2017 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-28840732
19.
Building with ions: towards direct write of platinum nanostructures using in situ liquid cell helium ion microscopy.
Nanoscale
; 9(35): 12949-12956, 2017 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-28831493
20.
Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections.
J Chem Theory Comput
; 12(9): 4487-500, 2016 Sep 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-27504981