Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Walter Malone"'
Autor:
Walter Malone, Abdelkader Kara
Publikováno v:
Surface Science. 731:122252
Autor:
Adrian E. Roitberg, Beatriz Rodriguez-Hernandez, Yu Zhang, Alexander J. White, Sebastian Fernandez-Alberti, Huajing Song, Andrew E. Sifain, Sergei Tretiak, Victor M. Freixas, Josiah A. Bjorgaard, Walter Malone, Tammie Nelson, Benjamin Nebgen
Publikováno v:
Journal of Chemical Theory and Computation. 16:5771-5783
We present a versatile new code released for open community use, the nonadiabatic excited state molecular dynamics (NEXMD) package. This software aims to simulate nonadiabatic excited state molecular dynamics using several semiempirical Hamiltonian m
Publikováno v:
Innovative Higher Education
“Reclaim the W” is an academic recovery program at a medium-sized midwestern university that offers undergraduates who have been academically dismissed a chance to reenroll at the institution. In this article we describe the Reclaim the W program
Publikováno v:
Surface Science. 686:30-38
We study the adsorption of thiophene on Al(100), Ir(100), W(100), Mo(100), Cr(100), Ta(100), Nb(100), V(100), and Co(10–10) surfaces using density functional theory specifically the van der Waals inclusive optB88-vdW functional. We present a thorou
Publikováno v:
Catalysis Letters. 149:2953-2960
Charge-transfer and molecular adsorption energy have been modeled by density functional theory with the optB88-vdw functional for a large series of thiophene/transition-metal (TM) combinations. We note an offset in a direct scaling relationship exhib
Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch
Autor:
Guoqing Zhou, Sergei Tretiak, Walter Malone, Ben Nebgen, Nicholas Lubbers, Anders M. N. Niklasson
Publikováno v:
Journal of chemical theory and computation. 16(8)
A new open-source high-performance implementation of Born Oppenheimer molecular dynamics based on semiempirical quantum mechanics models using PyTorch called PYSEQM is presented. PYSEQM was designed to provide researchers in computational chemistry w
Autor:
Olivier Siri, Peter Zeppenfeld, Zhongrui Chen, Walter Malone, Anthony Thomas, Thomas Leoni, Alain Ranguis, Conrad Becker, Abdelkader Kara
Publikováno v:
Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, 2018, 122 (20), pp.10828-10834. ⟨10.1021/acs.jpcc.8b01336⟩
Journal of Physical Chemistry C, 2018, 122 (20), pp.10828-10834. ⟨10.1021/acs.jpcc.8b01336⟩
Journal of Physical Chemistry C, American Chemical Society, 2018, 122 (20), pp.10828-10834. ⟨10.1021/acs.jpcc.8b01336⟩
Journal of Physical Chemistry C, 2018, 122 (20), pp.10828-10834. ⟨10.1021/acs.jpcc.8b01336⟩
The adsorption of 5,14-dihydro-5,7,12,14-tetraazapentacene (DHTAP) on Cu(110) has been investigated at different temperatures and coverages by means of scanning tunneling microscopy (STM) and low-e...
Publikováno v:
Surface Science. 669:121-129
We use density functional theory with the inclusion of the van der Waals interaction to study the adsorption of thiophene, C4H4S, on Pt, Rh, Pd, Au, and Ag (100) surfaces. The five van der Waals (vdW) inclusive functionals we employ are optB86b-vdW,
Autor:
Walter Malone, Abdelkader Kara, Yongfeng Tong, Azzedine Bendounan, Vladimir A. Esaulov, Tingming Jiang, Diana Dragoe
Publikováno v:
The Journal of Physical Chemistry C. 121:27923-27935
We report a systematic study of thiophene derivatives on gold surfaces. These molecules are of interest in molecular electronics, and the characracteristics of the thiophene–electrode interface in devices needs to be understood as it affects electr
Autor:
Walter Malone, Abdallah El Kenz, Azzedine Bendounan, Abdelkader Kara, Nicolas Trcera, Gérald Dujardin, Abdelilah Benyoussef, Hamid Oughaddou, Karima Lasri, Khalid Quertite, Hanna Enriquez, Andrew J. Mayne
Publikováno v:
The Journal of Physical Chemistry C. 121:20272-20278
We report results on the growth of an NaCl film on Ag(110) under ultrahigh vacuum conditions. At room temperature, low-energy electron diffraction and scanning tunneling microscopy show that the NaCl film forms a (4×1) superstructure. At RT, the fil