Malone W - Search Results

1

Triphenylene-Derived Electron Acceptors and Donors on Ag(111): Formation of Intermolecular Charge-Transfer Complexes with Common Unoccupied Molecular States.

Müller K, Schmidt N, Link S, Riedel R, Bock J, Malone W, Lasri K, Kara A, Starke U, Kivala M, Stöhr M. Müller K, et al. Among authors: malone w. Small. 2019 Aug;15(33):e1901741. doi: 10.1002/smll.201901741. Epub 2019 Jul 2. Small. 2019. PMID: 31264784

2

Competing adsorption mechanisms of pyridine on Cu, Ag, Au, and Pt(110) surfaces.

Malone W, von der Heyde J, Kara A. Malone W, et al. J Chem Phys. 2018 Dec 7;149(21):214703. doi: 10.1063/1.5054788. J Chem Phys. 2018. PMID: 30525717

3

Combining Deep Learning Neural Networks with Genetic Algorithms to Map Nanocluster Configuration Spaces with Quantum Accuracy at Low Computational Cost.

von der Heyde J, Malone W, Zaman N, Kara A. von der Heyde J, et al. Among authors: malone w. J Chem Inf Model. 2023 Aug 28;63(16):5045-5055. doi: 10.1021/acs.jcim.3c00609. Epub 2023 Aug 14. J Chem Inf Model. 2023. PMID: 37579032

4

Accessing the usefulness of atomic adsorption configurations in predicting the adsorption properties of molecules with machine learning.

Malone W, von der Heyde J, Kara A. Malone W, et al. Phys Chem Chem Phys. 2024 Apr 17;26(15):11676-11685. doi: 10.1039/d3cp06312g. Phys Chem Chem Phys. 2024. PMID: 38563401

5

NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations.

Malone W, Nebgen B, White A, Zhang Y, Song H, Bjorgaard JA, Sifain AE, Rodriguez-Hernandez B, Freixas VM, Fernandez-Alberti S, Roitberg AE, Nelson TR, Tretiak S. Malone W, et al. J Chem Theory Comput. 2020 Sep 8;16(9):5771-5783. doi: 10.1021/acs.jctc.0c00248. Epub 2020 Aug 6. J Chem Theory Comput. 2020. PMID: 32635739

6

Pressure-induced superconductivity in Ba0.5Sr0.5Fe2As2.

Tsoi GM, Malone W, Uhoya W, Mitchell JE, Vohra YK, Wenger LE, Sefat AS, Weir ST. Tsoi GM, et al. Among authors: malone w. J Phys Condens Matter. 2012 Dec 12;24(49):495702. doi: 10.1088/0953-8984/24/49/495702. Epub 2012 Nov 12. J Phys Condens Matter. 2012. PMID: 23148047

7

Photoexcitation dynamics in perylene diimide dimers.

Mukazhanova A, Malone W, Negrin-Yuvero H, Fernandez-Alberti S, Tretiak S, Sharifzadeh S. Mukazhanova A, et al. Among authors: malone w. J Chem Phys. 2020 Dec 28;153(24):244117. doi: 10.1063/5.0031485. J Chem Phys. 2020. PMID: 33380092

8

Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch.

Zhou G, Nebgen B, Lubbers N, Malone W, Niklasson AMN, Tretiak S. Zhou G, et al. Among authors: malone w. J Chem Theory Comput. 2020 Aug 11;16(8):4951-4962. doi: 10.1021/acs.jctc.0c00243. Epub 2020 Jul 30. J Chem Theory Comput. 2020. PMID: 32609513

9

NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations.

Freixas VM, Malone W, Li X, Song H, Negrin-Yuvero H, Pérez-Castillo R, White A, Gibson TR, Makhov DV, Shalashilin DV, Zhang Y, Fedik N, Kulichenko M, Messerly R, Mohanam LN, Sharifzadeh S, Bastida A, Mukamel S, Fernandez-Alberti S, Tretiak S. Freixas VM, et al. Among authors: malone w. J Chem Theory Comput. 2023 Aug 22;19(16):5356-5368. doi: 10.1021/acs.jctc.3c00583. Epub 2023 Jul 28. J Chem Theory Comput. 2023. PMID: 37506288

10

Commentary: The Signal and the Noise-questioning the benefits of puberty blockers for youth with gender dysphoria-a commentary on Rew et al. (2021).

Clayton A, Malone WJ, Clarke P, Mason J, D'Angelo R. Clayton A, et al. Among authors: malone wj. Child Adolesc Ment Health. 2022 Sep;27(3):259-262. doi: 10.1111/camh.12533. Epub 2021 Dec 22. Child Adolesc Ment Health. 2022. PMID: 34936180

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