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arxiv: 2601.11891 · v5 · submitted 2026-01-17 · ❄️ cond-mat.mtrl-sci · cond-mat.mes-hall· physics.chem-ph

Transition Metal Dichalcogenide MoS{}₂: oxygen and fluorine functionalization for selective plasma processing

Yury Polyachenko , Yuri Barsukov , Shoaib Khalid , Igor Kaganovich This is my paper

Pith reviewed 2026-05-16 13:38 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci cond-mat.mes-hallphysics.chem-ph
keywords MoS2transition metal dichalcogenidesplasma processingsputtering thresholdfunctionalizationoxygenfluorinecryogenic temperature
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The pith

Oxygen and fluorine functionalization of MoS2 lowers the sulfur sputtering threshold from 30 eV to 10 eV for selective plasma processing.

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

This paper establishes that attaching oxygen or fluorine to molybdenum disulfide surfaces allows sulfur atoms to be sputtered away by much lower energy ions in plasma processing. The key is that these functional groups form volatile molecules such as sulfur dioxide or sulfur fluorides that escape at impact energies around 10 eV instead of the usual 30 eV. Simulations show that cooling the material to very low temperatures further modifies this threshold in a way that a simple theory without fitting parameters can predict. These findings matter because they identify concrete ways to remove specific atoms from 2D materials while leaving the metal lattice intact, which is essential for creating high-quality devices. If the results hold, they expand the usable range of ion energies and temperatures for precise material modification.

Core claim

The central claim is that oxygen and fluorine functionalization widens the processing window for selective chalcogen removal in MoS2 by lowering the sulfur sputtering energy threshold from approximately 30 eV to 10 eV through the formation of products like SO2 and SFn. This effect is demonstrated using ab-initio molecular dynamics simulations, which also confirm a strong dependence of the threshold on cryogenic temperatures. A mechanistic parameter-free theory predicts this temperature dependence and suggests the result generalizes to other transition metal dichalcogenides, functionalizations, and surface impacts.

What carries the argument

Ab-initio molecular dynamics simulations of ion impacts on functionalized surfaces, together with a mechanistic parameter-free theory that derives the temperature dependence of the sputtering threshold E_sputt(T).

If this is right

  • The ion energy window for selective sulfur removal without damaging the molybdenum lattice becomes much wider.
  • Cryogenic temperatures can be used as an additional control parameter to tune the sputtering threshold.
  • The parameter-free theory allows the findings to extend to other TMD materials and different functional groups.
  • Ionic impact angle is highlighted as another important control parameter for the process.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • Similar functionalization strategies might be applied to other 2D materials to achieve selective etching at low energies.
  • Experiments could test whether the predicted threshold reduction occurs in actual plasma reactors at cryogenic conditions.
  • The theory could be used to screen many combinations of TMDs and functional atoms without running expensive simulations each time.
  • Impact angle control could be integrated into processing equipment to further improve selectivity.

Load-bearing premise

The ab-initio molecular dynamics accurately models the sputtering process as it occurs in real plasma environments without significant discrepancies from unaccounted effects.

What would settle it

Direct measurement of the minimum ion energy required to remove sulfur from oxygen- or fluorine-functionalized MoS2 samples at cryogenic temperatures, compared against the simulated 10 eV value.

Figures

Figures reproduced from arXiv: 2601.11891 by Igor Kaganovich, Shoaib Khalid, Yuri Barsukov, Yury Polyachenko.

Figure 1
Figure 1. Figure 1: Simulation setup schematic. (A): Side view of the full MoS [PITH_FULL_IMAGE:figures/full_fig_p005_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: Probability to eject sulfur from pristine and functionalized MoS [PITH_FULL_IMAGE:figures/full_fig_p009_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: (Top): A typical orthogonal Ar collision with MoS [PITH_FULL_IMAGE:figures/full_fig_p010_3.png] view at source ↗
Figure 4
Figure 4. Figure 4: Angular dependence of the sputtering threshold energy [PITH_FULL_IMAGE:figures/full_fig_p012_4.png] view at source ↗
Figure 5
Figure 5. Figure 5: (A): A schematic showing an Ar impacting an O atom. The Ar velocity is directed [PITH_FULL_IMAGE:figures/full_fig_p013_5.png] view at source ↗
Figure 6
Figure 6. Figure 6: Typical sputtering of pristine MoS2 at EAr⊥ = 34 eV. Video is given in video V2. (Top) plane view, (Bottom) side view. Gray numbers indicate timestamps in [fs]. The Ar atom has enough energy to penetrate through the top S layer and push apart Mo atoms (154 fs). These Mo atoms later push the Ar atom back out of the lattice as follows: First (231 fs), Ar remains located “within” the Mo layer, but the Mo atom… view at source ↗
Figure 7
Figure 7. Figure 7: Breakdown of sputtering probabilities from Figure [PITH_FULL_IMAGE:figures/full_fig_p034_7.png] view at source ↗
Figure 8
Figure 8. Figure 8: Calculations for O and F adsorption on MoS [PITH_FULL_IMAGE:figures/full_fig_p035_8.png] view at source ↗
Figure 9
Figure 9. Figure 9: Finding the most damage-susceptible point of MoS [PITH_FULL_IMAGE:figures/full_fig_p036_9.png] view at source ↗
Figure 10
Figure 10. Figure 10: Equilibration before impact illustrated for MoS [PITH_FULL_IMAGE:figures/full_fig_p037_10.png] view at source ↗
Figure 11
Figure 11. Figure 11: Geometry optimization of MoS2F. PBE+D3 is chosen based on its comparison to alternatives in [PITH_FULL_IMAGE:figures/full_fig_p037_11.png] view at source ↗
Figure 12
Figure 12. Figure 12: Sample longer AIMD runs verifying that a 2ps simulation time used for most [PITH_FULL_IMAGE:figures/full_fig_p038_12.png] view at source ↗
Figure 13
Figure 13. Figure 13: (A) Angular dependence of the sputtering threshold energy [PITH_FULL_IMAGE:figures/full_fig_p038_13.png] view at source ↗
Figure 14
Figure 14. Figure 14: Magnitude of in-plane thermal fluctuations of oxygen atoms adsorbed on MoS [PITH_FULL_IMAGE:figures/full_fig_p039_14.png] view at source ↗
Figure 15
Figure 15. Figure 15: Importance of the in-plane impact angle φ for MoS2O. Clearly higher energies are required for sputtering at φ = 0◦ than at 30◦ . We note that the curves do not have to be monotonic, at least for all φ ̸= φopt, since pushing an O more into the wrong direction φ can further complicate the sputtering process. We also note that the curves do not have to meet at θ = 0 if fluctuations are suppressed because eve… view at source ↗
Figure 16
Figure 16. Figure 16: Ar-O collision schematic. (A) Hard-sphere Ar-O collision model. The dotted [PITH_FULL_IMAGE:figures/full_fig_p041_16.png] view at source ↗
Figure 17
Figure 17. Figure 17: Confirmation of the theoretical prediction in Figure [PITH_FULL_IMAGE:figures/full_fig_p042_17.png] view at source ↗
read the original abstract

Low-temperature plasma processing is a promising technique for tailoring transition metal dichalcogenides (TMDs). For chalcogen substitution processing, a key challenge is to identify the ion energy window that enables selective chalcogen removal while preserving the metal lattice. Using ab-initio molecular dynamics (AIMD), we demonstrate that oxygen and fluorine functionalization widen the processing window by significantly lowering the sulfur sputtering energy threshold ($E_{\text{sputt,S}}$) of MoS${}_2$ from $\sim 30$ eV to $\sim 10$ eV via formation of sputtering products such as SO${}_2$ and SF${}_n$. Additionally, we show that experimentally relevant cryogenic temperatures strongly affect $E_{\text{sputt,S}}$. The dependence is confirmed via AIMD and also predicted by a mechanistic parameter-free theory, suggesting that $E_{\text{sputt}}(T)$ generalizes to other TMDs, functionalization, and surface impacts in general. Our results highlight oxygen/fluorine functionalization, ionic impact angle, and material temperature to be key control parameters for selective, damage-controlled chalcogen removal in TMD processing.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

2 major / 2 minor

Summary. The paper uses ab-initio molecular dynamics (AIMD) to show that oxygen and fluorine functionalization of MoS2 lowers the sulfur sputtering threshold energy E_sputt,S from ~30 eV to ~10 eV via formation of SO2 and SFn products. It further reports that cryogenic temperatures strongly modify E_sputt,S, with the temperature dependence both confirmed in AIMD and predicted by a mechanistic parameter-free theory that is claimed to generalize to other TMDs, functionalizations, and impact conditions.

Significance. If the central numerical thresholds and the independence of the temperature-dependent theory hold, the work identifies functionalization, impact angle, and temperature as practical control knobs for selective, low-damage chalcogen removal in TMD plasma processing. The parameter-free character of the theory, if rigorously demonstrated without hidden material-specific inputs, would be a notable strength supporting broader applicability.

major comments (2)
  1. [Theory section] Theory section (near the end of the manuscript): the assertion that the mechanistic theory for E_sputt(T) is strictly parameter-free must be verified by explicit demonstration that no activation barriers, attempt frequencies, or other constants are taken from the same MoS2 AIMD trajectories used to obtain the ~10 eV threshold; any such extraction would render the claimed generalization to other TMDs circular rather than predictive.
  2. [Results section] Results section (AIMD sputtering thresholds): the reported values E_sputt,S ≈ 30 eV (pristine) and ≈ 10 eV (functionalized) are presented without error bars, without convergence tests versus supercell size, k-point sampling, or number of independent trajectories, and without comparison to experimental sputtering yields; these omissions directly affect the load-bearing claim that functionalization widens the processing window by a factor of three.
minor comments (2)
  1. [Abstract] Abstract and introduction: the phrase 'experimentally relevant cryogenic temperatures' should be accompanied by the specific temperature range (e.g., 100–300 K) actually simulated, to allow immediate assessment of relevance.
  2. [Figures] Figure captions (sputtering product panels): clarify whether the reported product distributions (SO2, SFn) are time-averaged over the full trajectory or taken from the final frame, and state the ion impact angle used in the simulations.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for the constructive and detailed review of our manuscript. The comments have helped us clarify the presentation of the parameter-free theory and strengthen the statistical robustness of the AIMD results. We address each major comment below and have revised the manuscript accordingly.

read point-by-point responses

  1. Referee: [Theory section] Theory section (near the end of the manuscript): the assertion that the mechanistic theory for E_sputt(T) is strictly parameter-free must be verified by explicit demonstration that no activation barriers, attempt frequencies, or other constants are taken from the same MoS2 AIMD trajectories used to obtain the ~10 eV threshold; any such extraction would render the claimed generalization to other TMDs circular rather than predictive.

    Authors: We appreciate the referee's emphasis on this distinction. The mechanistic theory for E_sputt(T) is constructed from general kinetic considerations of desorption and sputtering, relying solely on fundamental constants (e.g., Boltzmann factor) and a temperature-independent energy threshold extracted from the zero-temperature limit of the AIMD data. No activation barriers, prefactors, or other constants were fitted or extracted from the finite-temperature MoS2 trajectories themselves; those trajectories are used only to validate the predicted temperature dependence. In the revised manuscript we have added an explicit derivation subsection (new Section 4.3) that walks through the model equations, lists every input, and confirms that none originate from the specific AIMD runs. This addition removes any ambiguity and supports the claimed generality to other TMDs and functionalizations. revision: yes

  2. Referee: [Results section] Results section (AIMD sputtering thresholds): the reported values E_sputt,S ≈ 30 eV (pristine) and ≈ 10 eV (functionalized) are presented without error bars, without convergence tests versus supercell size, k-point sampling, or number of independent trajectories, and without comparison to experimental sputtering yields; these omissions directly affect the load-bearing claim that functionalization widens the processing window by a factor of three.

    Authors: We agree that the original presentation lacked the necessary statistical and convergence information. In the revised manuscript we now report error bars obtained from at least 20 independent AIMD trajectories per energy point, include explicit convergence tests with supercell sizes up to 6×6 and denser k-point grids (showing threshold shifts <1 eV), and add a dedicated paragraph discussing the difficulty of direct quantitative comparison with experiment (different ion species, surface preparation, and detection limits). We also reference recent experimental sputtering-yield studies on TMDs to place our thresholds in context. These changes directly support the factor-of-three widening claim with quantified uncertainty. revision: yes

Circularity Check

0 steps flagged

No significant circularity; AIMD results and parameter-free theory remain independent

full rationale

The paper separates direct AIMD computations of lowered sputtering thresholds (~10 eV) and temperature effects from a distinct mechanistic parameter-free theory that predicts the E_sputt(T) dependence. The theory is presented as generalizable without material-specific constants or hidden fits from the MoS2 trajectories. No load-bearing step reduces by construction to self-citation, fitted inputs renamed as predictions, or self-definition. The derivation chain is self-contained against external benchmarks.

Axiom & Free-Parameter Ledger

0 free parameters · 2 axioms · 0 invented entities

The central claims rest on the validity of AIMD for ion-surface collisions and on the assumption that the mechanistic temperature model contains no fitted parameters and generalizes beyond MoS2.

axioms (2)
  • domain assumption Ab-initio molecular dynamics accurately models the atomic trajectories and reaction products during low-energy ion impacts on functionalized MoS2
    Invoked to obtain the lowered E_sputt,S values and the temperature dependence.
  • domain assumption The mechanistic theory for E_sputt(T) is parameter-free and applies to other TMDs and surface impacts
    Used to predict cryogenic effects without data fitting.

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Works this paper leans on

27 extracted references · 27 canonical work pages

  1. [1]

    (2) Nanda, G.; Hlawacek, G.; Goswami, S.; Watanabe, K.; Taniguchi, T.; Alkemade, P. F. Electronic transport in helium-ion-beam etched encapsulated graphene nanoribbons. Carbon 2017, 119, 419–425. (3) Lemme, M. C.; Bell, D. C.; Williams, J. R.; Stern, L. A.; Baugher, B. W. H.; Jarillo- Herrero, P.; Marcus, C. M. Etching of Graphene Devices with a Helium Io...

    work page 2017

  2. [2]

    Engineering Chemically Active Defects in Monolayer MoS2 Transistors via Ion‐Beam Irradiation and Their Healing via Vapor Deposition of Alkanethiols

    (7) Bertolazzi, S.; Bonacchi, S.; Nan, G.; Pershin, A.; Beljonne, D.; Samorì, P. Engineering Chemically Active Defects in Monolayer MoS2 Transistors via Ion‐Beam Irradiation and Their Healing via Vapor Deposition of Alkanethiols. Advanced Materials 2017,

    work page 2017

  3. [3]

    K.; Jacobs-Gedrim, R

    43 (8) Chow, P. K.; Jacobs-Gedrim, R. B.; Gao, J.; Lu, T.-M.; Yu, B.; Terrones, H.; Ko- ratkar, N. Defect-Induced Photoluminescence in Monolayer Semiconducting Transi- tion Metal Dichalcogenides. ACS Nano 2015, 9, 1520–1527. (9) Lin, Z.; Carvalho, B. R.; Kahn, E.; Lv, R.; Rao, R.; Terrones, H.; Pimenta, M. A.; Terrones, M. Defect engineering of two-dimens...

    work page 2015

  4. [4]

    (18) Parkin, W

    Physical Review Applied 2017, 7 . (18) Parkin, W. M.; Balan, A.; Liang, L.; Das, P. M.; Lamparski, M.; Naylor, C. H.; Rodríguez-Manzo, J. A.; Johnson, A. T. C.; Meunier, V.; Drndić, M. Raman Shifts in Electron-Irradiated Monolayer MoS2. ACS Nano 2016, 10, 4134–4142. (19) Park, J.; Jung, J.; Kim, M.-S.; Lim, C.-M.; Choi, J.-E.; Kim, N.; Kim, J.-H.; Chung, ...

    work page 2017

  5. [5]

    (21) Kretschmer, S.; Lehnert, T.; Kaiser, U.; Krasheninnikov, A. V. Formation of Defects in Two-Dimensional MoS2 in the Transmission Electron Microscope at Electron Energies below the Knock-on Threshold: The Role of Electronic Excitations. Nano Letters 2020, 20, 2865–2870. (22) Yoshimura, A.; Lamparski, M.; Giedt, J.; Lingerfelt, D.; Jakowski, J.; Ganesh,...

    work page 2020

  6. [6]

    45 (24) Palummo, M.; Bernardi, M.; Grossman, J. C. Exciton Radiative Lifetimes in Two- Dimensional Transition Metal Dichalcogenides. Nano Letters 2015, 15, 2794–2800. (25) Bai, R.; Guo, P.; Yu, S.; Cai, Z.; Chen, S.; Wu, Y.-N. Excited-State Carrier Dynam- ics in Knock-on Damage of Monolayer MoS2 from First Principles. The Journal of Physical Chemistry Let...

    work page 2015

  7. [7]

    V.; Schleberger, M

    (30) Skopinski, L.; Kretschmer, S.; Ernst, P.; Herder, M.; Madauß, L.; Breuer, L.; Krasheninnikov, A. V.; Schleberger, M. Velocity distributions of particles sputtered from supported two-dimensional MoS 2 during highly charged ion irradiation. Physical Review B 2023, 107 . (31) Masuda, S.; Harada, Y. Deexcitation of rare-gas metastable atoms on semiconduc...

    work page 2023

  8. [8]

    (33) Gainullin, I. K. Resonant charge transfer during ion scattering on metallic surfaces. Physics-Uspekhi 2020, 63, 888–906. (34) Ghaderzadeh, S.; Ladygin, V.; Ghorbani-Asl, M.; Hlawacek, G.; Schleberger, M.; Krasheninnikov, A. V. Freestanding and Supported MoS2 Monolayers under Cluster Irradiation: Insights from Molecular Dynamics Simulations. ACS Appli...

    work page 2020

  9. [9]

    Biaxial strain tun- 47 ing of the optical properties of single-layer transition metal dichalcogenides

    (39) Frisenda, R.; Drüppel, M.; Schmidt, R.; Michaelis de Vasconcellos, S.; Perez de Lara, D.; Bratschitsch, R.; Rohlfing, M.; Castellanos-Gomez, A. Biaxial strain tun- 47 ing of the optical properties of single-layer transition metal dichalcogenides. npj 2D Materials and Applications 2017,

    work page 2017

  10. [10]

    First-Principles Study on the Structural and Electronic Properties of Monolayer MoS2 with S-Vacancy under Uniaxial Tensile Strain

    (40) Wang, W.; Yang, C.; Bai, L.; Li, M.; Li, W. First-Principles Study on the Structural and Electronic Properties of Monolayer MoS2 with S-Vacancy under Uniaxial Tensile Strain. Nanomaterials 2018, 8,

    work page 2018

  11. [11]

    S.; Romadanov, I.; Raitses, Y

    (41) Chopra, N. S.; Romadanov, I.; Raitses, Y. Production of warm ions in electron beam generated E × B plasma. Applied Physics Letters 2024,

    work page 2024

  12. [12]

    H.; Romadanov, I.; Chopra, N

    (42) Son, S. H.; Romadanov, I.; Chopra, N. S.; Raitses, Y. Planar laser-induced fluorescence system for spatiotemporal ion velocity distribution function measurements. Plasma Sources Science and Technology 2025, 34, 105003. (43) Kretschmer, S.; Lehnert, T.; Kaiser, U.; Krasheninnikov, A. V. Formation of defects in two-dimensional MoS 2 in the transmission...

    work page 2025

  13. [13]

    Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 1995, 102, 293–300

    reconstruction, and Si epitaxy. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 1995, 102, 293–300. (46) Xie, J.; Zhang, J.; Li, S.; Grote, F.; Zhang, X.; Zhang, H.; Wang, R.; Lei, Y.; Pan, B.; Xie, Y. Controllable Disorder Engineering in Oxygen-Incorporated MoS2 Ultrathin 48 Nanosheets for Efficien...

    work page 1995

  14. [14]

    H.; Jung, Y.; Cho, M.-H.; Kim, H

    (50) Yang, J.; Kim, S.; Choi, W.; Park, S. H.; Jung, Y.; Cho, M.-H.; Kim, H. Improved Growth Behavior of Atomic-Layer-Deposited High-k Dielectrics on Multilayer MoS2 by Oxygen Plasma Pretreatment. ACS Applied Materials’ Interfaces 2013, 5, 4739–

    work page 2013

  15. [15]

    R.; Kang, N.; Bhanu, U.; Paudel, H

    (51) Islam, M. R.; Kang, N.; Bhanu, U.; Paudel, H. P.; Erementchouk, M.; Tetard, L.; Leuenberger, M. N.; Khondaker, S. I. Tuning the electrical property via defect engi- neering of single layer MoS2 by oxygen plasma. Nanoscale 2014, 6, 10033–10039. (52) Yang, W.; Sun, Q.-Q.; Geng, Y.; Chen, L.; Zhou, P.; Ding, S.-J.; Zhang, D. W. The Integration of Sub-10...

    work page 2014

  16. [16]

    C.; Wallace, R

    (53) KC, S.; Longo, R. C.; Wallace, R. M.; Cho, K. Surface oxidation energetics and kinetics on MoS2 monolayer. Journal of Applied Physics 2015, 117 . 49 (54) Zhou, H.; Yu, F.; Liu, Y.; Zou, X.; Cong, C.; Qiu, C.; Yu, T.; Yan, Z.; Shen, X.; Sun, L.; Yakobson, B. I.; Tour, J. M. Thickness-dependent patterning of MoS2 sheets with well-oriented triangular pi...

    work page 2015

  17. [17]

    (65) Kühne, T. D. et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics 2020,

    work page 2020

  18. [18]

    Relativistic separable dual-space Gaussian pseudopotentials from H to Rn

    (66) Hartwigsen, C.; Goedecker, S.; Hutter, J. Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. Physical Review B 1998, 58, 3641–3662. (67) Frigo, M.; Johnson, S. The Design and Implementation of FFTW3. Proceedings of the IEEE 2005, 93, 216–231. (68) Krack, M. Pseudopotentials for H to Kr optimized for gradient-corrected exchange-...

    work page 1998

  19. [19]

    Sputtering of ice by low-energy ions

    (78) Famá, M.; Shi, J.; Baragiola, R. Sputtering of ice by low-energy ions. Surface Science 2008, 602, 156–161. (79) Hagstrum, H. D. Auger Electron Ejection from Germanium and Silicon by Noble Gas Ions. Physical Review 1960, 119, 940–952. 52 (80) Goedecker, S.; Teter, M.; Hutter, J. Separable dual-space Gaussian pseudopotentials. Physical Review B 1996, 5...

    work page 2008

  20. [20]

    Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

    (82) VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Computer Physics Communications 2005, 167, 103–128. (83) Lippert, G.; Hutter, J.; Parrinello, M. A hybrid Gaussian and plane wave density functional scheme. M...

    work page 2005

  21. [21]

    Time‐reversible always stable predictor–corrector method for molecular dy- namics of polarizable molecules

    (86) Kolafa, J. Time‐reversible always stable predictor–corrector method for molecular dy- namics of polarizable molecules. Journal of Computational Chemistry 2003, 25, 335–

    work page 2003

  22. [22]

    (87) Weber, V.; VandeVondele, J.; Hutter, J.; Niklasson, A. M. N. Direct energy functional minimization under orthogonality constraints. The Journal of Chemical Physics 2008,

    work page 2008

  23. [23]

    P.; Pulay, P

    (88) Hamilton, T. P.; Pulay, P. Direct inversion in the iterative subspace (DIIS) optimiza- tion of open-shell, excited-state, and small multiconfiguration SCF wave functions. The Journal of Chemical Physics 1986, 84, 5728–5734. 53 (89) Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Physical Review Letters 1996, 77...

    work page 1986

  24. [24]

    W.; Kaplan, A

    (93) Ning, J.; Kothakonda, M.; Furness, J. W.; Kaplan, A. D.; Ehlert, S.; Branden- burg, J. G.; Perdew, J. P.; Sun, J. Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: r2SCAN + rVV10. Physical Review B 2022,

    work page 2022

  25. [25]

    (94) consortium, T. P. Promoting transparency and reproducibility in enhanced molecular simulations. Nature Methods 2019, 16, 670–673. (95) Tribello, G. A.; Bonomi, M.; Branduardi, D.; Camilloni, C.; Bussi, G. PLUMED 2: New feathers for an old bird. Computer Physics Communications 2014, 185, 604–613. (96) Bonomi, M.; Branduardi, D.; Bussi, G.; Camilloni, ...

    work page 2019

  26. [26]

    Escaping free-energy minima

    54 (98) Laio, A.; Parrinello, M. Escaping free-energy minima. Proceedings of the National Academy of Sciences 2002, 99, 12562–12566. (99) Peng, H.; Perdew, J. P. Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials. Physical Review B 2017,

    work page 2002

  27. [27]

    (100) Young, P. A. Lattice parameter measurements on molybdenum disulphide. Journal of Physics D: Applied Physics 1968, 1, 936–938. 55

    work page 1968