Robust and effective ab initio molecular dynamics simulations on the GPU cloud infrastructure using the Schr\'odinger Materials Science Suite

Authors: Fonari, Alexandr, Agarwal, Garvit, Tiwari, Subodh C., Brock, Casey N., Gavartin, Jacob, Halls, Mathew D.

Source: Comput. Mater. Sci., 244, 113188 (2024)

Subject Terms: Condensed Matter - Materials Science

Access URL: http://arxiv.org/abs/2406.17510

Quantum chemical package Jaguar: A survey of recent developments and unique features.

Authors: Cao, Yixiang, Balduf, Ty, Beachy, Michael D., Bennett, M. Chandler, Bochevarov, Art D., Chien, Alan, Dub, Pavel A., Dyall, Kenneth G., Furness, James W., Halls, Mathew D., Hughes, Thomas F., Jacobson, Leif D., Kwak, H. Shaun, Levine, Daniel S., Mainz, Daniel T., Moore III, Kevin B., Svensson, Mats, Videla, Pablo E., Watson, Mark A., Friesner, Richard A.

Source: Journal of Chemical Physics; 8/7/2024, Vol. 161 Issue 5, p1-37, 37p

Subject Terms: VIBRATIONAL circular dichroism, VIBRATIONAL spectra, NUCLEAR magnetic resonance, MAGNETIC traps, USER interfaces, ORGANIC semiconductors

39.2: Invited Paper: First, Faster, Further: Competitive Advantage with Next‐Generation Materials Development

Authors: Winget, Paul, Kwak, H. Shaun, Dub, Pavel, Abroshan, Hadi, Giesen, Dave, Li, Jun, Cao, Yixiang, Mustard, Thomas J., Duan, Jianxin, Brown, Christopher T., Halls, Mathew D.

Source: Digest of technical papers. 54:254-257

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100194682025.0x000001&indx=1&recIds=ETOCvdc_100194682025.0x000001

33‐4: Supramolecules in Thin Films and OLED Efficiencies

Authors: Abroshan, Hadi, Winget, Paul, Kwak, Shaun, Brown, Christopher T., Halls, Mathew D.

Source: Digest of technical papers. 54(1):481-484

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100191675729.0x000001&indx=1&recIds=ETOCvdc_100191675729.0x000001

57‐1: Accelerating Next‐Generation Display Materials Development with a Smart Digital Chemistry Platform

Authors: Winget, Paul, Kwak, Shaun, Abroshan, Hadi, Dub, Pavel A., Giesen, Dave, Mustard, Thomas J., Cao, Yixiang, Brown, Christopher T., Halls, Mathew D.

Source: Digest of technical papers. 54(1):818-821

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100191677013.0x000001&indx=1&recIds=ETOCvdc_100191677013.0x000001

High-Throughput Screening of Hole Transport Materials for Quantum Dot Light-Emitting Diodes

Authors: Abroshan, Hadi, Kwak, H. Shaun, Chandrasekaran, Anand, Chew, Alex K., Fonari, Alexandr, Halls, Mathew D.

Source: Chemistry of materials. 35(13):5059-5070

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN633137709&indx=1&recIds=ETOCRN633137709

Exploring the Effects of Wetting and Free Fatty Acid Deposition on an Atomistic Hair Fiber Surface Model Incorporating Keratin-Associated Protein 5-1

Authors: Sanders, Jeffrey M., Coscia, Benjamin J., Fonari, Alexandr, Misra, Mayank, Mileo, Paulo G. M., Giesen, David J., Browning, Andrea R., Halls, Mathew D.

Source: Langmuir. 39(15):5263-5274

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632461882&indx=1&recIds=ETOCRN632461882

Shearing friction behaviour of synthetic polymers compared to a functionalized polysaccharide on biomimetic surfaces: models for the prediction of performance of eco-designed formulationsElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2cp05465e

Authors: Coscia, Benjamin J., Shelley, John C., Browning, Andrea R., Sanders, Jeffrey M., Chaudret, Robin, Rozot, Roger, Léonforte, Fabien, Halls, Mathew D., Luengo, Gustavo S.

Source: Physical chemistry chemical physics. 25(3):1768-1780

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100178280783.0x000001&indx=1&recIds=ETOCvdc_100178280783.0x000001

Physics-based molecular modeling of biosurfactants

Authors: Coscia, Benjamin J., Browning, Andrea R., Sanders, Jeffrey M., Halls, Mathew D.

Source: In Current Opinion in Colloid & Interface Science December 2023 68

Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral method.

Authors: Cao, Yixiang¹ (AUTHOR) Yixiang.Cao@Schrodinger.com, Halls, Mathew D.² (AUTHOR) Mat.Halls@Schrodinger.com, Friesner, Richard A.³ (AUTHOR) rich@chem.columbia.edu

Source: Journal of Chemical Physics. 2/28/2024, Vol. 160 Issue 8, p1-18. 18p.

Subject Terms: *FULLERENES

Atomic layer deposition of dopants for recoil implantation in finFET sidewalls

Authors: Seidel, Thomas E., Halls, Mathew D., Goldberg, Alexander, Elam, Jeffrey W., Mane, Anil, Current, Michael I.

Source: 2014 20th International Conference on Ion Implantation Technology (IIT) Ion Implantation Technology (IIT), 2014 20th International Conference on. :1-4 Jun, 2014

Relation: 2014 20th International Conference on Ion Implantation Technology (IIT)

P‐130: Organic Thin Films for OLED Applications: Simulating the Influence of Deposition Conditions and Substrate

Authors: Winget, Paul, Kwak, H. Shaun, Brown, Christopher T., Goldberg, Alexander, Browning, Andrea R., Halls, Mathew D.

Source: Digest of technical papers. 53(1):1499-1502

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100162951843.0x000001&indx=1&recIds=ETOCvdc_100162951843.0x000001

66‐3: Active Learning for the Design of Novel OLED Materials

Authors: Abroshan, Hadi, Chandrasekaran, Anand, Winget, Paul, An, Yuling, Kwak, Shaun, Brown, Christopher T., Morisato, Tsuguo, Halls, Mathew D.

Source: Digest of technical papers. 53(1):885-888

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100162929340.0x000001&indx=1&recIds=ETOCvdc_100162929340.0x000001

Organic radical emitters: nature of doublet excitons in emissive layers

Authors: Abroshan, Hadi, Winget, Paul, Kwak, H. Shaun, Brown, Christopher T., Halls, Mathew D.

Source: Physical chemistry chemical physics. 24(27):16891-16899

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100155425251.0x000001&indx=1&recIds=ETOCvdc_100155425251.0x000001

Leveraging high-throughput molecular simulations and machine learning for the design of chemical mixtures.

Authors: Chew, Alex K.¹, alex.chew@schrodinger.com, Afzal, Mohammad Atif Faiz², Kaplan, Zachary¹, Collins, Eric M.¹, Gattani, Suraj¹, Misra, Mayank¹, Chandrasekaran, Anand¹, Leswing, Karl¹, Halls, Mathew D.³

Source: NPJ Computational Materials; 3/17/2025, Vol. 11 Issue 1, p1-16, 16p

Characterizing moisture uptake and plasticization effects of water on amorphous amylose starch models using molecular dynamics methods

Authors: Sanders, Jeffrey M. ^*, Misra, Mayank, Mustard, Thomas J.L., Giesen, David J., Zhang, Teng, Shelley, John, Halls, Mathew D.

Source: In Carbohydrate Polymers 15 January 2021 252

Pseudospectral implementations of long‐range corrected density functional theory

Authors: Cao, Yixiang, Halls, Mathew D., Vadicherla, Tati Reddy, Friesner, Richard A.

Source: Journal of computational chemistry. 42(29):2089-2102

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100131474177.0x000001&indx=1&recIds=ETOCvdc_100131474177.0x000001

Estimation of electron and hole mobility of 50 homogeneous fullerene amorphous structures (C60, C58B2, C58N2 and C58NB) using a percolation corrected Marcus theory model

Authors: Goldberg, Alexander, Kwak, H. Shaun, Halls, Mathew D., Matsuzawa, Nobuyuki N., Sasago, Masaru, Arai, Hideyuki, Fujii, Eiji

Source: In Organic Electronics March 2020 78

Microplastics Outreach Program: A Systems-Thinking Approach To Teach High School Students about the Chemistry and Impacts of Plastics

Authors: Schiffer, Jamie M., Lyman, Johnnie, Byrd, Debra, Silverstein, Hercules, Halls, Mathew D.

Source: Journal of chemical education. 97(1):137-142

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN623061630&indx=1&recIds=ETOCRN623061630

Enantioselective Transfer Hydrogenation of α‑Methoxyimino-β-keto Esters.

Authors: Tharra, Prabhakara R., Švejkar, Jiří, Jadhav, Abhijeet S., Nečas, Marek, Dub, Pavel A., Halls, Mathew D., Švenda, Jakub

Source: Journal of Organic Chemistry; 9/20/2024, Vol. 89 Issue 18, p12902-12911, 10p