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Recent Publications
- Kazi, Sujay (New York University) ; Cerezo de la Roca, Marco Vinicio Sebastian (CCS-3: INFORMATION SCIENCES) (cerezo@lanl.gov) ; Larocca, Martin (T-4: PHYS OF CONDENSED MATTER & COMPLEX SYS) (larocca@lanl.gov) , et al. Lie algebras for quantum approximate optimization algorithm ansatze. PRX Quantum 2024
- Cerezo de la Roca, Marco Vinicio Sebastian (CCS-3: INFORMATION SCIENCES) (cerezo@lanl.gov) ; West, Maxwell Terrence (T-4: PHYS OF CONDENSED MATTER) ; Mele, Antonio (T-4: PHYS OF CONDENSED MATTER) ; Larocca, Martin (T-4: PHYS OF CONDENSED MATTER) (larocca@lanl.gov). Random ensembles of symplectic and unitary states are indistinguishable. Quantum 2024 10.48550/arXiv.2409.16500
- Clark, Michael Robert; Shah, Syed Alamdar Hussain; Piryatinski, Andrei; Sukharev, Maxim. Harnessing Complexity: Nonlinear Optical Phenomena in L-Shapes, Nanocrescents, and Split-Ring Resonators. The Journal of Chemical Physics 2024 10.1063/5.0220079
- Davis, Megan Christina; de Melo Kort-Kamp, Wilton Junior; Holby, Edward F.; Zelenay, Piotr, et al. Computational Screening of Transition Metal-Nitrogen-Carbon Materials as Electrocatalysts for CO2 Reduction. Electrochimica Acta 2024
- Chen, Renai; Craven, Galen. The effect of temperature oscillations on
energy storage rectification in harmonic
systems. Journal of Physics: Condensed Matter 2024 10.1088/1361-648X/ad5d40
- Cerezo de la Roca, Marco Vinicio Sebastian ; Larocca, Martin; Sornborger, Andrew Tyler; Barthe, Alice Marie, et al. Gate-based quantum simulation of Gaussian bosonic circuits on exponentially many modes. Physical Review Letters 2024 10.48550/arXiv.2407.06290
- Chen, Renai; Gibson, Tammie; Craven, Galen. Molecular heat transport across a time-periodic temperature
gradient. The Journal of Chemical Physics 2024 10.1063/5.0204819
- Suzuki, Fumika; Shah, Syed Alamdar Hussain; Dalvit, Diego Alejandro Roberto; Arndt, Markus. Requirements for probing chiral Casimir-Polder forces in a molecular Talbot-Lau interferometer. Physical Review Research 2024 10.1103/PhysRevResearch.6.023145
- Stanek, L. J.; Kononov, A. ; Hansen, S. B.; Haines, Brian Michael, et al. Review of the Second Charged-Particle Transport Coefficient Code Comparison Workshop. Physics of Plasmas 2024 10.1063/5.0198155
- Cerezo de la Roca, Marco Vinicio Sebastian (CCS-3: INFORMATION SCIENCES) (cerezo@lanl.gov) ; Larocca, Martin (T-4: PHYS OF CONDENSED MATTER & COMPLEX SYS) (larocca@lanl.gov) ; Thanasilp, Supanut (École Polytechnique Fédérale de Lausanne) ; Wang, Samson (California Institute of Technology) , et al. A Review of Barren Plateaus in Variational Quantum Computing. Nature Review Physics 2024
- White, Alexander James; Craven, Galen Thomas; Sharma, Vidushi; Collins, Lee A.. Optical and Transport Properties of Plasma Mixtures from Ab Initio Molecular Dynamics. Physics of Plasmas 2024 10.1063/5.0198003
- Forde, Aaron Arthur (T-1: PHYSICS AND CHEMISTRY OF MATERIALS) (aforde@lanl.gov) ; Maity, Sayan (Constructor University) ; Freixas, Victor M. (National University of Quilmes) ; Fernandez-Alberti, Sebastian (National University of Quilmes) , et al. Stabilization of Charge-Transfer Excited States in Biological Systems: A Computational Focus on the Special Pair in Photosystem II Reaction Centers. Journal of Physical Chemistry Letters 2024 10.1021/acs.jpclett.4c00362
- Davis, Megan Christina (T-1: PHYSICS AND CHEMISTRY OF MATERIALS) (megand@lanl.gov) ; de Melo Kort-Kamp, Wilton Junior (T-4: PHYS OF CONDENSED MATTER & COMPLEX SYS) (kortkamp@lanl.gov) ; Gonzales, Ivana (T-1: PHYSICS AND CHEMISTRY OF MATERIALS) (ivana@lanl.gov) ; Holby, Edward F. (T-4: PHYS OF CONDENSED MATTER & COMPLEX SYS) (holby@lanl.gov). Design of Amine-Functionalized Materials for Direct Air Capture Using Integrated High-Throughput Calculations and Machine Learning. Journal of the American Chemical Society 2024
- Watrous, Alexandria G. (University of Mississippi) ; Davis, Megan Christina (T-1: PHYSICS AND CHEMISTRY OF MATERIALS) (megand@lanl.gov) ; Fortenberry, Ryan C. (University of Mississippi)
. Performance of EOM-CCSD(T)(a)∗-Based Quartic Force Fields in Computing Fundamental, Anharmonic Vibrational Frequencies of Molecular Electronically Excited States with Application to the ˜A 1A2 State of :CCH2 (Vinylidene). Journal of Physical Chemistry A 2024
- Forde, Aaron Arthur (T-1: PHYSICS AND CHEMISTRY OF MATERIALS) (aforde@lanl.gov) ; Thomas, Salim (North Dakota State University) ; Peterson, Reed (North Dakota State University) ; Kilin, Dmitri S. (North Dakota State University) , et al. Impurity Induced Confinement Effects in Size-Separated Mn-Doped CsPbCl3 Nanocrystals. Physical Review Materials 2024
- Lane, Harry (University of St Andrews) ; Zhang, Hao (T-4: PHYS OF CONDENSED MATTER & COMPLEX SYS) (zhang_h@lanl.gov) ; Dahlbom, David (Oak Ridge National Laboratory) ; Quinn, Sam (Georgia Institute of Technology) , et al. Kernel Polynomial Method for Linear Spin Wave Theory. SciPost Physics 2024
- Jin, Peng; Zhang, Xitong; Chen, Yinpeng; Huang, Sharon Xiaolei, et al. Unsupervised Learning of Full-Waveform Inversion: Connecting CNN and Partial Differential Equation in a Loop. arXiv:2110.07584 [physics] 2022 http://arxiv.org/abs/2110.07584
- Ge, Yunhui; Wych, David C.; Samways, Marley L.; Wall, Michael E., et al. Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques. Journal of Chemical Theory and Computation 2022 10.1021/acs.jctc.1c00590
- Castro, Lauren A.; Leitner, Thomas; Romero-Severson, Ethan. Recombination smooths the time-signal disrupted by latency in within-host HIV phylogenies. 2022 https://www.biorxiv.org/content/10.1101/2022.02.22.481498v1
- Patel, Lara A.; Waybright, Timothy J.; Stephen, Andrew G.; Neale, Chris. GAP positions catalytic h-Ras residue Q61 for GTP hydrolysis in MD simulations. Biophysical Journal 2022 10.1016/j.bpj.2021.11.1149
- Ge, Yunhui; Wych, David C.; Samways, Marley L.; Wall, Michael E., et al. Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques. 2022 https://www.biorxiv.org/content/10.1101/2021.06.14.448350v3
- Feng, Shihang; Zhang, Xitong; Wohlberg, Brendt; Symons, Neill P., et al. Connect the Dots: In Situ 4-D Seismic Monitoring of CO 2 Storage With Spatio-Temporal CNNs. IEEE Transactions on Geoscience and Remote Sensing 2022 10.1109/TGRS.2021.3116618
- Scott, Cory Braker. Differentiable IFS Fractals. 2022 10.48550/ARXIV.2203.01231
- Zhao, Fangzhu; Berndsen, Zachary T.; Pedreño-Lopez, Nuria; Burns, Alison, et al. Molecular insights into antibody-mediated protection against the prototypic simian immunodeficiency virus. 2021 https://www.biorxiv.org/content/10.1101/2021.12.22.473937v1
- Ramsey, Marilyn Leann; Adams, Claire Leeanne; Archer, Emma Marie; Arzola Roig, Angelic Marie, et al. 2021 Virtual Theoretical Division Lightning Talk Series. 2021 https://www.osti.gov/biblio/1836977/
- Ramsey, Marilyn Leann; Adams, Claire Leeanne; Archer, Emma Marie; Arzola Roig, Angelic Marie, et al. 2021 Virtual Theoretical Division Lightning Talk Series. 2021 https://www.osti.gov/biblio/1836977/
- Sridhar, L. N.; Kazi, Saif. Multiobjective non linear model predictive control of transesterification and lipid oil production. Biofuels 2021 10.1080/17597269.2021.2008201
- Cramer, Estee Y.; Ray, Evan L.; Lopez, Velma K.; Bracher, Johannes, et al. Evaluation of individual and ensemble probabilistic forecasts of COVID-19 mortality in the US. 2021 https://www.medrxiv.org/content/10.1101/2021.02.03.21250974v3
- Gorris, Morgan E.; Shelley, Courtney D.; Del Valle, Sara Y.; Manore, Carrie A.. A time-varying vulnerability index for COVID-19 in New Mexico, USA using generalized propensity scores. Health Policy OPEN 2021 10.1016/j.hpopen.2021.100052
- Bracher, J.; Wolffram, D.; Deuschel, J.; Görgen, K., et al. A pre-registered short-term forecasting study of COVID-19 in Germany and Poland during the second wave. Nature Communications 2021 10.1038/s41467-021-25207-0
- Zhang, Jiaxu; Weijer, Wilbert; Steele, Michael; Cheng, Wei, et al. Labrador Sea freshening linked to Beaufort Gyre freshwater release. Nature Communications 2021 10.1038/s41467-021-21470-3
- Kannan, Rohit; Luedtke, James R.. A stochastic approximation method for approximating the efficient frontier of chance-constrained nonlinear programs. Mathematical Programming Computation 2021 10.1007/s12532-020-00199-y
- Martinez, Kaitlyn; Manore, Carrie; Del Valle, Sara; Fairchild, Geoffrey, et al. Data Fusion and Disease Forecasting for Dengue in Brazil. 2021 https://www.osti.gov/servlets/purl/1832339/
- Martinez, Kaitlyn Michelle; Manore, Carrie Anna; Del Valle, Sara Y.; Fairchild, Geoffrey, et al. Data Fusion and Disease Forecasting for Dengue in Brazil. 2021 https://www.osti.gov/biblio/1832339/
- Chakraborty, Srirupa; Das, Payel; Vempaty, Aditya. Interactive feedback and assessment experience. 2021 https://patents.google.com/patent/US11164088B2/en
- Mahmood Zain; De Mel Ishanki; Kazi Saif R.; Isafiade Adeniyi Jide, et al. An Optimisation Algorithm for Detailed Shell-and-Tube Heat Exchanger Designs for Multi-Period Operation. Chemical Engineering Transactions 2021 10.3303/CET2188042
- Subramanian, Avinash; Kannan, Rohit; Holtorf, Flemming; Ii, Thomas A. Adams, et al. Optimization under uncertainty of a hybrid waste tire and natural gas feedstock flexible polygeneration system using a decomposition algorithm. 2021 https://psecommunity.org/lapse
- Castro, Lauren A; Bracher, Johannes; Deuschel, Jannik; Görgen, Konstantin, et al. KITmetricslab/covid19-forecast-hub-de: State of the repository used for the first version of "National and subnational short-term forecasting of COVID-19 in Germany and Poland, early 2021". 2021 https://zenodo.org/record/5608390
- Fox, Zachary R.; Barkai, Eli; Krapf, Diego. Aging power spectrum of membrane protein transport and other subordinated random walks. Nature Communications 2021 10.1038/s41467-021-26465-8
- Gorris, Morgan E.; Bartlow, Andrew W.; Temple, Seth D.; Romero-Alvarez, Daniel, et al. Updated distribution maps of predominant Culex mosquitoes across the Americas. Parasites & Vectors 2021 10.1186/s13071-021-05051-3
- Li, Wenting; Deka, Deepjyoti. Physics Based GNNs for Locating Faults in Power Grids. arXiv:2107.02275 [cs, eess] 2021 http://arxiv.org/abs/2107.02275
- Li, Wenting; Deka, Deepjyoti. Physics Based GNNs for Locating Faults in Power Grids. arXiv:2107.02275 [cs, eess] 2021 http://arxiv.org/abs/2107.02275
- Castro, Lauren; Fairchild, Geoffrey; Michaud, Isaac; Osthus, Dave. COFFEE: COVID-19 Forecasts using Fast Evaluations and Estimation. arXiv:2110.01546 [stat] 2021 http://arxiv.org/abs/2110.01546
- Jashnsaz, Hossein; Fox, Zachary R.; Munsky, Brian; Neuert, Gregor. Building predictive signaling models by perturbing yeast cells with time-varying stimulations resulting in distinct signaling responses. STAR Protocols 2021 10.1016/j.xpro.2021.100660
- Keyel, Alexander C.; Gorris, Morgan E.; Rochlin, Ilia; Uelmen, Johnny A., et al. A proposed framework for the development and qualitative evaluation of West Nile virus models and their application to local public health decision-making. PLOS Neglected Tropical Diseases 2021 10.1371/journal.pntd.0009653
- Mangan, Spencer M.; Zhou, Guoqing; Chu, Weibin; Prezhdo, Oleg V.. Dependence between Structural and Electronic Properties of CsPbI3: Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics. The Journal of Physical Chemistry Letters 2021 10.1021/acs.jpclett.1c02361
- Manrique, P. D.; Chakraborty, S.; Nguyen, K.; Mansbach, R., et al. Network analysis outlines strengths and weaknesses of emerging SARS-CoV-2 Spike variants. 2021 https://www.biorxiv.org/content/10.1101/2021.09.03.458946v1
- Carey, Adrienne; Gorris, Morgan E.; Chiller, Tom; Jackson, Brendan, et al. Epidemiology, Clinical Features, and Outcomes of Coccidioidomycosis, Utah, 2006–2015. Emerging Infectious Diseases 2021 10.3201/eid2709.210751
- Yang, Yuxin; Zhang, Xitong; Guan, Qiang; Lin, Youzuo. Enhancing data-driven seismic inversion using physics-guided spatiotemporal data augmentation. First International Meeting for Applied Geoscience & Energy Expanded Abstracts 2021 https://library.seg.org/doi/10.1190/segam2021-3583172.1
- Feng, Shihang; Zhang, Xitong; Wohlberg, Brendt; Symons, Neill, et al. Monitoring and forecasting CO2 storage in the Sleipner area with spatio-temporal CNNs. First International Meeting for Applied Geoscience & Energy Expanded Abstracts 2021 https://library.seg.org/doi/10.1190/segam2021-3583695.1
- Gorris, Morgan E.; Caballero Van Dyke, Marley C.; Carey, Adrienne; Hamm, Paris S., et al. A Review of Coccidioides Research, Outstanding Questions in the Field, and Contributions by Women Scientists. Current Clinical Microbiology Reports 2021 10.1007/s40588-021-00173-9
- Bracher, J.; Wolffram, D.; Deuschel, J.; Görgen, K., et al. A pre-registered short-term forecasting study of COVID-19 in Germany and Poland during the second wave. Nature Communications 2021 10.1038/s41467-021-25207-0
- Fischer, Will; Giorgi, Elena E.; Chakraborty, Srirupa; Nguyen, Kien, et al. HIV-1 and SARS-CoV-2: Patterns in the evolution of two pandemic pathogens. Cell Host & Microbe 2021 10.1016/j.chom.2021.05.012
- Chakraborty, Srirupa; Das, Payel; Vempaty, Aditya. Interactive learning experience. 2021 https://patents.google.com/patent/US11062616B2/en
- Chakraborty, Srirupa. Development of Martini 2.2 parameters for N-glycans: a case study of the HIV-1 Env glycoprotein dynamics. 2021 10.1093/glycob/cwab017
- Kim, Hyojung; Mathew, Nithin; Luscher, Darby J.; Hunter, Abigail. Phase field dislocation dynamics (PFDD) modeling of non-Schmid behavior in BCC metals informed by atomistic simulations. Journal of the Mechanics and Physics of Solids 2021 10.1016/j.jmps.2021.104460
- Scott, Cory Braker; Mjolsness, Eric; Oyen, Diane; Kodera, Chie, et al. Diff2Dist: Learning Spectrally Distinct Edge Functions, with Applications to Cell Morphology Analysis. arXiv:2106.15716 [cs, math] 2021 http://arxiv.org/abs/2106.15716
- Zubatiuk, Tetiana; Nebgen, Benjamin; Lubbers, Nicholas; Smith, Justin S., et al. Machine learned Hückel theory: Interfacing physics and deep neural networks. The Journal of Chemical Physics 2021 10.1063/5.0052857
- Yang, Haoxiang; Sürer, Özge; Duque, Daniel; Morton, David P., et al. Design of COVID-19 staged alert systems to ensure healthcare capacity with minimal closures. Nature Communications 2021 10.1038/s41467-021-23989-x
- Castro, Lauren A; Shelley, Courtney D; Osthus, Dave; Michaud, Isaac, et al. How New Mexico Leveraged a COVID-19 Case Forecasting Model to Preemptively Address the Health Care Needs of the State: Quantitative Analysis. JMIR Public Health and Surveillance 2021 10.2196/27888
- Fuchs, Alexander; Heider, Yousef; Wang, Kun; Sun, WaiChing, et al. DNN2: A hyper-parameter reinforcement learning game for self-design of neural network based elasto-plastic constitutive descriptions. Computers & Structures 2021 10.1016/j.compstruc.2021.106505
- Li, Wenting; Deka, Deepjyoti. Physics-Informed Learning for High Impedance Faults Detection. 2021 IEEE Madrid PowerTech 2021 10.1109/PowerTech46648.2021.9494807
- Castro, Lauren A.; Generous, Nicholas; Luo, Wei; Piontti, Ana Pastore y, et al. Using heterogeneous data to identify signatures of dengue outbreaks at fine spatio-temporal scales across Brazil. PLOS Neglected Tropical Diseases 2021 10.1371/journal.pntd.0009392
- Carreño, Ignacio Losada; Scaglione, Anna; Giacomoni, Anthony; Sundar, Kaarthik, et al. Using Transient Pipeline Simulation to Evaluate Electric Power Generation Reliability. 2021 https://onepetro.org/PSIGAM/proceedings/PSIG21/All-PSIG21/PSIG-2119/463591
- Gorris, Morgan E.; Anenberg, Susan C.; Goldberg, Daniel L.; Kerr, Gaige Hunter, et al. Shaping the Future of Science: COVID‐19 Highlighting the Importance of GeoHealth. GeoHealth 2021 10.1029/2021GH000412
- Nguyen, Kien; Chakraborty, Srirupa; Mansbach, Rachael A.; Korber, Bette, et al. Exploring the Role of Glycans in the Interaction of SARS-CoV-2 RBD and Human Receptor ACE2. Viruses 2021 10.3390/v13050927
- Li, Wenting; Yi, Ming; Wang, Meng; Wang, Yishen, et al. Real-Time Energy Disaggregation at Substations With Behind-the-Meter Solar Generation. IEEE Transactions on Power Systems 2021 10.1109/TPWRS.2020.3035639
- Lim, Hyun; Korobkin, Oleg; Miller, Jonah; Wollaeger, Ryan. Studying Expansion of Ejecta from Binary Neutron Star Mergers*. Bulletin of the American Physical Society 2021 https://meetings.aps.org/Meeting/APR21/Session/SP01.22
- Mansbach, Rachael A.; Chakraborty, Srirupa; Nguyen, Kien; Montefiori, David C., et al. The SARS-CoV-2 Spike variant D614G favors an open conformational state. Science Advances 2021 10.1126/sciadv.abf3671
- Rohs, Patricia D. A.; Qiu, Jeanna M.; Torres, Grasiela; Smith, Mandy D., et al. Identification of Potential Regulatory Domains within the MreC and MreD Components of the Cell Elongation Machinery. Journal of Bacteriology 2021 10.1128/JB.00493-20
- Malla, Rajesh K.; Chernyak, Vladimir Y.; Sinitsyn, Nikolai A.. Nonadiabatic transitions in Landau-Zener grids: integrability and semiclassical theory. Physical Review B 2021 10.1103/PhysRevB.103.144301
- Somasundaram, R.; Drischler, C.; Tews, I.; Margueron, J.. Constraints on the nuclear symmetry energy from asymmetric-matter calculations with chiral N N and 3 N interactions. Physical Review C 2021 10.1103/PhysRevC.103.045803
- Sone, Akira; Deffner, Sebastian. Jarzynski Equality for Conditional Stochastic Work. Journal of Statistical Physics 2021 https://doi.org/10.1007/s10955-021-02720-6
- Korobkin, Oleg; Wollaeger, Ryan T.; Fryer, Christopher L.; Hungerford, Aimee L., et al. Axisymmetric Radiative Transfer Models of Kilonovae. The Astrophysical Journal 2021 10.3847/1538-4357/abe1b5
- Hacker, Gregory M; Jackson, Bryan T; Niemela, Michael; Andrews, Elizabeth S, et al. A Comparison of Questing Substrates and Environmental Factors That Influence Nymphal Ixodes pacificus (Acari: Ixodidae) Abundance and Seasonality in the Sierra Nevada Foothills of California.. Journal of medical entomology 2021 10.1093/jme/tjab037
- Kurtakoti, Prajvala; Veneziani, Milena; Stössel, Achim; Weijer, Wilbert, et al. On the Generation of Weddell Sea Polynyas in a High-Resolution Earth System Model. Journal of Climate 2021 10.1175/JCLI-D-20-0229.1
- Migliori, Amy D.; Patel, Lara A.; Neale, Chris. The RIT1 C-terminus associates with lipid bilayers via charge complementarity. Computational Biology and Chemistry 2021 10.1016/j.compbiolchem.2021.107437
- Ushijima-Mwesigwa, Hayato; Hyman, Jeffrey D.; Hagberg, Aric; Safro, Ilya, et al. Multilevel Graph Partitioning for Three-Dimensional Discrete Fracture Network Flow Simulations. arXiv:1902.08029 [physics] 2021 http://arxiv.org/abs/1902.08029
- Sone, Akira; Deffner, Sebastian. Quantum and classical ergotropy from relative entropies. arXiv 2021 https://arxiv.org/abs/2103.10850
- Cerezo, M.; Sone, Akira; Volkoff, Tyler; Cincio, Lukasz, et al. Cost function dependent barren plateaus in shallow parametrized quantum circuits. Nature Communications 2021 10.1038/s41467-021-21728-w
- Yan, Bin; Touil, Akram; Girolami, Davide; Deffner, Sebastian, et al. Quantum Darwinism and stability of the pointer states. Bulletin of the American Physical Society 2021 https://meetings.aps.org/Meeting/MAR21/Session/V33.13
- Jadrich, Ryan B.; Ticknor, Christopher; Leiding, Jeffery A.. First principles reactive simulation for equation of state prediction. arXiv:2103.09849 [cond-mat, physics:physics] 2021 http://arxiv.org/abs/2103.09849
- Olsson, Kevin S.; Choe, Jeongheon; Rodriguez-Vega, Martin; Khalsa, Guru, et al. Spin-Phonon Interaction in Yttrium Iron Garnet. arXiv:2103.09038 [cond-mat] 2021 http://arxiv.org/abs/2103.09038
- Malla, Rajesh K.; Kort-Kamp, Wilton J. M.. Nonlinear dynamics of topological Dirac fermions in 2D spin-orbit coupled materials. arXiv:2103.07632 [cond-mat] 2021 http://arxiv.org/abs/2103.07632
- Sherman, Thomas; Sole-Mari, Guillem; Hyman, Jeffrey; Sweeney, Matthew R., et al. Characterizing Reactive Transport Behavior in a Three-Dimensional Discrete Fracture Network. Transport in Porous Media 2021 10.1007/s11242-021-01568-4
- Fox, Zachary R; Fletcher, Steven; Fraisse, Achille; Aditya, Chetan, et al. MicroMator: Open and Flexible Software for Reactive Microscopy. 2021 http://biorxiv.org/lookup/doi/10.1101/2021.03.12.435206
- Bryant, Eric C.; Sun, WaiChing. Phase field modeling of frictional slip with slip weakening/strengthening under non-isothermal conditions. Computer Methods in Applied Mechanics and Engineering 2021 10.1016/j.cma.2020.113557
- Sifain, Andrew; Lystrom, Levi; Messerly, Richard A; Smith, Justin, et al. Predicting Phosphorescence Energies and Inferring Wavefunction Localization with Machine Learning. ChemRxiv 2021 https://chemrxiv.org/ndownloader/files/26594261
- Smith, Justin S; Nebgen, Benjamin; Mathew, Nithin; Chen, Jie, et al. Automated discovery of a robust interatomic potential for aluminum. Nature Communications 2021 https://www.nature.com/articles/s41467-021-21376-0
- Weight, Braden M; Gifford, Brendan J; Tretiak, Sergei; Kilina, Svetlana. Interplay between Electrostatic Properties of Molecular Adducts and Their Positions at Carbon Nanotubes. The Journal of Physical Chemistry C 2021 https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c10157
- Yan, Bin; Chernyak, Vladimir Y.; Zurek, Wojciech H.; Sinitsyn, Nikolai A.. Nonadiabatic Phase Transition with Broken Chiral Symmetry. 2021 https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.126.070602
- Alberse, John Robert; Biewer, Adam Edward; Campbell, Scott Erle; Chalfin, Harry Steven, et al. Final Reports of the 2019 Los Alamos National Laboratory Computational Physics Student Summer Workshop. 2021 https://www.osti.gov/biblio/1766959
- Sadler, James D.; Walsh, Christopher A.; Li, Hui. Symmetric Set of Transport Coefficients for Collisional Magnetized Plasma. Physical Review Letters 2021 10.1103/PhysRevLett.126.075001
- Patel, Lara A.; Yoon, Tae Jun; Currier, Robert P.; Maerzke, Katie A.. NaCl aggregation in water at elevated temperatures and pressures: Comparison of classical force fields. The Journal of Chemical Physics 2021 10.1063/5.0030962
- Magedov, Sergey; Koh, Christopher; Malone, Walter; Lubbers, Nicholas, et al. Bond order predictions using deep neural networks. Journal of Applied Physics 2021 10.1063/5.0016011
- Al-Mamun, Mohammad; Steiner, Andrew W.; Nättilä, Joonas; Lange, Jacob, et al. Combining Electromagnetic and Gravitational-Wave Constraints on Neutron-Star Masses and Radii. Physical Review Letters 2021 10.1103/PhysRevLett.126.061101
- Wang, Yinan; Oyen, Diane; Guo, Weihong (Grace); Mehta, Anishi, et al. StressNet - Deep learning to predict stress with fracture propagation in brittle materials. npj Materials Degradation 2021 10.1038/s41529-021-00151-y
- Caravelli, Francesco; Sheldon, Forrest C.; Traversa, Fabio L.. Global minimization via classical tunneling assisted by collective force field formation. arXiv:2102.03385 [cond-mat, physics:nlin, physics:physics] 2021 http://arxiv.org/abs/2102.03385
- Tews, Ingo; Pang, Peter T. H.; Dietrich, Tim; Coughlin, Michael W., et al. On the Nature of GW190814 and Its Impact on the Understanding of Supranuclear Matter. The Astrophysical Journal 2021 10.3847/2041-8213/abdaae
- Kolade, Beauty A.; Miner, Jacob C.; Williams, Robert F.. Validating Experimental Results of Cardiac Glycosides and Monoterpene Indole Alkaloids using Cheminformatics. Biophysical Journal 2021 10.1016/j.bpj.2020.11.1706
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