Artículos de revistas sobre el tema "Atomic-level detailed simulations"
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Chrobak, Artur, Grzegorz Ziółkowski, Dariusz Chrobak y Grażyna Chełkowska. "From Atomic Level to Large-Scale Monte Carlo Magnetic Simulations". Materials 13, n.º 17 (21 de agosto de 2020): 3696. http://dx.doi.org/10.3390/ma13173696.
Texto completoBal, Kristof M. y Erik C. Neyts. "Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations". Chemical Science 7, n.º 8 (2016): 5280–86. http://dx.doi.org/10.1039/c6sc00498a.
Texto completoBottaro, Sandro y Kresten Lindorff-Larsen. "Biophysical experiments and biomolecular simulations: A perfect match?" Science 361, n.º 6400 (26 de julio de 2018): 355–60. http://dx.doi.org/10.1126/science.aat4010.
Texto completoMulholland, Adrian J. "Computational enzymology: modelling the mechanisms of biological catalysts". Biochemical Society Transactions 36, n.º 1 (22 de enero de 2008): 22–26. http://dx.doi.org/10.1042/bst0360022.
Texto completoDing, Jun, Mark Asta y Robert O. Ritchie. "On the question of fractal packing structure in metallic glasses". Proceedings of the National Academy of Sciences 114, n.º 32 (25 de julio de 2017): 8458–63. http://dx.doi.org/10.1073/pnas.1705723114.
Texto completoComitani, Federico, Claudio Melis y Carla Molteni. "Elucidating ligand binding and channel gating mechanisms in pentameric ligand-gated ion channels by atomistic simulations". Biochemical Society Transactions 43, n.º 2 (1 de abril de 2015): 151–56. http://dx.doi.org/10.1042/bst20140259.
Texto completoArtyukhov, Vasilii I., Yuanyue Liu y Boris I. Yakobson. "Equilibrium at the edge and atomistic mechanisms of graphene growth". Proceedings of the National Academy of Sciences 109, n.º 38 (4 de septiembre de 2012): 15136–40. http://dx.doi.org/10.1073/pnas.1207519109.
Texto completoHerasari, Dian, Rukman Hertadi, Fida M. Warganegara y Akhmaloka Akhmaloka. "Stability and Mobility of Lid Lipmnk in Acetonitrile by Molecular Dynamics Simulations Approach". Biosciences, Biotechnology Research Asia 15, n.º 2 (6 de junio de 2018): 295–99. http://dx.doi.org/10.13005/bbra/2632.
Texto completoCayrel, Roger y Matthias Steffen. "Effects of Photospheric Temperature Inhomogeneities on Lithium abundance Determinations (2D)". Symposium - International Astronomical Union 198 (2000): 437–47. http://dx.doi.org/10.1017/s0074180900167026.
Texto completoPujol-Navarro, Neret, Karina Kubiak-Ossowska, Valerie Ferro y Paul Mulheran. "Simulating Peptide Monolayer Formation: GnRH-I on Silica". International Journal of Molecular Sciences 22, n.º 11 (24 de mayo de 2021): 5523. http://dx.doi.org/10.3390/ijms22115523.
Texto completoColvin, Michael E., Jennifer C. Sasaki y Ngoc L. Tran. "Chemical Factors in the Action of Phosphoramidic Mustard Alkylating Anticancer Drugs: Roles for Computational Chemistry". Current Pharmaceutical Design 5, n.º 8 (agosto de 1999): 645–63. http://dx.doi.org/10.2174/1381612805666230110215849.
Texto completoTaddei, Mario, Marco Garavelli, Saeed Amirjalayer, Irene Conti y Artur Nenov. "Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy". Molecules 28, n.º 2 (13 de enero de 2023): 816. http://dx.doi.org/10.3390/molecules28020816.
Texto completoNolden, Markus, Agnes Scaramus, Rahim Nabbi, Frank Charlier y Klaus Fischer-Appelt. "Radiological characterization of a German pressurized water reactor based on a highly resolved method for activity analysis and dose rate calculation". Safety of Nuclear Waste Disposal 1 (10 de noviembre de 2021): 25–26. http://dx.doi.org/10.5194/sand-1-25-2021.
Texto completoSejdiu, Besian I. y D. Peter Tieleman. "ProLint: a web-based framework for the automated data analysis and visualization of lipid–protein interactions". Nucleic Acids Research 49, W1 (26 de mayo de 2021): W544—W550. http://dx.doi.org/10.1093/nar/gkab409.
Texto completoTang, Ming, Xiaocong Wang, Neha S. Gandhi, Bethany Lachele Foley, Kevin Burrage, Robert J. Woods y YuanTong Gu. "Effect of hydroxylysine-O-glycosylation on the structure of type I collagen molecule: A computational study". Glycobiology 30, n.º 10 (19 de marzo de 2020): 830–43. http://dx.doi.org/10.1093/glycob/cwaa026.
Texto completoKeten, Sinan y Markus J. Buehler. "Nanostructure and molecular mechanics of spider dragline silk protein assemblies". Journal of The Royal Society Interface 7, n.º 53 (2 de junio de 2010): 1709–21. http://dx.doi.org/10.1098/rsif.2010.0149.
Texto completoArnittali, Maria, Anastassia N. Rissanou, Maria Amprazi, Michael Kokkinidis y Vagelis Harmandaris. "Structure and Thermal Stability of wtRop and RM6 Proteins through All-Atom Molecular Dynamics Simulations and Experiments". International Journal of Molecular Sciences 22, n.º 11 (31 de mayo de 2021): 5931. http://dx.doi.org/10.3390/ijms22115931.
Texto completoKeskin y Alsoy Altinkaya. "A Review on Computational Modeling Tools for MOF-Based Mixed Matrix Membranes". Computation 7, n.º 3 (18 de julio de 2019): 36. http://dx.doi.org/10.3390/computation7030036.
Texto completoF. Garrido, Pablo, Martín Calvelo, Rebeca Garcia-Fandiño y Ángel Piñeiro. "Rings, Hexagons, Petals, and Dipolar Moment Sink-Sources: The Fanciful Behavior of Water around Cyclodextrin Complexes". Biomolecules 10, n.º 3 (10 de marzo de 2020): 431. http://dx.doi.org/10.3390/biom10030431.
Texto completoWang, Bin, Jinyang Xu, Chengliang Duan, Jinpeng Li, Jinsong Zeng, Jun Xu, Wenhua Gao y Kefu Chen. "Regulatory Mechanism of Opposite Charges on Chiral Self-Assembly of Cellulose Nanocrystals". Molecules 28, n.º 4 (15 de febrero de 2023): 1857. http://dx.doi.org/10.3390/molecules28041857.
Texto completoFilipovic, N., M. Kojic y A. Tsuda. "Modelling thrombosis using dissipative particle dynamics method". Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 366, n.º 1879 (julio de 2008): 3265–79. http://dx.doi.org/10.1098/rsta.2008.0097.
Texto completoBuchete, Nicolae-Viorel. "Unlocking the Atomic-Level Details of Amyloid Fibril Growth through Advanced Biomolecular Simulations". Biophysical Journal 103, n.º 7 (octubre de 2012): 1411–13. http://dx.doi.org/10.1016/j.bpj.2012.08.052.
Texto completoSeng, De Wen. "Simulation Techniques in the Research of Structure and Performance of Nanosized Materials". Applied Mechanics and Materials 189 (julio de 2012): 457–60. http://dx.doi.org/10.4028/www.scientific.net/amm.189.457.
Texto completoDehghani, Ali, Ghasem Bahlakeh, Bahram Ramezanzadeh y Mohammad Ramezanzadeh. "Applying detailed molecular/atomic level simulation studies and electrochemical explorations of the green inhibiting molecules adsorption at the interface of the acid solution-steel substrate". Journal of Molecular Liquids 299 (febrero de 2020): 112220. http://dx.doi.org/10.1016/j.molliq.2019.112220.
Texto completoLi, Zeng Qiang, Jun Wang y Qi Wu. "Molecular Dynamics Simulation of the Ablation Process in Ultrashort Pulsed Laser Machining of Polycrystalline Diamond". Advanced Materials Research 500 (abril de 2012): 351–56. http://dx.doi.org/10.4028/www.scientific.net/amr.500.351.
Texto completoDuong, Vy T., Elizabeth M. Diessner, Gianmarc Grazioli, Rachel W. Martin y Carter T. Butts. "Neural Upscaling from Residue-Level Protein Structure Networks to Atomistic Structures". Biomolecules 11, n.º 12 (30 de noviembre de 2021): 1788. http://dx.doi.org/10.3390/biom11121788.
Texto completoRodríguez, R., R. Florido, J. M. Gil, J. G. Rubiano, P. Martel y E. Mínguez. "RAPCAL code: A flexible package to compute radiative properties for optically thin and thick low and high-Z plasmas in a wide range of density and temperature". Laser and Particle Beams 26, n.º 3 (22 de julio de 2008): 433–48. http://dx.doi.org/10.1017/s026303460800044x.
Texto completoLiu, Shuhui y Yang Xu. "MD Investigation on the Interaction between Carbamazepine and Two CYP Isoforms, CYP3A4 and CYP3A5". International Journal of Molecular Sciences 24, n.º 3 (22 de enero de 2023): 2188. http://dx.doi.org/10.3390/ijms24032188.
Texto completoTsai, Ping Chi y Yeau Ren Jeng. "A Review on Mechanical Properties of Deformation Mechanism of Tubular Nanostructures: Molecular Dynamics Simulations". Solid State Phenomena 329 (25 de marzo de 2022): 79–86. http://dx.doi.org/10.4028/p-4mm443.
Texto completoVillalón, Ariel, Carlos Muñoz, Javier Muñoz y Marco Rivera. "A Detailed dSPACE-Based Implementation of Modulated Model Predictive Control for AC Microgrids". Sensors 23, n.º 14 (11 de julio de 2023): 6288. http://dx.doi.org/10.3390/s23146288.
Texto completoLiu, Huicong, Jiangjun Geng, Qifeng Zhu, Lue Zhang, Fengxia Wang, Tao Chen y Lining Sun. "Flexible Ultrasonic Transducer Array with Bulk PZT for Adjuvant Treatment of Bone Injury". Sensors 20, n.º 1 (22 de diciembre de 2019): 86. http://dx.doi.org/10.3390/s20010086.
Texto completoGeiger, Martin, Christian Wegner, Winfried Mayer y Christian Waldschmidt. "A Wideband Dielectric Waveguide-Based 160-GHz Radar Target Generator". Sensors 19, n.º 12 (22 de junio de 2019): 2801. http://dx.doi.org/10.3390/s19122801.
Texto completoMuhseen, Ziyad Tariq, Salim Kadhim, Yahiya Ibrahim Yahiya, Eid A. Alatawi, Faris F. Aba Alkhayl y Ahmad Almatroudi. "Insights into the Binding of Receptor-Binding Domain (RBD) of SARS-CoV-2 Wild Type and B.1.620 Variant with hACE2 Using Molecular Docking and Simulation Approaches". Biology 10, n.º 12 (10 de diciembre de 2021): 1310. http://dx.doi.org/10.3390/biology10121310.
Texto completoParvini, Cameron H., M. A. S. R. Saadi y Santiago D. Solares. "Extracting viscoelastic material parameters using an atomic force microscope and static force spectroscopy". Beilstein Journal of Nanotechnology 11 (16 de junio de 2020): 922–37. http://dx.doi.org/10.3762/bjnano.11.77.
Texto completoLin, Yiqi, Mengxue Zhang, Patricio S. La Rosa, James D. Wilson y Arye Nehorai. "Electro-Mechanical Ionic Channel Modeling for Uterine Contractions and Oxytocin Effect during Pregnancy". Sensors 19, n.º 22 (9 de noviembre de 2019): 4898. http://dx.doi.org/10.3390/s19224898.
Texto completoGonzález-López, Jorge, Jeremy K. Cockcroft, Ángeles Fernández-González, Amalia Jimenez y Ricardo Grau-Crespo. "Crystal structure of cobalt hydroxide carbonate Co2CO3(OH)2: density functional theory and X-ray diffraction investigation". Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 73, n.º 5 (15 de septiembre de 2017): 868–73. http://dx.doi.org/10.1107/s2052520617007983.
Texto completoZvorykin, V. D., N. V. Didenko, A. A. Ionin, I. V. Kholin, A. V. Konyashchenko, O. N. Krokhin, A. O. Levchenko et al. "GARPUN-MTW: A hybrid Ti:Sapphire/KrF laser facility for simultaneous amplification of subpicosecond/nanosecond pulses relevant to fast-ignition ICF concept". Laser and Particle Beams 25, n.º 3 (20 de julio de 2007): 435–51. http://dx.doi.org/10.1017/s0263034607000559.
Texto completoKumar, M. Santhosh y Ganesh Reddy Karri. "EEOA: Cost and Energy Efficient Task Scheduling in a Cloud-Fog Framework". Sensors 23, n.º 5 (22 de febrero de 2023): 2445. http://dx.doi.org/10.3390/s23052445.
Texto completoZubair, Muhammad y Robert Dickinson. "Calculating the Effect of Ribs on the Focus Quality of a Therapeutic Spherical Random Phased Array". Sensors 21, n.º 4 (9 de febrero de 2021): 1211. http://dx.doi.org/10.3390/s21041211.
Texto completoYurtsever, Ayhan, Pei-Xi Wang, Fabio Priante, Ygor Morais Jaques, Keisuke Miyazawa, Mark J. MacLachlan, Adam S. Foster y Takeshi Fukuma. "Molecular insights on the crystalline cellulose-water interfaces via three-dimensional atomic force microscopy". Science Advances 8, n.º 41 (14 de octubre de 2022). http://dx.doi.org/10.1126/sciadv.abq0160.
Texto completoCoopmans, Tim, Robert Knegjens, Axel Dahlberg, David Maier, Loek Nijsten, Julio de Oliveira Filho, Martijn Papendrecht et al. "NetSquid, a NETwork Simulator for QUantum Information using Discrete events". Communications Physics 4, n.º 1 (16 de julio de 2021). http://dx.doi.org/10.1038/s42005-021-00647-8.
Texto completoBogetti, Xiaowei, Anthony Bogetti, Joshua Casto, Gordon Rule, Lillian Chong y Sunil Saxena. "Direct observation of negative cooperativity in a detoxification enzyme at the atomic level by EPR and simulation". Protein Science, 26 de agosto de 2023. http://dx.doi.org/10.1002/pro.4770.
Texto completoPan, Dongqing, Dongsheng Guan, Tien-Chien Jen y Chris Yuan. "Atomic Layer Deposition Process Modeling and Experimental Investigation for Sustainable Manufacturing of Nano Thin Films". Journal of Manufacturing Science and Engineering 138, n.º 10 (13 de septiembre de 2016). http://dx.doi.org/10.1115/1.4034475.
Texto completoLI, Yuhai, Qingshun Bai, Yuheng Guan, Hao Liu, Peng Zhang, Buerlike Batelibieke, Rongqi Shen et al. "The mechanism study of low-pressure air plasma cleaning on large-aperture optical surface unraveled by experiment and reactive molecular dynamics simulation". Plasma Science and Technology, 22 de abril de 2022. http://dx.doi.org/10.1088/2058-6272/ac69b6.
Texto completoTheiss, Silva K., M. J. Caturla, T. Diaz de la Rubia, M. C. Johnson, Ant Uralt y P. B. Griffin. "Linking ab initio Energetics to Experiment: Kinetic Monte Carlo Simulation of Transient Enhanced Diffusion of B in Si". MRS Proceedings 538 (1998). http://dx.doi.org/10.1557/proc-538-291.
Texto completoQin, Jie, Yang Liu y Jun Li. "Quantitative Dynamics of Paradigmatic SN2 reaction OH− + CH3F on Accurate Full-Dimensional Potential Energy Surface". Journal of Chemical Physics, 29 de agosto de 2022. http://dx.doi.org/10.1063/5.0112228.
Texto completoKim, Byungjo, Jinkyu Bae, Hyunhak Jeong, Seung Ho Hahn, Suyoung Yoo y Sang K. Nam. "Deep neural network-based reduced-order modeling of ion–surface interactions combined with molecular dynamics simulation". Journal of Physics D: Applied Physics, 12 de junio de 2023. http://dx.doi.org/10.1088/1361-6463/acdd7f.
Texto completoSchnedermann, Christoph, Antonios M. Alvertis, Torsten Wende, Steven Lukman, Jiaqi Feng, Florian A. Y. N. Schröder, David H. P. Turban et al. "A molecular movie of ultrafast singlet fission". Nature Communications 10, n.º 1 (16 de septiembre de 2019). http://dx.doi.org/10.1038/s41467-019-12220-7.
Texto completoRentsch, R. "Atomistic Simulation and Experimental Investigation of Ultra Precision Cutting Processes". MRS Proceedings 578 (1999). http://dx.doi.org/10.1557/proc-578-261.
Texto completoSimpkins, Blake S., Edward T. Yu, Patrick Waltereit y James S. Speck. "Distinguishing negatively-charged and highly conductive dislocations in gallium nitride using scanning Kelvin probe and conductive atomic force microscopy". MRS Proceedings 743 (2002). http://dx.doi.org/10.1557/proc-743-l2.4.
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