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Venues (Conferences, Journals, ...)
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GrowBag graphs for keyword ? (Num. hits/coverage)
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The graphs summarize 66 occurrences of 56 keywords
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Results
Found 406 publication records. Showing 406 according to the selection in the facets
Hits ?▲ |
Authors |
Title |
Venue |
Year |
Link |
Author keywords |
76 | Yun Ye, Frank Liu 0001, Sani R. Nassif, Yu Cao 0001 |
Statistical modeling and simulation of threshold variation under dopant fluctuations and line-edge roughness. ![Search on Bibsonomy](Pics/bibsonomy.png) |
DAC ![In: Proceedings of the 45th Design Automation Conference, DAC 2008, Anaheim, CA, USA, June 8-13, 2008, pp. 900-905, 2008, ACM, 978-1-60558-115-6. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
atomistic simulations, line-edge roughness, non-rectangular gate, random dopant fluctuations, threshold variation, predictive modeling, SPICE simulation |
76 | Helmut Thiele |
On Isomorphisms between the Lattice of Tolerance Relations and Lattices of Clusterings. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ISMVL ![In: 26th IEEE International Symposium on Multiple-Valued Logic, ISMVL 1996, Santiago de Compostela, Spain, May 29-31, 1996, Proceedings, pp. 198-202, 1996, IEEE Computer Society, 0-8186-7392-3. The full citation details ...](Pics/full.jpeg) |
1996 |
DBLP DOI BibTeX RDF |
lattice of tolerance relations, lattices of clusterings, one-to-one correspondences, classical set theory, bijections, complete atomistic boolean algebra, strongly model-compact coverings, cluster analysis, set theory, multivalued logic, equivalence classes, isomorphisms, similarity relations, mathematical foundations, lattice isomorphisms |
52 | Asen Asenov, Andrew R. Brown, John H. Davies, Subhash Saini |
Hierarchical approach to "atomistic" 3-D MOSFET simulation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IEEE Trans. Comput. Aided Des. Integr. Circuits Syst. ![In: IEEE Trans. Comput. Aided Des. Integr. Circuits Syst. 18(11), pp. 1558-1565, 1999. The full citation details ...](Pics/full.jpeg) |
1999 |
DBLP DOI BibTeX RDF |
|
51 | Yudong Sun, Steve McKeever, Kia Balali-Mood, Mark S. P. Sansom |
A Multiscale Model for Efficient Simulation of a Membrane Bound Viral Fusion Peptide. ![Search on Bibsonomy](Pics/bibsonomy.png) |
BIBM ![In: Proceedings of the IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2007, Silicon Valley, CA, USA, November 2-4, 2007, pp. 294-301, 2007, IEEE Computer Society, 0-7695-3031-1. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
|
51 | Zhong Chen, Ying Xu |
Multi-Scale Hierarchical Structure Prediction of Helical Transmembrane Proteins. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CSB ![In: Fourth International IEEE Computer Society Computational Systems Bioinformatics Conference, CSB 2005, Stanford, CA, USA, August 8-11, 2005, pp. 203-207, 2005, IEEE Computer Society, 0-7695-2344-7. The full citation details ...](Pics/full.jpeg) |
2005 |
DBLP DOI BibTeX RDF |
|
44 | Gerhard Klimeck, Mathieu Luisier |
Atomistic Modeling of Realistically Extended Semiconductor Devices with NEMO and OMEN. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Sci. Eng. ![In: Comput. Sci. Eng. 12(2), pp. 28-35, 2010. The full citation details ...](Pics/full.jpeg) |
2010 |
DBLP DOI BibTeX RDF |
atomistic modeling and simulation, nanoscale semiconductor devices, parallel computing, computer-aided design, high-performance computing, nanotechnology, Nanoelectronics |
43 | Kira V. Adaricheva, Friedrich Wehrung |
Embedding Finite Lattices into Finite Biatomic Lattices. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Order ![In: Order 20(1), pp. 31-48, 2003. The full citation details ...](Pics/full.jpeg) |
2003 |
DBLP DOI BibTeX RDF |
atomistic, biatomic, join-semidistributive, congruence extension property, lower bounded, lattice, convex geometry |
43 | Jürgen Reinhold |
Finite Intervals in the Lattice of Topologies. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Appl. Categorical Struct. ![In: Appl. Categorical Struct. 8(1-2), pp. 367-376, 2000. The full citation details ...](Pics/full.jpeg) |
2000 |
DBLP DOI BibTeX RDF |
atomistic, lattice of topologies, T 0-topology, interval |
35 | Ken-ichi Nomura, Richard Seymour, Weiqiang Wang, Hikmet Dursun, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Fuyuki Shimojo, Lin H. Yang |
A metascalable computing framework for large spatiotemporal-scale atomistic simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IPDPS ![In: 23rd IEEE International Symposium on Parallel and Distributed Processing, IPDPS 2009, Rome, Italy, May 23-29, 2009, pp. 1-10, 2009, IEEE. The full citation details ...](Pics/full.jpeg) |
2009 |
DBLP DOI BibTeX RDF |
|
35 | Yiming Li 0005, Chih-Hong Hwang, Ta-Ching Yeh, Tien-Yeh Li |
Large-scale atomistic approach to random-dopant-induced characteristic variability in nanoscale CMOS digital and high-frequency integrated circuits. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICCAD ![In: 2008 International Conference on Computer-Aided Design, ICCAD 2008, San Jose, CA, USA, November 10-13, 2008, pp. 278-285, 2008, IEEE Computer Society, 978-1-4244-2820-5. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
device variability, high frequency circuit, random dopant, timing, digital circuit, fluctuation |
35 | Dipesh Bhattarai, Bijaya B. Karki |
Atomistic visualization: on-the-fly data extraction and rendering. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ACM Southeast Regional Conference ![In: Proceedings of the 45th Annual Southeast Regional Conference, 2007, Winston-Salem, North Carolina, USA, March 23-24, 2007, pp. 437-442, 2007, ACM, 978-1-59593-629-5. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
atomic (molecular) visualization, coordination, time-varying data, molecular dynamics simulations |
35 | Vladimir Kolobov, Robert Arslanbekov, Alex Vasenkov |
Coupling Atomistic and Continuum Models for Multi-scale Simulations of Gas Flows. ![Search on Bibsonomy](Pics/bibsonomy.png) |
International Conference on Computational Science (1) ![In: Computational Science - ICCS 2007, 7th International Conference Beijing, China, May 27-30, 2007, Proceedings, Part I, pp. 858-865, 2007, Springer, 978-3-540-72583-1. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
Rarefied Gas Dynamics, Boltzmann solver, Kinetic Monte Carlo, Unified Flow Solver, Molecular Dynamics, carbon nanotubes |
35 | Xin Zhou, Yi Jiang |
A General Long-Time Molecular Dynamics Scheme in Atomistic Systems: Hyperdynamics in Entropy Dominated Systems. ![Search on Bibsonomy](Pics/bibsonomy.png) |
International Conference on Computational Science (1) ![In: Computational Science - ICCS 2007, 7th International Conference Beijing, China, May 27-30, 2007, Proceedings, Part I, pp. 826-833, 2007, Springer, 978-3-540-72583-1. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
|
35 | Georgios Pitsilis |
Choosing Reputable Resources in Atomistic Peer-to-Peer Environments. ![Search on Bibsonomy](Pics/bibsonomy.png) |
OTM Workshops ![In: On The Move to Meaningful Internet Systems 2003: OTM 2003 Workshops, OTM Confederated International Workshops, HCI-SWWA, IPW, JTRES, WORM, WMS, and WRSM 2003, Catania, Sicily, Italy, November 3-7, 2003, Proceedings, pp. 1031-1035, 2003, Springer, 3-540-20494-6. The full citation details ...](Pics/full.jpeg) |
2003 |
DBLP DOI BibTeX RDF |
|
35 | Hideaki Kikuchi, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Fuyuki Shimojo, Subhash Saini |
Scalability of a Low-Cost Multi-Teraflop Linux Cluster for High-End Classical Atomistic and Quantum Mechanical Simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IPDPS ![In: 17th International Parallel and Distributed Processing Symposium (IPDPS 2003), 22-26 April 2003, Nice, France, CD-ROM/Abstracts Proceedings, pp. 66, 2003, IEEE Computer Society, 0-7695-1926-1. The full citation details ...](Pics/full.jpeg) |
2003 |
DBLP DOI BibTeX RDF |
|
35 | Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, Timothy Campbell, Shuji Ogata, Fuyuki Shimojo, Subhash Saini |
Scalable atomistic simulation algorithms for materials research. ![Search on Bibsonomy](Pics/bibsonomy.png) |
SC ![In: Proceedings of the 2001 ACM/IEEE conference on Supercomputing, Denver, CO, USA, November 10-16, 2001, CD-ROM, pp. 1, 2001, ACM, 1-58113-293-X. The full citation details ...](Pics/full.jpeg) |
2001 |
DBLP DOI BibTeX RDF |
variable-charge molecular dynamics, load balancing, parallel computing, data compression, molecular dynamics, quantum mechanics, density functional theory |
34 | Kira V. Adaricheva, V. A. Gorbunov |
On the structure of lattices of subquasivarieties of congruence-noetherian quasivarieties. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Stud Logica ![In: Stud Logica 78(1-2), pp. 35-44, 2004. The full citation details ...](Pics/full.jpeg) |
2004 |
DBLP DOI BibTeX RDF |
algebraic subsets, Lattice, quasivariety, quasi-order |
34 | Alf Gerisch, Anna T. Lawniczak, R. Arief Budiman, Henryk Fuks, Harry E. Ruda |
Surface Roughening in Homoepitaxial Growth: A Lattice Gas Cellular Automaton Model. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ACRI ![In: Cellular Automata, 6th International Conference on Cellular Automata for Research and Industry, ACRI 2004, Amsterdam, The Netherlands, October 25-28, 2004, Proceedings, pp. 286-295, 2004, Springer, 3-540-23596-5. The full citation details ...](Pics/full.jpeg) |
2004 |
DBLP DOI BibTeX RDF |
|
34 | Bud Fox, Ping Liu, Chun Lu, Heow Pueh Lee |
Parallel Multi-Scale Computation Using the Message Passing Interface. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICPP Workshops ![In: 32nd International Conference on Parallel Processing Workshops (ICPP 2003 Workshops), 6-9 October 2003, Kaohsiung, Taiwan, pp. 199-204, 2003, IEEE Computer Society, 0-7695-2018-9. The full citation details ...](Pics/full.jpeg) |
2003 |
DBLP DOI BibTeX RDF |
|
26 | Matthew Dobson, Mitchell Luskin |
Iterative Solution of the Quasicontinuum Equilibrium Equations with Continuation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Sci. Comput. ![In: J. Sci. Comput. 37(1), pp. 19-41, 2008. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
Quasicontinuum, Atomistic to continuum, Continuation, Fracture |
26 | Diego Enry Barreto Gomes, Roberto D. Lins, Pedro Geraldo Pascutti, Tjerk P. Straatsma, Thereza A. Soares |
Molecular Models to Emulate Confinement Effects on the Internal Dynamics of Organophosphorous Hydrolase. ![Search on Bibsonomy](Pics/bibsonomy.png) |
BSB ![In: Advances in Bioinformatics and Computational Biology, Third Brazilian Symposium on Bioinformatics, BSB 2008, Santo André, Brazil, August 28-30, 2008. Proceedings, pp. 68-78, 2008, Springer, 978-3-540-85556-9. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
phosphotriesterase, functionalized nanoporous support, enzyme im-mobilization, atomistic molecular dynamics, enhanced catalytic activity |
26 | Wei Qiao, David S. Ebert, Alireza Entezari, Marek Korkusinski, Gerhard Klimeck |
VolQD: Direct Volume Rendering of Multi-million Atom Quantum Dot Simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IEEE Visualization ![In: 16th IEEE Visualization Conference, IEEE Vis 2005, Minneapolis, MN, USA, October 23-28, 2005, Proceedings, pp. 319-326, 2005, IEEE Computer Society, 0-7803-9462-3. The full citation details ...](Pics/full.jpeg) |
2005 |
DBLP DOI BibTeX RDF |
face-centered cubic lattice, reconstruction filter, atomistic simulation, volume rendering, volume visualization, programmable graphics hardware, quantum dots |
26 | James B. Nation |
Closure Operators and Lattice Extensions. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Order ![In: Order 21(1), pp. 43-48, 2004. The full citation details ...](Pics/full.jpeg) |
2004 |
DBLP DOI BibTeX RDF |
atomistic, congruence-preserving, lattice, extension, closure operator |
18 | Massimiliano Lupo Pasini |
AI for Materials Design and Discovery Using Atomistic Scale Information [Industrial and Governmental Activities]. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IEEE Comput. Intell. Mag. ![In: IEEE Comput. Intell. Mag. 19(2), pp. 13-14, May 2024. The full citation details ...](Pics/full.jpeg) |
2024 |
DBLP DOI BibTeX RDF |
|
18 | Nishank Raisinghani, Mohammed Alshahrani, Grace Gupta, Sian Xiao, Peng Tao 0001, Gennady Verkhivker |
AlphaFold2-Enabled Atomistic Modeling of Structure, Conformational Ensembles, and Binding Energetics of the SARS-CoV-2 Omicron BA.2.86 Spike Protein with ACE2 Host Receptor and Antibodies: Compensatory Functional Effects of Binding Hotspots in Modulating Mechanisms of Receptor Binding and Immune Escape. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 64(5), pp. 1657-1681, March 2024. The full citation details ...](Pics/full.jpeg) |
2024 |
DBLP DOI BibTeX RDF |
|
18 | Giada Ciardullo, Angela Parise, Mario Prejanò, Tiziana Marino |
Viral RNA Replication Suppression of SARS-CoV-2: Atomistic Insights into Inhibition Mechanisms of RdRp Machinery by ddhCTP. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 64(5), pp. 1593-1604, March 2024. The full citation details ...](Pics/full.jpeg) |
2024 |
DBLP DOI BibTeX RDF |
|
18 | David Malaspina, Jordi Faraudo |
Chitin Builder: a VMD tool for the generation of structures of chitin molecular crystals for atomistic simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Open Source Softw. ![In: J. Open Source Softw. 9(94), pp. 5771, February 2024. The full citation details ...](Pics/full.jpeg) |
2024 |
DBLP DOI BibTeX RDF |
|
18 | Joshua A. Vita, Amit Samanta 0003, Fei Zhou, Vincenzo Lordi |
LTAU-FF: Loss Trajectory Analysis for Uncertainty in Atomistic Force Fields. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2402.00853, 2024. The full citation details ...](Pics/full.jpeg) |
2024 |
DBLP DOI BibTeX RDF |
|
18 | Hongwei Chen, Yujia Zhai, Joshua J. Turner, Adrian E. Feiguin |
A high-performance implementation of atomistic spin dynamics simulations on x86 CPUs. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Phys. Commun. ![In: Comput. Phys. Commun. 291, pp. 108851, October 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Tiberius O. Cheche |
Atomistic approach to the strain field in finite-sized heterostructures. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Phys. Commun. ![In: Comput. Phys. Commun. 292, pp. 108867, November 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
18 | J. Alfredo Freites, Mohab N. Louis, Douglas J. Tobias |
Insights into the solubility of γ D-crystallin from multiscale atomistic simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 44(19), pp. 1658-1666, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Linda S. Reitz, Peter C. Müller 0002, David Schnieders, Richard Dronskowski, Woon Ih Choi, Won-Joon Son, Inkook Jang, Dae Sin Kim |
On the atomistic origin of the polymorphism and the dielectric physical properties of beryllium oxide. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 44(10), pp. 1052-1063, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Dali Wang, Jiaxuan Li, Lei Wang, Yipeng Cao, Bo Kang, Xiangfei Meng, Sai Li, Chen Song |
Toward atomistic models of intact severe acute respiratory syndrome coronavirus 2 via Martini coarse-grained molecular dynamics simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Quant. Biol. ![In: Quant. Biol. 11(4), pp. 421-433, December 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Fengjuan Huang, Xinjie Fan, Ying Wang, Chuang Wang, Yu Zou, Jiangfang Lian, Feng Ding 0002, Yunxiang Sun |
Unveiling Medin Folding and Dimerization Dynamics and Conformations via Atomistic Discrete Molecular Dynamics Simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 63(20), pp. 6376-6385, October 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
18 | Fabio Falcioni, Paul L. A. Popelier |
How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 63(14), pp. 4312-4327, July 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Aristarc Suriñach, Adam Hospital, Yvonne Westermaier, Luis Jordà, Sergi Orozco-Ruiz, Daniel Beltrán, Francesco Colizzi, Pau Andrio, Robert Soliva, Martí Municoy, Josep Lluis Gelpí, Modesto Orozco |
High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 63(1), pp. 321-334, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Pabitra Narayan Samanta, Devashis Majumdar, Jerzy Leszczynski |
Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV-2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 63(11), pp. 3404-3422, June 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Mirko Paulikat, GiovanniMaria Piccini, Emiliano Ippoliti, Giulia Rossetti, Fabio Arnesano, Paolo Carloni |
Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 63(22), pp. 7124-7132, November 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Toshifumi Yui, Takuya Uto, Kotaro Noda |
Extended Ensemble Molecular Dynamics Study of Ammonia-Cellulose I Complex Crystal Models: Free-Energy Landscape and Atomistic Pictures of Ammonia Diffusion in the Crystalline Phase. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 63(13), pp. 4088-4099, July 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Kamal Choudhary, Ramya Gurunathan, Brian DeCost, Adam J. Biacchi |
AtomVision: A Machine Vision Library for Atomistic Images. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 63(6), pp. 1708-1722, March 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Petr Stadlbauer, Vojtech Mlýnský, Miroslav Krepl, Jirí Sponer |
Complexity of Guanine Quadruplex Unfolding Pathways Revealed by Atomistic Pulling Simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 63(15), pp. 4716-4731, August 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Luz América Chi-Uluac, Somayeh Asgharpour, Rodolfo Guadalupe Blanco-Rodríguez, Marlet Martínez-Archundia |
Atomistic Molecular Insights into Angiotensin-(1-7) Interpeptide Interactions. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 63(16), pp. 5331-5340, August 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Tobias M. Prass, Patrick Garidel, Michaela Blech, Lars V. Schäfer |
Viscosity Prediction of High-Concentration Antibody Solutions with Atomistic Simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 63(19), pp. 6129-6140, October 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Zhengyue Zhang, Jirí Sponer, Giovanni Bussi, Vojtech Mlýnský, Petr Sulc, Chad R. Simmons, Nicholas Stephanopoulos, Miroslav Krepl |
Atomistic Picture of Opening-Closing Dynamics of DNA Holliday Junction Obtained by Molecular Simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 63(9), pp. 2794-2809, May 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Gunjan Pahlani, Thomas E. Schwartzentruber, Richard D. James |
Objective molecular dynamics for atomistic simulation of macroscopic fluid motion. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Phys. ![In: J. Comput. Phys. 478, pp. 111938, April 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Sergey Prosandeev, Sergei Prokhorenko, Yousra Nahas, Yali Yang, Changsong Xu, Julie Grollier, Diyar Talbayev, Brahim Dkhil, L. Bellaiche |
Designing polar textures with ultrafast neuromorphic features from atomistic simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Neuromorph. Comput. Eng. ![In: Neuromorph. Comput. Eng. 3(1), pp. 12002, March 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Andrew Rohskopf, C. Sievers, Nicholas Lubbers, Mary Alice Cusentnio, James Goff, Jan Janssen, Megan McCarthy, David Montes Oca de Zapiain, Svetoslav Nikolov, Khachik Sargsyan, Dionysios Sema, Ember Sikorski, Logan Williams, Aidan P. Thompson, Mitchell A. Wood |
FitSNAP: Atomistic machine learning with LAMMPS. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Open Source Softw. ![In: J. Open Source Softw. 8(83), pp. 5118, March 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Bowen Deng, Peichen Zhong, KyuJung Jun, Janosh Riebesell, Kevin Han, Christopher J. Bartel, Gerbrand Ceder |
CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Nat. Mac. Intell. ![In: Nat. Mac. Intell. 5(9), pp. 1031-1041, September 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Bowen Deng, Peichen Zhong, KyuJung Jun, Kevin Han, Christopher J. Bartel, Gerbrand Ceder |
CHGNet: Pretrained universal neural network potential for charge-informed atomistic modeling. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2302.14231, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Anant Thazhemadam, Dhairya Gandhi, Venkatasubramanian Viswanathan, Rachel C. Kurchin |
Chemellia: An Ecosystem for Atomistic Scientific Machine Learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2305.12010, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Yangshuai Wang |
A Posteriori Analysis and Adaptive Algorithms for Blended Type Atomistic-to-Continuum Coupling with Higher-Order Finite Elements. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2308.16467, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Xiangyun Lei, Weike Ye, Joseph Montoya, Tim Mueller, Linda Hung, Jens S. Hummelshoej |
The Role of Reference Points in Machine-Learned Atomistic Simulation Models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2310.18552, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Xuan Zhang, Limei Wang, Jacob Helwig, Youzhi Luo, Cong Fu 0003, Yaochen Xie, Meng Liu, Yuchao Lin, Zhao Xu 0005, Keqiang Yan, Keir Adams, Maurice Weiler, Xiner Li, Tianfan Fu, Yucheng Wang, Haiyang Yu, Yuqing Xie 0006, Xiang Fu 0005, Alex Strasser, Shenglong Xu, Yi Liu 0059, Yuanqi Du, Alexandra Saxton, Hongyi Ling, Hannah Lawrence, Hannes Stärk, Shurui Gui, Carl Edwards, Nicholas Gao, Adriana Ladera, Tailin Wu, Elyssa F. Hofgard, Aria Mansouri Tehrani, Rui Wang 0086, Ameya Daigavane, Montgomery Bohde, Jerry Kurtin, Qian Huang, Tuong Phung, Minkai Xu, Chaitanya K. Joshi, Simon V. Mathis, Kamyar Azizzadenesheli, Ada Fang, Alán Aspuru-Guzik, Erik J. Bekkers, Michael M. Bronstein, Marinka Zitnik, Anima Anandkumar, Stefano Ermon, Pietro Liò, Rose Yu, Stephan Günnemann, Jure Leskovec, Heng Ji, Jimeng Sun 0001, Regina Barzilay, Tommi S. Jaakkola, Connor W. Coley, Xiaoning Qian, Xiaofeng Qian, Tess E. Smidt, Shuiwang Ji |
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2307.08423, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Elaine Gorom-Alexander, Xingjie Helen Li |
A One-Dimensional Symmetric Force-Based Blending Method for Atomistic-to-Continuum Coupling. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2304.13939, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | John Isak Texas Falk, Luigi Bonati, Pietro Novelli, Michele Parrinello, Massimiliano Pontil |
Transfer learning for atomistic simulations using GNNs and kernel mean embeddings. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2306.01589, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Vaibhav Bihani, Utkarsh Pratiush, Sajid Mannan, Tao Du, Zhimin Chen, Santiago Miret, Matthieu Micoulaut, Morten M. Smedskjaer, Sayan Ranu, N. M. Anoop Krishnan |
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2310.02428, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Lusanda M. Mtetwa, Elliasu Y. Salifu, Calvin A. Omolo, Mahmoud E. S. Soliman, Mbuso Faya |
Halting aberrant DNA methylation via in silico Identification of potent inhibitors of DNMT3B enzyme: Atomistic insights. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Biol. Chem. ![In: Comput. Biol. Chem. 105, pp. 107909, August 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Chaofeng Hou, Aiqi Zhu, Shuai Zhang, Mingcan Zhao, Yanhao Ye, Ji Xu, Wei Ge |
Atomistic simulation of low-dimensional nanostructures toward extreme-scale supercomputing. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CCF Trans. High Perform. Comput. ![In: CCF Trans. High Perform. Comput. 5(1), pp. 3-11, March 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Bernd Schmidt, Jirí Zeman |
A Bending-Torsion Theory for Thin and Ultrathin Rods as a \(\boldsymbol{\Gamma}\)-Limit of Atomistic Models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Multiscale Model. Simul. ![In: Multiscale Model. Simul. 21(4), pp. 1717-1745, December 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Christoffer Norn, Ingemar André |
Atomistic simulation of protein evolution reveals sequence covariation and time-dependent fluctuations of site-specific substitution rates. ![Search on Bibsonomy](Pics/bibsonomy.png) |
PLoS Comput. Biol. ![In: PLoS Comput. Biol. 19(3), March 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Rodrigo Ochoa, J. B. Brown, Thomas Fox |
pyPept: a python library to generate atomistic 2D and 3D representations of peptides. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Cheminformatics ![In: J. Cheminformatics 15(1), pp. 79, December 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Benoit Baillif, Jason C. Cole, Ilenia Giangreco, Patrick McCabe, Andreas Bender 0002 |
Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Cheminformatics ![In: J. Cheminformatics 15(1), pp. 124, December 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Jakub Rydzewski, Ming Chen 0018, Omar Valsson |
Manifold learning in atomistic simulations: a conceptual review. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Mach. Learn. Sci. Technol. ![In: Mach. Learn. Sci. Technol. 4(3), pp. 31001, September 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | John Isak Texas Falk, Luigi Bonati, Pietro Novelli, Michele Parrinello, Massimiliano Pontil |
Transfer learning for atomistic simulations using GNNs and kernel mean embeddings. ![Search on Bibsonomy](Pics/bibsonomy.png) |
NeurIPS ![In: Advances in Neural Information Processing Systems 36: Annual Conference on Neural Information Processing Systems 2023, NeurIPS 2023, New Orleans, LA, USA, December 10 - 16, 2023., 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP BibTeX RDF |
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18 | Jong Youl Choi, Massimiliano Lupo Pasini, Pei Zhang, Kshitij Mehta, Frank Liu 0001, Jonghyun Bae, Khaled Ibrahim |
DDStore: Distributed Data Store for Scalable Training of Graph Neural Networks on Large Atomistic Modeling Datasets. ![Search on Bibsonomy](Pics/bibsonomy.png) |
SC Workshops ![In: Proceedings of the SC '23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis, SC-W 2023, Denver, CO, USA, November 12-17, 2023, pp. 941-950, 2023, ACM. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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18 | Yi-Lun Liao, Tess E. Smidt |
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICLR ![In: The Eleventh International Conference on Learning Representations, ICLR 2023, Kigali, Rwanda, May 1-5, 2023, 2023, OpenReview.net. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP BibTeX RDF |
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18 | Marcel F. Langer |
Machine learning for atomistic modeling: representations and thermal transport (Maschinelles Lernen für atomistische Modellierung: Repräsentationen und Wärmetransport) ![Search on Bibsonomy](Pics/bibsonomy.png) |
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2023 |
RDF |
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18 | Travis Mackoy, Bharat Kale, Michael E. Papka, Ralph A. Wheeler |
Corrigendum to "viewSq, a Visual Molecular Dynamics (VMD) module for calculating, analyzing, and visualizing X-ray and neutron structure factors from atomistic simulations" [Comput. Phys. Commun. 264 (2021) 107881]. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Phys. Commun. ![In: Comput. Phys. Commun. 276, pp. 108358, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Julian Braun, Bernd Schmidt |
An atomistic derivation of von-Kármán plate theory. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Networks Heterog. Media ![In: Networks Heterog. Media 17(4), pp. 613-644, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Zenghui Lao, Xuewei Dong, Xianshi Liu, Fangying Li, Yujie Chen, Yiming Tang 0005, Guanghong Wei |
Insights into the Atomistic Mechanisms of Phosphorylation in Disrupting Liquid-Liquid Phase Separation and Aggregation of the FUS Low-Complexity Domain. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(13), pp. 3227-3238, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Maryam Ghasemitarei, Angela Privat-Maldonado, Maksudbek Yusupov, Shadi Rahnama, Annemie Bogaerts, Mohammad Reza Ejtehadi |
Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic Simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(1), pp. 129-141, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Y. Chandra, S. Adhikari, S. Mukherjee, Tanmoy Mukhopadhyay |
Unfolding the mechanical properties of buckypaper composites: nano- to macro-scale coupled atomistic-continuum simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Eng. Comput. ![In: Eng. Comput. 38(6), pp. 5199-5229, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Adrian Diaz, Boyang Gu, Yang Li, Steven J. Plimpton, David L. McDowell, Youping Chen |
A parallel algorithm for the concurrent atomistic-continuum methodology. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Phys. ![In: J. Comput. Phys. 463, pp. 111140, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Prathik R. Kaundinya, Kamal Choudhary, Surya R. Kalidindi |
Prediction of the electron density of states for crystalline compounds with Atomistic Line Graph Neural Networks (ALIGNN). ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2201.08348, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP BibTeX RDF |
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18 | Aruna Prakash, Stefan Sandfeld |
Automated analysis of continuum fields from atomistic simulations using statistical machine learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2206.08048, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Yangshuai Wang, Hao Wang |
Efficient a Posteriori Error Control of a Consistent Atomistic/Continuum Coupling Method for Two Dimensional Crystalline Defects. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2211.14143, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | John L. A. Gardner, Zoé Faure Beaulieu, Volker L. Deringer |
Synthetic data enable experiments in atomistic machine learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2211.16443, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Nikolaj Rønne, Mads-Peter V. Christiansen, Andreas Møller Slavensky, Zeyuan Tang, Florian Brix, Mikkel Elkjær Pedersen, Malthe Kjær Bisbo, Bjørk Hammer |
Atomistic structure search using local surrogate mode. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2208.09273, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Yi-Lun Liao, Tess E. Smidt |
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2206.11990, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Markus Meuwly |
Atomistic Simulations for Reactions and Spectroscopy in the Era of Machine Learning - Quo Vadis? ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2201.03822, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP BibTeX RDF |
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18 | Filippo Bigi, Kevin Huguenin-Dumittan, Michele Ceriotti, David E. Manolopoulos |
A smooth basis for atomistic machine learning. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2209.01948, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Albert Musaelian, Simon L. Batzner, Anders Johansson, Lixin Sun, Cameron J. Owen, Mordechai Kornbluth, Boris Kozinsky |
Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2204.05249, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Olga Gorynina, Frédéric Legoll, Tony Lelièvre, Danny Perez |
Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2212.10508, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Son Tung Ngo 0002 |
501Y.V2 spike protein resists the neutralizing antibody in atomistic simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Biol. Chem. ![In: Comput. Biol. Chem. 97, pp. 107636, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Brian Edwards, Mohammad Nafar Sefiddashti, Bamin Khomami |
Nonequilibrium Thermodynamics of Polymeric Liquids via Atomistic Simulation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Entropy ![In: Entropy 24(2), pp. 175, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Vladimír Palivec, Christian Johannessen, Jakub Kaminský, Hector Martinez-Seara |
Use of Raman and Raman optical activity to extract atomistic details of saccharides in aqueous solution. ![Search on Bibsonomy](Pics/bibsonomy.png) |
PLoS Comput. Biol. ![In: PLoS Comput. Biol. 18(1), 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Maciej Buze, Thoms E. Woolley, L. Angela Mihai |
A Stochastic Framework for Atomistic Fracture. ![Search on Bibsonomy](Pics/bibsonomy.png) |
SIAM J. Appl. Math. ![In: SIAM J. Appl. Math. 82(2), pp. 526-548, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Nicole Luchetti, Letizia Chiodo, Alessandro Loppini, Simonetta Filippi |
Multiscale Modeling of Ion Channels Electrophysiology: from Atomistic Description to Whole-Cell Models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
MetroInd4.0& IoT ![In: IEEE International Workshop on Metrology for Industry 4.0 & IoT, MetroInd4.0&IoT 2022, Trento, Italy, June 7-9, 2022, pp. 109-114, 2022, IEEE, 978-1-6654-1093-9. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Kevin Bronik, Werner Muller Roa, Maxime Vassaux, Wouter Edeling, Peter V. Coveney |
Automated Variance-Based Sensitivity Analysis of a Heterogeneous Atomistic-Continuum System. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICCS (4) ![In: Computational Science - ICCS 2022 - 22nd International Conference, London, UK, June 21-23, 2022, Proceedings, Part IV, pp. 762-766, 2022, Springer, 978-3-031-08759-2. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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18 | Xiangyun Lei |
A Unified Framework for Data-Driven Atomistic Modeling. ![Search on Bibsonomy](Pics/bibsonomy.png) |
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2022 |
RDF |
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18 | Travis Mackoy, Bharat Kale, Michael E. Papka, Ralph A. Wheeler |
viewSq, a Visual Molecular Dynamics (VMD) module for calculating, analyzing, and visualizing X-ray and neutron structure factors from atomistic simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Phys. Commun. ![In: Comput. Phys. Commun. 264, pp. 107881, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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18 | Saurabh Shivpuje, Manish Kumawat, Abhijit Chatterjee |
An algorithm for estimating kinetic parameters of atomistic rare events using finite-time temperature programmed molecular dynamics trajectories. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Phys. Commun. ![In: Comput. Phys. Commun. 262, pp. 107828, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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18 | Muhammad Shaffatul Islam, Md. Soyaeb Hasan, Md. Rafiqul Islam 0002, Ahmed I. Iskanderani, Ibrahim Mustafa Mehedi, Md. Tanvir Hasan |
Impact of Channel Thickness on the Performance of GaAs and GaSb DG-JLMOSFETs: An Atomistic Tight Binding Based Evaluation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IEEE Access ![In: IEEE Access 9, pp. 117649-117659, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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18 | Hiromitsu Shimoyama, Yasushige Yonezawa |
Atomistic detailed free-energy landscape of intrinsically disordered protein studied by multi-scale divide-and-conquer molecular dynamics simulation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 42(1), pp. 19-26, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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18 | Xiaorong Liu, Xiping Gong, Jianhan Chen |
Accelerating atomistic simulations of proteins using multiscale enhanced sampling with independent tempering. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 42(5), pp. 358-364, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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18 | Zhenghao Wu, Andreas Kalogirou, Antonio De Nicola 0002, Giuseppe Milano, Florian Müller-Plathe |
Atomistic hybrid particle-field molecular dynamics combined with slip-springs: Restoring entangled dynamics to simulations of polymer melts. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 42(1), pp. 6-18, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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18 | Marina Kovacevic, Igor Balaz, Domenico Marson, Erik Laurini, Branislav Jovic |
Mixed-monolayer functionalized gold nanoparticles for cancer treatment: Atomistic molecular dynamics simulations study. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Biosyst. ![In: Biosyst. 202, pp. 104354, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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18 | Tobias Morawietz, Nongnuch Artrith |
Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 35(4), pp. 557-586, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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18 | Roberto Alicandro, Giuliano Lazzaroni, Mariapia Palombaro |
Derivation of Linear Elasticity for a General Class of Atomistic Energies. ![Search on Bibsonomy](Pics/bibsonomy.png) |
SIAM J. Math. Anal. ![In: SIAM J. Math. Anal. 53(5), pp. 5060-5093, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
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18 | Leonid Komissarov, Robert Rüger, Matti Hellström, Toon Verstraelen |
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 61(8), pp. 3737-3743, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
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