Search results for "atomistic"

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.	DAC	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.	ISMVL	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.	IEEE Trans. Comput. Aided Des. Integr. Circuits Syst.	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.	BIBM	2007	DBLP DOI BibTeX RDF
51	Zhong Chen, Ying Xu	Multi-Scale Hierarchical Structure Prediction of Helical Transmembrane Proteins.	CSB	2005	DBLP DOI BibTeX RDF
44	Gerhard Klimeck, Mathieu Luisier	Atomistic Modeling of Realistically Extended Semiconductor Devices with NEMO and OMEN.	Comput. Sci. Eng.	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.	Order	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.	Appl. Categorical Struct.	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.	IPDPS	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.	ICCAD	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.	ACM Southeast Regional Conference	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.	International Conference on Computational Science (1)	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.	International Conference on Computational Science (1)	2007	DBLP DOI BibTeX RDF
35	Georgios Pitsilis	Choosing Reputable Resources in Atomistic Peer-to-Peer Environments.	OTM Workshops	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.	IPDPS	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.	SC	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.	Stud Logica	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.	ACRI	2004	DBLP DOI BibTeX RDF
34	Bud Fox, Ping Liu, Chun Lu, Heow Pueh Lee	Parallel Multi-Scale Computation Using the Message Passing Interface.	ICPP Workshops	2003	DBLP DOI BibTeX RDF
26	Matthew Dobson, Mitchell Luskin	Iterative Solution of the Quasicontinuum Equilibrium Equations with Continuation.	J. Sci. Comput.	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.	BSB	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.	IEEE Visualization	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.	Order	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].	IEEE Comput. Intell. Mag.	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.	J. Chem. Inf. Model.	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.	J. Chem. Inf. Model.	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.	J. Open Source Softw.	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.	CoRR	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.	Comput. Phys. Commun.	2023	DBLP DOI BibTeX RDF
18	Tiberius O. Cheche	Atomistic approach to the strain field in finite-sized heterostructures.	Comput. Phys. Commun.	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.	J. Comput. Chem.	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.	J. Comput. Chem.	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.	Quant. Biol.	2023	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
18	Fabio Falcioni, Paul L. A. Popelier	How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
18	Kamal Choudhary, Ramya Gurunathan, Brian DeCost, Adam J. Biacchi	AtomVision: A Machine Vision Library for Atomistic Images.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
18	Petr Stadlbauer, Vojtech Mlýnský, Miroslav Krepl, Jirí Sponer	Complexity of Guanine Quadruplex Unfolding Pathways Revealed by Atomistic Pulling Simulations.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
18	Luz América Chi-Uluac, Somayeh Asgharpour, Rodolfo Guadalupe Blanco-Rodríguez, Marlet Martínez-Archundia	Atomistic Molecular Insights into Angiotensin-(1-7) Interpeptide Interactions.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
18	Tobias M. Prass, Patrick Garidel, Michaela Blech, Lars V. Schäfer	Viscosity Prediction of High-Concentration Antibody Solutions with Atomistic Simulations.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2023	DBLP DOI BibTeX RDF
18	Gunjan Pahlani, Thomas E. Schwartzentruber, Richard D. James	Objective molecular dynamics for atomistic simulation of macroscopic fluid motion.	J. Comput. Phys.	2023	DBLP DOI BibTeX RDF
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.	Neuromorph. Comput. Eng.	2023	DBLP DOI BibTeX RDF
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.	J. Open Source Softw.	2023	DBLP DOI BibTeX RDF
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.	Nat. Mac. Intell.	2023	DBLP DOI BibTeX RDF
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.	CoRR	2023	DBLP DOI BibTeX RDF
18	Anant Thazhemadam, Dhairya Gandhi, Venkatasubramanian Viswanathan, Rachel C. Kurchin	Chemellia: An Ecosystem for Atomistic Scientific Machine Learning.	CoRR	2023	DBLP DOI BibTeX RDF
18	Yangshuai Wang	A Posteriori Analysis and Adaptive Algorithms for Blended Type Atomistic-to-Continuum Coupling with Higher-Order Finite Elements.	CoRR	2023	DBLP DOI BibTeX RDF
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.	CoRR	2023	DBLP DOI BibTeX RDF
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.	CoRR	2023	DBLP DOI BibTeX RDF
18	Elaine Gorom-Alexander, Xingjie Helen Li	A One-Dimensional Symmetric Force-Based Blending Method for Atomistic-to-Continuum Coupling.	CoRR	2023	DBLP DOI BibTeX RDF
18	John Isak Texas Falk, Luigi Bonati, Pietro Novelli, Michele Parrinello, Massimiliano Pontil	Transfer learning for atomistic simulations using GNNs and kernel mean embeddings.	CoRR	2023	DBLP DOI BibTeX RDF
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.	CoRR	2023	DBLP DOI BibTeX RDF
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.	Comput. Biol. Chem.	2023	DBLP DOI BibTeX RDF
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.	CCF Trans. High Perform. Comput.	2023	DBLP DOI BibTeX RDF
18	Bernd Schmidt, Jirí Zeman	A Bending-Torsion Theory for Thin and Ultrathin Rods as a \(\boldsymbol{\Gamma}\)-Limit of Atomistic Models.	Multiscale Model. Simul.	2023	DBLP DOI BibTeX RDF
18	Christoffer Norn, Ingemar André	Atomistic simulation of protein evolution reveals sequence covariation and time-dependent fluctuations of site-specific substitution rates.	PLoS Comput. Biol.	2023	DBLP DOI BibTeX RDF
18	Rodrigo Ochoa, J. B. Brown, Thomas Fox	pyPept: a python library to generate atomistic 2D and 3D representations of peptides.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
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.	J. Cheminformatics	2023	DBLP DOI BibTeX RDF
18	Jakub Rydzewski, Ming Chen 0018, Omar Valsson	Manifold learning in atomistic simulations: a conceptual review.	Mach. Learn. Sci. Technol.	2023	DBLP DOI BibTeX RDF
18	John Isak Texas Falk, Luigi Bonati, Pietro Novelli, Michele Parrinello, Massimiliano Pontil	Transfer learning for atomistic simulations using GNNs and kernel mean embeddings.	NeurIPS	2023	DBLP BibTeX RDF
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.	SC Workshops	2023	DBLP DOI BibTeX RDF
18	Yi-Lun Liao, Tess E. Smidt	Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs.	ICLR	2023	DBLP BibTeX RDF
18	Marcel F. Langer	Machine learning for atomistic modeling: representations and thermal transport (Maschinelles Lernen für atomistische Modellierung: Repräsentationen und Wärmetransport)		2023	RDF
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].	Comput. Phys. Commun.	2022	DBLP DOI BibTeX RDF
18	Julian Braun, Bernd Schmidt	An atomistic derivation of von-Kármán plate theory.	Networks Heterog. Media	2022	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
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.	J. Chem. Inf. Model.	2022	DBLP DOI BibTeX RDF
18	Y. Chandra, S. Adhikari, S. Mukherjee, Tanmoy Mukhopadhyay	Unfolding the mechanical properties of buckypaper composites: nano- to macro-scale coupled atomistic-continuum simulations.	Eng. Comput.	2022	DBLP DOI BibTeX RDF
18	Adrian Diaz, Boyang Gu, Yang Li, Steven J. Plimpton, David L. McDowell, Youping Chen	A parallel algorithm for the concurrent atomistic-continuum methodology.	J. Comput. Phys.	2022	DBLP DOI BibTeX RDF
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).	CoRR	2022	DBLP BibTeX RDF
18	Aruna Prakash, Stefan Sandfeld	Automated analysis of continuum fields from atomistic simulations using statistical machine learning.	CoRR	2022	DBLP DOI BibTeX RDF
18	Yangshuai Wang, Hao Wang	Efficient a Posteriori Error Control of a Consistent Atomistic/Continuum Coupling Method for Two Dimensional Crystalline Defects.	CoRR	2022	DBLP DOI BibTeX RDF
18	John L. A. Gardner, Zoé Faure Beaulieu, Volker L. Deringer	Synthetic data enable experiments in atomistic machine learning.	CoRR	2022	DBLP DOI BibTeX RDF
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.	CoRR	2022	DBLP DOI BibTeX RDF
18	Yi-Lun Liao, Tess E. Smidt	Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs.	CoRR	2022	DBLP DOI BibTeX RDF
18	Markus Meuwly	Atomistic Simulations for Reactions and Spectroscopy in the Era of Machine Learning - Quo Vadis?	CoRR	2022	DBLP BibTeX RDF
18	Filippo Bigi, Kevin Huguenin-Dumittan, Michele Ceriotti, David E. Manolopoulos	A smooth basis for atomistic machine learning.	CoRR	2022	DBLP DOI BibTeX RDF
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.	CoRR	2022	DBLP DOI BibTeX RDF
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.	CoRR	2022	DBLP DOI BibTeX RDF
18	Son Tung Ngo 0002	501Y.V2 spike protein resists the neutralizing antibody in atomistic simulations.	Comput. Biol. Chem.	2022	DBLP DOI BibTeX RDF
18	Brian Edwards, Mohammad Nafar Sefiddashti, Bamin Khomami	Nonequilibrium Thermodynamics of Polymeric Liquids via Atomistic Simulation.	Entropy	2022	DBLP DOI BibTeX RDF
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.	PLoS Comput. Biol.	2022	DBLP DOI BibTeX RDF
18	Maciej Buze, Thoms E. Woolley, L. Angela Mihai	A Stochastic Framework for Atomistic Fracture.	SIAM J. Appl. Math.	2022	DBLP DOI BibTeX RDF
18	Nicole Luchetti, Letizia Chiodo, Alessandro Loppini, Simonetta Filippi	Multiscale Modeling of Ion Channels Electrophysiology: from Atomistic Description to Whole-Cell Models.	MetroInd4.0& IoT	2022	DBLP DOI BibTeX RDF
18	Kevin Bronik, Werner Muller Roa, Maxime Vassaux, Wouter Edeling, Peter V. Coveney	Automated Variance-Based Sensitivity Analysis of a Heterogeneous Atomistic-Continuum System.	ICCS (4)	2022	DBLP DOI BibTeX RDF
18	Xiangyun Lei	A Unified Framework for Data-Driven Atomistic Modeling.		2022	RDF
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.	Comput. Phys. Commun.	2021	DBLP DOI BibTeX RDF
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.	Comput. Phys. Commun.	2021	DBLP DOI BibTeX RDF
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.	IEEE Access	2021	DBLP DOI BibTeX RDF
18	Hiromitsu Shimoyama, Yasushige Yonezawa	Atomistic detailed free-energy landscape of intrinsically disordered protein studied by multi-scale divide-and-conquer molecular dynamics simulation.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
18	Xiaorong Liu, Xiping Gong, Jianhan Chen	Accelerating atomistic simulations of proteins using multiscale enhanced sampling with independent tempering.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
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.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
18	Marina Kovacevic, Igor Balaz, Domenico Marson, Erik Laurini, Branislav Jovic	Mixed-monolayer functionalized gold nanoparticles for cancer treatment: Atomistic molecular dynamics simulations study.	Biosyst.	2021	DBLP DOI BibTeX RDF
18	Tobias Morawietz, Nongnuch Artrith	Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
18	Roberto Alicandro, Giuliano Lazzaroni, Mariapia Palombaro	Derivation of Linear Elasticity for a General Class of Atomistic Energies.	SIAM J. Math. Anal.	2021	DBLP DOI BibTeX RDF
18	Leonid Komissarov, Robert Rüger, Matti Hellström, Toon Verstraelen	ParAMS: Parameter Optimization for Atomistic and Molecular Simulations.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF