Henri Orland - Related publications

Institute of Theoretical Physics CEA Saclay 
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Jas GS, Childs EW, Middaugh CR, Kuczera K. Dissecting Multiple Pathways in the Relaxation Dynamics of Helix <==> Coil Transitions with Optimum Dimensionality Reduction. Biomolecules. 11. PMID 34572564 DOI: 10.3390/biom11091351   
2021 Li C, Voth GA. Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory. The Journal of Physical Chemistry. B. PMID 34520198 DOI: 10.1021/acs.jpcb.1c05992   
2021 Ozsipahi M, Akkus Y, Nguyen CT, Beskok A. Energy-Based Interface Detection for Phase Change Processes of Monatomic Fluids in Nanoconfinements. The Journal of Physical Chemistry Letters. 8397-8403. PMID 34435788 DOI: 10.1021/acs.jpclett.1c02517   
2021 Walker CC, Meek GA, Fobe TL, Shirts MR. Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure. Journal of Chemical Theory and Computation. PMID 34495659 DOI: 10.1021/acs.jctc.1c00528   
2021 Zobel JP, González L. The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes. Jacs Au. 1: 1116-1140. PMID 34467353 DOI: 10.1021/jacsau.1c00252   
2021 Rumble CA, Vauthey E. Molecular Dynamics Simulations of Bimolecular Electron Transfer: the Distance-Dependent Electronic Coupling. The Journal of Physical Chemistry. B. PMID 34519508 DOI: 10.1021/acs.jpcb.1c05013   
2021 Sanzaro S, Bongiorno C, Badalà P, Bassi A, Deretzis I, Enachescu M, Franco G, Fisicaro G, Vasquez P, Alberti A, La Magna A. Simulations of the Ultra-Fast Kinetics in Ni-Si-C Ternary Systems under Laser Irradiation. Materials (Basel, Switzerland). 14. PMID 34443290 DOI: 10.3390/ma14164769   
2021 Matsumoto RA, Thompson MW, Vuong VQ, Zhang W, Shinohara Y, van Duin ACT, Kent PRC, Irle S, Egami T, Cummings PT. Investigating the Accuracy of Water Models through the Van Hove Correlation Function. Journal of Chemical Theory and Computation. PMID 34516134 DOI: 10.1021/acs.jctc.1c00637   
2021 Molina A, Kumar S, Karpitschka S, Prakash M. Droplet tilings for rapid exploration of spatially constrained many-body systems. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 34417307 DOI: 10.1073/pnas.2020014118   
2021 Pieroni C, Agostini F. Nonadiabatic Dynamics with Coupled Trajectories. Journal of Chemical Theory and Computation. 17: 5969-5991. PMID 34506154 DOI: 10.1021/acs.jctc.1c00438   
2021 Edwards BJ, Nafar Sefiddashti MH, Khomami B. A method for calculating the nonequilibrium entropy of a flowing polymer melt via atomistic simulation. The Journal of Chemical Physics. 155: 111101. PMID 34551537 DOI: 10.1063/5.0056547   
2021 Paul A, Samantray S, Anteghini M, Khaled M, Strodel B. Thermodynamics and kinetics of the amyloid-β peptide revealed by Markov state models based on MD data in agreement with experiment. Chemical Science. 12: 6652-6669. PMID 34040740 DOI: 10.1039/d0sc04657d   
2021 Nguyen MT, Rousseau R, Paviet PD, Glezakou VA. Actinide Molten Salts: A Machine-Learning Potential Molecular Dynamics Study. Acs Applied Materials & Interfaces. PMID 34494435 DOI: 10.1021/acsami.1c11358   
2021 Shea-Blymyer C, Roy S, Jantzen B. A General Metric for the Similarity of Both Stochastic and Deterministic System Dynamics. Entropy (Basel, Switzerland). 23. PMID 34573815 DOI: 10.3390/e23091191   
2021 Kolimi N, Pabbathi A, Saikia N, Ding F, Sanabria H, Alper J. Out-of-Equilibrium Biophysical Chemistry: The Case for Multidimensional, Integrated Single-Molecule Approaches. The Journal of Physical Chemistry. B. PMID 34506140 DOI: 10.1021/acs.jpcb.1c02424   
2021 Cheung EA, Nguyen H, Tang H, Stampfl APJ, Avdeev M, Meng YS, Sharma N, de Souza NR. Structure and Dynamics in Mg-Stabilized γ-NaPO. Journal of the American Chemical Society. PMID 34610744 DOI: 10.1021/jacs.1c06905   
2021 Yuan T, Farmahini AH, Sarkisov L. Application of the dynamic mean field theory to fluid transport in slit pores. The Journal of Chemical Physics. 155: 074702. PMID 34418941 DOI: 10.1063/5.0060776   
2021 Singh A, Incardona P, Sbalzarini IF. A C++ expression system for partial differential equations enables generic simulations of biological hydrodynamics. The European Physical Journal. E, Soft Matter. 44: 117. PMID 34554349 DOI: 10.1140/epje/s10189-021-00121-x   
2021 Finkelstein J, Smith JS, Mniszewski SM, Barros K, Negre CFA, Rubensson EH, Niklasson AMN. Quantum-Based Molecular Dynamics Simulations Using Tensor Cores. Journal of Chemical Theory and Computation. PMID 34595916 DOI: 10.1021/acs.jctc.1c00726   
2021 Kubincová A, Riniker S, Hünenberger PH. Solvent-scaling as an alternative to coarse-graining in adaptive-resolution simulations: The adaptive solvent-scaling (AdSoS) scheme. The Journal of Chemical Physics. 155: 094107. PMID 34496576 DOI: 10.1063/5.0057384   
2021 Gallegos A, Ong GMC, Wu J. Thermodynamic non-ideality in charge regulation of weak polyelectrolytes. Soft Matter. PMID 34596201 DOI: 10.1039/d1sm00848j   
2021 Kapteijns G, Richard D, Bouchbinder E, Schrøder TB, Dyre JC, Lerner E. Does mesoscopic elasticity control viscous slowing down in glassforming liquids? The Journal of Chemical Physics. 155: 074502. PMID 34418936 DOI: 10.1063/5.0051193   
2021 Binyaminov H, Abdullah F, Zargarzadeh L, Elliott JAW. Thermodynamic Investigation of Droplet-Droplet and Bubble-Droplet Equilibrium in an Immiscible Medium. The Journal of Physical Chemistry. B. 125: 8636-8651. PMID 34310143 DOI: 10.1021/acs.jpcb.1c02877   
2021 Lai YC. Finding nonlinear system equations and complex network structures from data: A sparse optimization approach. Chaos (Woodbury, N.Y.). 31: 082101. PMID 34470223 DOI: 10.1063/5.0062042   
2021 Wang A, Zhang Z, Lei X, Xia Y, Sun L. All-Weather Thermal Simulation Methods for Concrete Maglev Bridge Based on Structural and Meteorological Monitoring Data. Sensors (Basel, Switzerland). 21. PMID 34502680 DOI: 10.3390/s21175789   
2021 Gelin MF, Velardo A, Borrelli R. Efficient quantum dynamics simulations of complex molecular systems: A unified treatment of dynamic and static disorder. The Journal of Chemical Physics. 155: 134102. PMID 34624969 DOI: 10.1063/5.0065896   
2021 Chiangraeng N, Armstrong M, Manokruang K, Lee VS, Jiranusornkul S, Nimmanpipug P. Characteristic Structural Knowledge for Morphological Identification and Classification in Meso-Scale Simulations Using Principal Component Analysis. Polymers. 13. PMID 34451122 DOI: 10.3390/polym13162581   
2021 Wang L, O'Mara ML. Effect of the Force Field on Molecular Dynamics Simulations of the Multidrug Efflux Protein P-Glycoprotein. Journal of Chemical Theory and Computation. PMID 34506133 DOI: 10.1021/acs.jctc.1c00414   
2021 Sharpe DJ, Wales DJ. Numerical analysis of first-passage processes in finite Markov chains exhibiting metastability. Physical Review. E. 104: 015301. PMID 34412280 DOI: 10.1103/PhysRevE.104.015301   
2021 Chen H, Yong EH. Energy cost study for controlling complex social networks with conformity behavior. Physical Review. E. 104: 014301. PMID 34412279 DOI: 10.1103/PhysRevE.104.014301   
2021 Jiang XZ, Luo KH, Ventikos Y. Understanding the Role of Endothelial Glycocalyx in Mechanotransduction via Computational Simulation: A Mini Review. Frontiers in Cell and Developmental Biology. 9: 732815. PMID 34485313 DOI: 10.3389/fcell.2021.732815   
2021 Guan Y, Brunton SL, Novosselov I. Sparse nonlinear models of chaotic electroconvection. Royal Society Open Science. 8: 202367. PMID 34430040 DOI: 10.1098/rsos.202367   
2021 Liu G, Huang Z, Wu X, Liang Z, Hong F, Su X. Modelling and Analysis of the Epidemic Model under Pulse Charging in Wireless Rechargeable Sensor Networks. Entropy (Basel, Switzerland). 23. PMID 34441067 DOI: 10.3390/e23080927   
2021 Peter EK, Manstein DJ, Shea JE, Schug A. CORE-MD II: A fast, adaptive, and accurate enhanced sampling method. The Journal of Chemical Physics. 155: 104114. PMID 34525829 DOI: 10.1063/5.0063664   
2021 Suchan J, Azam S. Development of BAS2 for determination of evaporative fluxes. Methodsx. 8: 101424. PMID 34430319 DOI: 10.1016/j.mex.2021.101424   
2021 Morgan BE. Self-consistent, high-order spatial profiles in a model for two-fluid turbulent mixing. Physical Review. E. 104: 015107. PMID 34412370 DOI: 10.1103/PhysRevE.104.015107   
2021 Fang J, Hu L, Dong J, Li H, Wang H, Zhao H, Zhang Y, Liu M. Predicting scalar coupling constants by graph angle-attention neural network. Scientific Reports. 11: 18686. PMID 34548513 DOI: 10.1038/s41598-021-97146-1   
2021 Gu X, Yao J. Aeroacoustic prediction for cooling fan using convolution quadrature boundary element method. The Journal of the Acoustical Society of America. 150: 1912. PMID 34598641 DOI: 10.1121/10.0006111   
2021 Berthier L. Self-Induced Heterogeneity in Deeply Supercooled Liquids. Physical Review Letters. 127: 088002. PMID 34477435 DOI: 10.1103/PhysRevLett.127.088002   
2021 Hicks A, MacAinsh M, Zhou HX. Removing Thermostat Distortions of Protein Dynamics in Constant-Temperature Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. PMID 34464112 DOI: 10.1021/acs.jctc.1c00448   
2021 Cavalcante LSR, Daemen LL, Goldman N, Moulé AJ. Davis Computational Spectroscopy Workflow-From Structure to Spectra. Journal of Chemical Information and Modeling. PMID 34449225 DOI: 10.1021/acs.jcim.1c00688   
2021 Singer PM, Parambathu AV, Pinheiro Dos Santos TJ, Liu Y, Alemany LB, Hirasaki GJ, Chapman WG, Asthagiri D. Predicting H NMR relaxation in Gd-aqua using molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 23: 20974-20984. PMID 34518855 DOI: 10.1039/d1cp03356e   
2021 Nazir U, Sohail M, Ali U, Sherif EM, Park C, Lee JR, Selim MM, Thounthong P. Applications of Cattaneo-Christov fluxes on modelling the boundary value problem of Prandtl fluid comprising variable properties. Scientific Reports. 11: 17837. PMID 34497311 DOI: 10.1038/s41598-021-97420-2   
2021 Sang J, Wei F, Dong X. Gas adsorption and separation in metal-organic frameworks by PC-SAFT based density functional theory. The Journal of Chemical Physics. 155: 124113. PMID 34598591 DOI: 10.1063/5.0067172   
2021 Bernard D, Piroli L. Entanglement distribution in the quantum symmetric simple exclusion process. Physical Review. E. 104: 014146. PMID 34412369 DOI: 10.1103/PhysRevE.104.014146   
2021 Khan MS, Samreen M, Aydi H, De la Sen M. Qualitative analysis of a discrete-time phytoplankton-zooplankton model with Holling type-II response and toxicity. Advances in Difference Equations. 2021: 443. PMID 34659387 DOI: 10.1186/s13662-021-03599-z   
2021 Rauber D, Philippi F, Kuttich B, Becker J, Kraus T, Hunt P, Welton T, Hempelmann R, Kay CWM. Curled cation structures accelerate the dynamics of ionic liquids. Physical Chemistry Chemical Physics : Pccp. PMID 34522943 DOI: 10.1039/d1cp02889h   
2021 Boyle GJ, Thévenet M, Chappell J, Garland JM, Loisch G, Osterhoff J, D'Arcy R. Reduced model of plasma evolution in hydrogen discharge capillary plasmas. Physical Review. E. 104: 015211. PMID 34412295 DOI: 10.1103/PhysRevE.104.015211   
2021 Mohammadi MA, Farajollahi M, Yousefi-Koma A. Dynamic analysis of a micro-cantilever beam in noncontact mode: Classic and strain gradient theories. Microscopy Research and Technique. PMID 34432344 DOI: 10.1002/jemt.23909   
2021 Nino DF, Milstein JN. Estimating the Dynamic Range of Quantitative Single-Molecule Localization Microscopy. Biophysical Journal. PMID 34437847 DOI: 10.1016/j.bpj.2021.08.024