| Microscopic mechanisms of equilibrium melting of a solid A Samanta, ME Tuckerman, TQ Yu, W E Science 346 (6210), 729-732, 2014 | 162 | 2014 |
| Temperature-Accelerated Method for Exploring Polymorphism in<? format?> Molecular Crystals Based on Free Energy TQ Yu, ME Tuckerman Physical review letters 107 (1), 015701, 2011 | 106 | 2011 |
| How to promote sluggish electrocyclization of 1, 3, 5-hexatrienes by captodative substitution TQ Yu, Y Fu, L Liu, QX Guo The Journal of Organic Chemistry 71 (16), 6157-6164, 2006 | 84 | 2006 |
| Quantum-chemical predictions of redox potentials of organic anions in dimethyl sulfoxide and reevaluation of bond dissociation enthalpies measured by the electrochemical methods Y Fu, L Liu, YM Wang, JN Li, TQ Yu, QX Guo The Journal of Physical Chemistry A 110 (17), 5874-5886, 2006 | 78 | 2006 |
| Measure-preserving integrators for molecular dynamics in the isothermal–isobaric ensemble derived from the Liouville operator TQ Yu, J Alejandre, R López-Rendón, GJ Martyna, ME Tuckerman Chemical Physics 370 (1-3), 294-305, 2010 | 74 | 2010 |
| Locating landmarks on high-dimensional free energy surfaces M Chen, TQ Yu, ME Tuckerman Proceedings of the National Academy of Sciences 112 (11), 3235-3240, 2015 | 66 | 2015 |
| Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions TQ Yu, PY Chen, M Chen, A Samanta, E Vanden-Eijnden, M Tuckerman The Journal of chemical physics 140 (21), 2014 | 65 | 2014 |
| Full kinetics of CO entry, internal diffusion, and exit in myoglobin from transition-path theory simulations TQ Yu, M Lapelosa, E Vanden-Eijnden, CF Abrams Journal of the American Chemical Society 137 (8), 3041-3050, 2015 | 50 | 2015 |
| Multiscale implementation of infinite-swap replica exchange molecular dynamics TQ Yu, J Lu, CF Abrams, E Vanden-Eijnden Proceedings of the National Academy of Sciences 113 (42), 11744-11749, 2016 | 47 | 2016 |
| α‐Substituent Effects on Si–H, P–H and S–H Bond Dissociation Energies Y Fu, TQ Yu, YM Wang, L Liu, QX Guo Chinese Journal of Chemistry 24 (3), 299-306, 2006 | 30 | 2006 |
| Sampling saddle points on a free energy surface A Samanta, M Chen, TQ Yu, M Tuckerman The Journal of Chemical Physics 140 (16), 2014 | 27 | 2014 |
| Kinetics of O2 Entry and Exit in Monomeric Sarcosine Oxidase via Markovian Milestoning Molecular Dynamics A Bucci, TQ Yu, E Vanden-Eijnden, CF Abrams Journal of chemical theory and computation 12 (6), 2964-2972, 2016 | 7 | 2016 |
| Intermolecular photoinduced electron-transfer processes between C60 and aniline derivatives in benzonitrile Y Pan, W Tang, T Yu, JT Wang, Y Fu, G Wang, S Yu Journal of luminescence 126 (2), 421-426, 2007 | 7 | 2007 |
| Constrained molecular dynamics in the isothermal-isobaric ensemble and its adaptation for adiabatic free energy dynamics TQ Yu, ME Tuckerman The European Physical Journal Special Topics 200 (1), 183-209, 2011 | 6 | 2011 |
| Markovian Milestoning for Computing Entry, Exit, and Internal Diffusion Rates of Ligands in Proteins TQ Yu, A Bucci, E Vanden-Eijnden, C Abrams Biophysical Journal 108 (2), 216a, 2015 | 2 | 2015 |
| Algorithms for the exploration of rugged energy landscapes and construction of free energy hypersurfaces in complex systems ME Tuckerman, TQ Yu, A Samanta, PY Chen ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 248, 2014 | | 2014 |
| Atomistic simulations of melting and solidification using temperature accelerated molecular dynamics TQ Yu, A Samanta, M Tuckerman, E Vanden-Eijnden Bulletin of the American Physical Society 58, 2013 | | 2013 |
| Temperature and rate sensitivity of melting in Cu A Samanta, TQ Yu APS March Meeting Abstracts, 2013 | | 2013 |
| Exploring the free energy landscapes of biomolecules and crystalline polymorphs ME Chen, TQE Yu, ME Cuendet, ME Tuckerman ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 244, 2012 | | 2012 |
| Exploring crystalline polymorphism: A novel method based on free energy surface TQ Yu, M Tuckerman ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 241, 2011 | | 2011 |
