☰

Mark E. Tuckerman - Publications

Affiliations: 
New York University, New York, NY, United States 
Area:
Molecular Dynamics Simulation, Molecular Simulation, Quantum Mechanics
Website:
https://as.nyu.edu/content/nyu-as/as/faculty/mark-e-tuckerman.html
Tree Info Similar researchers PubMed Report error

126 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Bajpai S, Petkov BK, Tong M, Abreu CRA, Nair NN, Tuckerman ME. An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package. Journal of Computational Chemistry. PMID 37464902 DOI: 10.1002/jcc.27182  0.344
2022 Spittle S, Poe D, Doherty B, Kolodziej C, Heroux L, Haque MA, Squire H, Cosby T, Zhang Y, Fraenza C, Bhattacharyya S, Tyagi M, Peng J, Elgammal RA, Zawodzinski T, ... Tuckerman M, et al. Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents. Nature Communications. 13: 219. PMID 35017478 DOI: 10.1038/s41467-021-27842-z  0.306
2021 Atsango AO, Tuckerman ME, Markland TE. Characterizing and Contrasting Structural Proton Transport Mechanisms in Azole Hydrogen Bond Networks Using Molecular Dynamics. The Journal of Physical Chemistry Letters. 8749-8756. PMID 34478302 DOI: 10.1021/acs.jpclett.1c02266  0.634
2020 Abreu CRA, Tuckerman ME. Molecular Dynamics with Very Large Time Steps for the Calculation of Solvation Free Energies. Journal of Chemical Theory and Computation. PMID 33197180 DOI: 10.1021/acs.jctc.0c00698  0.377
2020 Song H, Vogt-Maranto L, Wiscons R, Matzger AJ, Tuckerman ME. Generating Cocrystal Polymorphs with Information Entropy Driven by Molecular Dynamics-Based Enhanced Sampling. The Journal of Physical Chemistry Letters. 9751-9758. PMID 33141590 DOI: 10.1021/acs.jpclett.0c02647  0.317
2020 Long Z, Atsango AO, Napoli JA, Markland TE, Tuckerman ME. Elucidating the Proton Transport Pathways in Liquid Imidazole with First-principles Molecular Dynamics. The Journal of Physical Chemistry Letters. PMID 32633523 DOI: 10.1021/Acs.Jpclett.0C01744  0.639
2020 Cendagorta JR, Tolpin J, Schneider E, Topper RQ, Tuckerman ME. Comparison of the Performance of Machine Learning Models in Representing High-Dimensional Free Energy Surfaces and Generating Observables. The Journal of Physical Chemistry. B. PMID 32275148 DOI: 10.1021/acs.jpcb.0c01218  0.732
2019 Albaugh A, Tuckerman ME, Head-Gordon T. Combining Iteration-Free Polarization with Large Time Step Stochastic-Isokinetic Integration. Journal of Chemical Theory and Computation. PMID 30830768 DOI: 10.1021/Acs.Jctc.9B00072  0.33
2018 Cuendet MA, Margul DT, Schneider E, Vogt-Maranto L, Tuckerman ME. Endpoint-restricted adiabatic free energy dynamics approach for the exploration of biomolecular conformational equilibria. The Journal of Chemical Physics. 149: 072316. PMID 30134695 DOI: 10.1063/1.5027479  0.343
2018 Chen PY, Tuckerman ME. Molecular dynamics based enhanced sampling of collective variables with very large time steps. The Journal of Chemical Physics. 148: 024106. PMID 29331137 DOI: 10.1063/1.4999447  0.377
2017 Schneider E, Dai L, Topper RQ, Drechsel-Grau C, Tuckerman ME. Stochastic Neural Network Approach for Learning High-Dimensional Free Energy Surfaces. Physical Review Letters. 119: 150601. PMID 29077427 DOI: 10.1103/Physrevlett.119.150601  0.717
2016 Cendagorta JR, Powers A, Hele TJ, Marsalek O, Bačić Z, Tuckerman ME. Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates. Physical Chemistry Chemical Physics : Pccp. PMID 27849073 DOI: 10.1039/C6Cp05968F  0.661
2016 Kreis K, Tuckerman ME, Donadio D, Kremer K, Potestio R. From classical to quantum and back: A Hamiltonian scheme for adaptive multi-resolution classical/path integral simulations. Journal of Chemical Theory and Computation. PMID 27214610 DOI: 10.1021/Acs.Jctc.6B00242  0.549
2016 Margul DT, Tuckerman ME. A stochastic, resonance-free multiple time-step algorithm for polarizable models that permits very large time steps. Journal of Chemical Theory and Computation. PMID 27054809 DOI: 10.1021/acs.jctc.6b00188  0.326
2016 Zhu Q, Shtukenberg AG, Carter DJ, Yu TQ, Yang J, Chen M, Raiteri P, Oganov AR, Pokroy B, Polishchuk I, Bygrave PJ, Day GM, Rohl AL, Tuckerman ME, Kahr B. Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles". Journal of the American Chemical Society. PMID 26986837 DOI: 10.1021/Jacs.6B01120  0.453
2016 Powers A, Marsalek O, Xu M, Ulivi L, Colognesi D, Tuckerman ME, Bacic Z. Impact of the Condensed-Phase Environment on the Translation-Rotation Eigenstates and Spectra of a Hydrogen Molecule in Clathrate Hydrates. The Journal of Physical Chemistry Letters. PMID 26727217 DOI: 10.1021/Acs.Jpclett.5B02611  0.645
2015 Chen M, Yu TQ, Tuckerman ME. Locating landmarks on high-dimensional free energy surfaces. Proceedings of the National Academy of Sciences of the United States of America. 112: 3235-40. PMID 25737545 DOI: 10.1073/pnas.1418241112  0.552
2015 Chen M, Yu TQ, Tuckerman ME. Locating landmarks on high-dimensional free energy surfaces Proceedings of the National Academy of Sciences of the United States of America. 112: 3235-3240. DOI: 10.1073/pnas.1418241112  0.52
2014 Cuendet MA, Tuckerman ME. Free Energy Reconstruction from Metadynamics or Adiabatic Free Energy Dynamics Simulations. Journal of Chemical Theory and Computation. 10: 2975-86. PMID 26588271 DOI: 10.1021/ct500012b  0.339
2014 Marsalek O, Chen PY, Dupuis R, Benoit M, Méheut M, Bačić Z, Tuckerman ME. Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics. Journal of Chemical Theory and Computation. 10: 1440-53. PMID 26580362 DOI: 10.1021/Ct400911M  0.676
2014 Samanta A, Tuckerman ME, Yu TQ, E W. Microscopic mechanisms of equilibrium melting of a solid. Science (New York, N.Y.). 346: 729-32. PMID 25378619 DOI: 10.1126/Science.1253810  0.495
2014 Yu TQ, Chen PY, Chen M, Samanta A, Vanden-Eijnden E, Tuckerman M. Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions. The Journal of Chemical Physics. 140: 214109. PMID 24907992 DOI: 10.1063/1.4878665  0.606
2014 Samanta A, Chen M, Yu TQ, Tuckerman M, E W. Sampling saddle points on a free energy surface. The Journal of Chemical Physics. 140: 164109. PMID 24784255 DOI: 10.1063/1.4869980  0.631
2014 Tzanov AT, Cuendet MA, Tuckerman ME. How accurately do current force fields predict experimental peptide conformations? An adiabatic free energy dynamics study Journal of Physical Chemistry B. 118: 6539-6552. PMID 24620905 DOI: 10.1021/jp500193w  0.754
2014 Cuendet MA, Tuckerman ME. Free energy reconstruction from metadynamics or adiabatic free energy dynamics simulations Journal of Chemical Theory and Computation. 10: 2975-2986. DOI: 10.1021/ct500012b  0.305
2014 Marsalek O, Chen PY, Dupuis R, Benoit M, Méheut M, Bačić Z, Tuckerman ME. Efficient calculation of free energy differences associated with isotopic substitution using path-integral molecular dynamics Journal of Chemical Theory and Computation. 10: 1440-1453. DOI: 10.1021/ct400911m  0.71
2012 Cuendet MA, Tuckerman ME. Alchemical Free Energy Differences in Flexible Molecules from Thermodynamic Integration or Free Energy Perturbation Combined with Driven Adiabatic Dynamics. Journal of Chemical Theory and Computation. 8: 3504-12. PMID 26592999 DOI: 10.1021/ct300090z  0.359
2012 Ma Z, Zhang Y, Tuckerman ME. Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections. The Journal of Chemical Physics. 137: 044506. PMID 22852630 DOI: 10.1063/1.4736712  0.415
2012 Chen M, Cuendet MA, Tuckerman ME. Heating and flooding: A unified approach for rapid generation of free energy surfaces Journal of Chemical Physics. 137. PMID 22803523 DOI: 10.1063/1.4733389  0.377
2012 Cuendet MA, Tuckerman ME. Alchemical free energy differences in flexible molecules from thermodynamic integration or free energy perturbation combined with driven adiabatic dynamics Journal of Chemical Theory and Computation. 8: 3504-3512. DOI: 10.1021/ct300090z  0.338
2012 Tuckerman ME, Zhang Y. Ab Initio Molecular Dynamics Studies of Conjugated Dienes on Semiconductor Surfaces Functionalization of Semiconductor Surfaces. 233-276. DOI: 10.1002/9781118199770.ch9  0.47
2011 Pérez A, Tuckerman ME. Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes. The Journal of Chemical Physics. 135: 064104. PMID 21842923 DOI: 10.1063/1.3609120  0.336
2011 Yu TQ, Tuckerman ME. Temperature-accelerated method for exploring polymorphism in molecular crystals based on free energy. Physical Review Letters. 107: 015701. PMID 21797550 DOI: 10.1103/PhysRevLett.107.015701  0.553
2011 Yu TQ, Tuckerman ME. Constrained molecular dynamics in the isothermal-isobaric ensemble and its adaptation for adiabatic free energy dynamics European Physical Journal: Special Topics. 200: 183-209. DOI: 10.1140/epjst/e2011-01524-x  0.611
2011 Yu TQ, Tuckerman ME. Temperature-accelerated method for exploring polymorphism in molecular crystals based on free energy Physical Review Letters. 107. DOI: 10.1103/PhysRevLett.107.015701  0.515
2011 Zhang Y, Tuckerman ME. On the use of the SiC(100)-c(2×2) surface as a substrate for the creation of ordered organic-semiconductor interfaces Journal of Physical Chemistry Letters. 2: 1814-1819. DOI: 10.1021/Jz200750B  0.439
2010 Ma Z, Tuckerman M. Constant pressure ab initio molecular dynamics with discrete variable representation basis sets Journal of Chemical Physics. 133. PMID 21073216 DOI: 10.1063/1.3499812  0.438
2010 Tuckerman ME, Chandra A, Marx D. A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases Journal of Chemical Physics. 133. PMID 20886925 DOI: 10.1063/1.3474625  0.514
2010 Marx D, Chandra A, Tuckerman ME. Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton. Chemical Reviews. 110: 2174-216. PMID 20170203 DOI: 10.1021/Cr900233F  0.427
2010 Marx D, Chandra A, Tuckerman ME. Aqueous basic solutions: Hydroxide solvation, structural diffusion, and comparison to the hydrated proton Chemical Reviews. 110: 2174-2216. DOI: 10.1021/cr900233f  0.427
2010 Yu TQ, Alejandre J, López-Rendón R, Martyna GJ, Tuckerman ME. Measure-preserving integrators for molecular dynamics in the isothermal-isobaric ensemble derived from the Liouville operator Chemical Physics. 370: 294-305. DOI: 10.1016/J.Chemphys.2010.02.014  0.683
2009 Pérez A, Tuckerman ME, Müser MH. A comparative study of the centroid and ring-polymer molecular dynamics methods for approximating quantum time correlation functions from path integrals. The Journal of Chemical Physics. 130: 184105. PMID 19449906 DOI: 10.1063/1.3126950  0.325
2009 Lee HS, Tuckerman ME. Ab initio molecular dynamics studies of the liquid-vapor interface of an HC1 solution Journal of Physical Chemistry A. 113: 2144-2151. PMID 19195992 DOI: 10.1021/jp809236c  0.322
2008 Abrams JB, Tuckerman ME. Efficient and direct generation of multidimensional free energy surfaces via adiabatic dynamics without coordinate transformations. The Journal of Physical Chemistry. B. 112: 15742-57. PMID 19367870 DOI: 10.1021/Jp805039U  0.822
2008 Bohm E, Bhatele A, Kalé LV, Tuckerman ME, Kumar S, Gunnels JA, Martyna GJ. Fine-grained parallelization of the Car-Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer Ibm Journal of Research and Development. 52: 159-176. DOI: 10.1147/Rd.521.0159  0.589
2008 Abrams JB, Tuckerman ME. Efficient and direct generation of multidimensional free energy surfaces via adiabatic dynamics without coordinate transformations Journal of Physical Chemistry B. 112: 15742-15757. DOI: 10.1021/jp805039u  0.806
2008 Lee HS, Tuckerman ME. The structure and proton transport mechanisms in the superprotonic phase of CSH2PO4: An ab initio molecular dynamics study Journal of Physical Chemistry C. 112: 9917-9930. DOI: 10.1021/Jp800342Y  0.312
2007 Chandra A, Tuckerman ME, Marx D. Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions. Physical Review Letters. 99: 145901. PMID 17930688 DOI: 10.1103/Physrevlett.99.145901  0.488
2007 Lee HS, Tuckerman ME. Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit. The Journal of Chemical Physics. 126: 164501. PMID 17477608 DOI: 10.1063/1.2718521  0.338
2007 Minary P, Tuckerman ME, Martyna GJ. Dynamical spatial warping: A novel method for the conformational sampling of biophysical structure Siam Journal On Scientific Computing. 30: 2055-2083. DOI: 10.1137/070686706  0.77
2007 Chandra A, Tuckerman ME, Marx D. Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions Physical Review Letters. 99. DOI: 10.1103/PhysRevLett.99.145901  0.424
2006 Abrams JB, Rosso L, Tuckerman ME. Efficient and precise solvation free energies via alchemical adiabatic molecular dynamics. The Journal of Chemical Physics. 125: 074115. PMID 16942330 DOI: 10.1063/1.2232082  0.816
2006 Tuckerman ME, Chandra A, Marx D. Structure and dynamics of OH-(aq). Accounts of Chemical Research. 39: 151-8. PMID 16489735 DOI: 10.1021/Ar040207N  0.477
2006 Tuckerman ME, Alejandre J, López-Rendón R, Jochim AL, Martyna GJ. A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal-isobaric ensemble Journal of Physics a: Mathematical and General. 39: 5629-5651. DOI: 10.1088/0305-4470/39/19/S18  0.599
2006 Abrams JB, Rosso L, Tuckerman ME. Efficient and precise solvation free energies via alchemical adiabatic molecular dynamics Journal of Chemical Physics. 125. DOI: 10.1063/1.2232082  0.812
2006 Tuckerman ME, Chandra A, Marx D. Structure and dynamics of OH - (aq) Accounts of Chemical Research. 39: 151-158. DOI: 10.1021/ar040207n  0.496
2006 Abrams JB, Tuckerman ME, Martyna GJ. Equilibrium statistical mechanics, non-hamiltonian molecular dynamics, and novel applications from resonance-free timesteps to adiabatic free energy dynamics Lecture Notes in Physics. 703: 139-192. DOI: 10.1007/3-540-35273-2_5  0.811
2005 Rosso L, Abrams JB, Tuckerman ME. Mapping the backbone dihedral free-energy surfaces in small peptides in solution using adiabatic free-energy dynamics Journal of Physical Chemistry B. 109: 4162-4167. PMID 16851477 DOI: 10.1021/Jp045399I  0.797
2005 Lee HS, Tuckerman ME, Martyna GJ. Efficient evaluation of nonlocal pseudopotentials via Euler exponential spline interpolation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1827-35. PMID 16144012 DOI: 10.1002/Cphc.200500123  0.573
2005 Iftimie R, Tuckerman ME. Decomposing total IR spectra of aqueous systems into solute and solvent contributions: a computational approach using maximally localized Wannier orbitals. The Journal of Chemical Physics. 122: 214508. PMID 15974755 DOI: 10.1063/1.1908950  0.328
2005 Iftimie R, Minary P, Tuckerman ME. Ab initio molecular dynamics: Concepts, recent developments, and future trends Proceedings of the National Academy of Sciences of the United States of America. 102: 6654-6659. PMID 15870204 DOI: 10.1073/Pnas.0500193102  0.722
2005 Minary P, Tuckerman ME. Reaction mechanism of cis-1,3-butadiene addition to the Si(100)-2 x 1 surface. Journal of the American Chemical Society. 127: 1110-1. PMID 15669844 DOI: 10.1021/Ja046934V  0.674
2005 Minary P, Tuckerman ME. Reaction mechanism of cis-1,3-butadiene addition to the Si(100)-2 x 1 surface Journal of the American Chemical Society. 127: 1110-1111. DOI: 10.1021/ja046934v  0.623
2005 Lee HS, Tuckerman ME, Martyna GJ. Efficient evaluation of nonlocal pseudopotentials via euler exponential spline interpolation Chemphyschem. 6: 1827-1835. DOI: 10.1002/cphc.200500123  0.494
2004 Mináry P, Morrone JA, Yarne DA, Tuckerman ME, Martyna GJ. Long range interactions on wires: a reciprocal space based formalism. The Journal of Chemical Physics. 121: 11949-56. PMID 15634157 DOI: 10.1063/1.1806403  0.748
2004 Minary P, Tuckerman ME, Martyna GJ. Long time molecular dynamics for enhanced conformational sampling in biomolecular systems Physical Review Letters. 93: 150201-1-150201-4. PMID 15524853 DOI: 10.1103/Physrevlett.93.150201  0.779
2004 Minary P, Tuckerman ME. Reaction pathway of the [4 + 2] Diels-Alder adduct formation on Si(100)-2 x 1. Journal of the American Chemical Society. 126: 13920-1. PMID 15506742 DOI: 10.1021/Ja046522M  0.682
2004 Vadali RV, Shi Y, Kumar S, Kale LV, Tuckerman ME, Martyna GJ. Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers. Journal of Computational Chemistry. 25: 2006-22. PMID 15473008 DOI: 10.1002/jcc.20113  0.643
2004 Iftimie R, Thomas JW, Tuckerman ME. On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics. The Journal of Chemical Physics. 120: 2169-81. PMID 15268355 DOI: 10.1063/1.1636697  0.315
2004 Rosso L, Tuckerman ME. Solid-state proton conduction: An ab initio molecular dynamics investigation of ammonium perchlorate doped with neutral ammonia Pure and Applied Chemistry. 76: 49-61. DOI: 10.1351/Pac200476010049  0.584
2004 Thomas JW, Iftimie R, Tuckerman ME. Field theoretic approach to dynamical orbital localization in ab initio molecular dynamics Physical Review B. 69: 125105. DOI: 10.1103/Physrevb.69.125105  0.312
2004 Mináry P, Morrone JA, Yame DA, Tuckerman ME, Martyna GJ. Long range interactions on wires: A reciprocal space based formalism Journal of Chemical Physics. 121: 11949-11956. DOI: 10.1063/1.1806403  0.716
2004 Minary P, Tuckerman ME. Reaction pathway of the [4 + 2] diels-alder adduct formation on Si(100)-2x1 Journal of the American Chemical Society. 126: 13920-13921. DOI: 10.1021/ja046522m  0.605
2004 Vadali RV, Shi Y, Kumar S, Kale LV, Tuckerman ME, Martyna GJ. Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers Journal of Computational Chemistry. 25: 2006-2022. DOI: 10.1002/jcc.20113  0.565
2003 Zhu Z, Schuster DI, Tuckerman ME. Molecular dynamics study of the connection between flap closing and binding of fullerene-based inhibitors of the HIV-1 protease. Biochemistry. 42: 1326-33. PMID 12564936 DOI: 10.1021/Bi020496S  0.47
2003 Minary P, Martyna GJ, Tuckerman ME. Algorithms and novel applications based on the isokinetic ensemble. II. Ab initio molecular dynamics Journal of Chemical Physics. 118: 2527-2538. DOI: 10.1063/1.1534583  0.793
2003 Minary P, Martyna GJ, Tuckerman ME. Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics Journal of Chemical Physics. 118: 2510-2526. DOI: 10.1063/1.1534582  0.78
2003 Rosso L, Tuckerman ME. Direct evidence of an anomalous charge transport mechanism in ammonium perchlorate crystal in an ammonia-rich atmosphere from first-principles molecular dynamics Solid State Ionics. 161: 219-229. DOI: 10.1016/S0167-2738(03)00273-X  0.571
2002 Tuckerman ME, Marx D, Parrinello M. The nature and transport mechanism of hydrated hydroxide ions in aqueous solution Nature. 417: 925-929. PMID 12087398 DOI: 10.1038/Nature00797  0.566
2002 Zhu Z, Tuckerman ME, Samuelson SO, Martyna GJ. Using novel variable transformations to enhance conformational sampling in molecular dynamics Physical Review Letters. 88: 1002011-1002014. PMID 11909330 DOI: 10.1103/Physrevlett.88.100201  0.696
2002 Rosso L, Tuckerman ME. An adiabatic molecular dynamics method for the calculation of free energy profiles Molecular Simulation. 28: 91-112. DOI: 10.1080/08927020211977  0.656
2002 Mináry P, Tuckerman ME, Pihakari KA, Martyna GJ. A new reciprocal space based treatment of long range interactions on surfaces Journal of Chemical Physics. 116: 5351-5362. DOI: 10.1063/1.1453397  0.744
2002 Rosso L, Mináry P, Zhu Z, Tuckerman ME. On the use of the adiabatic molecular dynamics technique in the calculation of free energy profiles Journal of Chemical Physics. 116: 4389-4402. DOI: 10.1063/1.1448491  0.821
2002 Zhu Z, Tuckerman ME. Ab initio molecular dynamics investigation of the concentration dependence of charged defect transport in basic solutions via calculation of the infrared spectrum Journal of Physical Chemistry B. 106: 8009-8018. DOI: 10.1021/Jp020866M  0.503
2001 Tuckerman ME, Marx D. Heavy-atom skeleton quantization and proton tunneling in "intermediate-barrier" hydrogen bonds. Physical Review Letters. 86: 4946-9. PMID 11384388 DOI: 10.1103/Physrevlett.86.4946  0.465
2001 Yarne DA, Tuckerman ME, Martyna GJ. A dual length scale method for plane-wave-based, simulation studies of chemical systems modeled using mixed ab initio/empirical force field descriptions Journal of Chemical Physics. 115: 3531-3539. DOI: 10.1063/1.1383795  0.572
2001 Tuckerman ME, Liu Y, Ciccotti G, Martyna GJ. Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems Journal of Chemical Physics. 115: 1678-1702. DOI: 10.1063/1.1378321  0.597
2001 Ciccotti G, Martyna GJ, Melchionna S, Tuckerman ME. Constrained isothermal-isobaric molecular dynamics with full atomic virial Journal of Physical Chemistry B. 105: 6710-6715. DOI: 10.1021/Jp010601S  0.58
2000 Marx D, Tuckerman ME, Parrinello M. Solvated excess protons in water: quantum effects on the hydration structure Journal of Physics: Condensed Matter. 12: 153-159. DOI: 10.1088/0953-8984/12/8A/317  0.585
2000 Tuckerman ME, Martyna GJ. Understanding Modern Molecular Dynamics: Techniques and Applications Journal of Physical Chemistry B. 104: 159-178. DOI: 10.1021/Jp992433Y  0.636
2000 Tuckerman ME, Yarne DA, Samuelson SO, Hughes AL, Martyna GJ. Exploiting multiple levels of parallelism in molecular dynamics based calculations via modern techniques and software paradigms on distributed memory computers Computer Physics Communications. 128: 333-376. DOI: 10.1016/S0010-4655(00)00077-1  0.596
2000 Mundy CJ, Balasubramanian S, Bagchi K, Tuckerman ME, Martyna GJ, Klein ML. Nonequilibrium molecular dynamics Reviews in Computational Chemistry. 14: 291-397. DOI: 10.1002/9780470125915.Ch5  0.605
1999 Tuckerman ME, Mundy CJ, Martyna GJ. On the classical statistical mechanics of non-Hamiltonian systems Europhysics Letters. 45: 149-155. DOI: 10.1209/Epl/I1999-00139-0  0.549
1999 Tuckerman ME, Martyna GJ. Erratum: “Comment on ‘Simple reversible molecular dynamics algorithms for Nosé–Hoover chain dynamics’ ” [J. Chem. Phys. 110, 3623 (1999)] Journal of Chemical Physics. 111: 3313-3313. DOI: 10.1063/1.479612  0.574
1999 Diraison M, Martyna GJ, Tuckerman ME. Simulation studies of liquid ammonia by classical ab initio, classical, and path-integral molecular dynamics Journal of Chemical Physics. 111: 1096-1103. DOI: 10.1063/1.479194  0.623
1999 Tuckerman ME, Martyna GJ. Comment on “Simple reversible molecular dynamics algorithms for Nosé–Hoover chain dynamics” [J. Chem. Phys. 107, 9514 (1997)] Journal of Chemical Physics. 110: 3623-3625. DOI: 10.1063/1.478231  0.609
1999 Martyna GJ, Hughes A, Tuckerman ME. Molecular dynamics algorithms for path integrals at constant pressure Journal of Chemical Physics. 110: 3275-3290. DOI: 10.1063/1.478193  0.613
1999 Martyna GJ, Tuckerman ME. A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters Journal of Chemical Physics. 110: 2810-2821. DOI: 10.1063/1.477923  0.557
1999 Marx D, Tuckerman ME, Hutter J, Parrinello M. The nature of the hydrated excess proton in water Nature. 397: 601-604. DOI: 10.1038/17579  0.689
1999 Marx D, Tuckerman ME, Martyna GJ. Quantum dynamics via adiabatic ab initio centroid molecular dynamics Computer Physics Communications. 118: 166-184. DOI: 10.1016/S0010-4655(99)00208-8  0.717
1998 Tuckerman ME, Klein ML. Ab initio molecular dynamics study of solid nitromethane Chemical Physics Letters. 283: 147-151. DOI: 10.1016/S0009-2614(97)01363-8  0.319
1998 Tuckerman ME, Klein ML. Ab initio molecular dynamics study of solid nitromethane Chemical Physics Letters. 283: 147-151.  0.319
1997 Tuckerman ME, Marx D, Klein ML, Parrinello M. On the Quantum Nature of the Shared Proton in Hydrogen Bonds Science (New York, N.Y.). 275: 817-20. PMID 9012345 DOI: 10.1126/Science.275.5301.817  0.547
1996 Martyna GJ, Tuckerman ME, Tobias DJ, Klein ML. Explicit reversible integrators for extended systems dynamics Molecular Physics. 87: 1117-1157. DOI: 10.1080/00268979600100761  0.588
1996 Tuckerman ME, Marx D, Klein ML, Parrinello M. Efficient and general algorithms for path integral Car–Parrinello molecular dynamics The Journal of Chemical Physics. 104: 5579-5588. DOI: 10.1063/1.471771  0.666
1995 Tuckerman M, Laasonen K, Sprik M, Parrinello M. Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water Journal of Chemical Physics. 103: 150-161. DOI: 10.1063/1.469654  0.542
1995 Hutter J, Tuckerman M, Parrinello M. Integrating the Car–Parrinello equations. III. Techniques for ultrasoft pseudopotentials Journal of Chemical Physics. 102: 859-871. DOI: 10.1063/1.469201  0.644
1995 Martyna GJ, Tuckerman ME. Symplectic reversible integrators: Predictor-corrector methods The Journal of Chemical Physics. 102: 8071-8077. DOI: 10.1063/1.469006  0.55
1995 Tuckerman M, Laasonen K, Sprik M, Parrinello M. Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH- ions in water The Journal of Physical Chemistry. 99: 5749-5752. DOI: 10.1021/J100016A003  0.502
1994 Tuckerman ME, Laasonen K, Sprik M, Parrinello M. Ab initio simulations of water and water ions Journal of Physics: Condensed Matter. 6. DOI: 10.1088/0953-8984/6/23A/010  0.368
1994 Tuckerman ME, Parrinello M. Integrating the Car–Parrinello equations. II. Multiple time scale techniques The Journal of Chemical Physics. 101: 1316-1329. DOI: 10.1063/1.467824  0.413
1994 Tuckerman ME, Parrinello M. Integrating the Car–Parrinello equations. I. Basic integration techniques The Journal of Chemical Physics. 101: 1302-1315. DOI: 10.1063/1.467823  0.42
1993 Tuckerman M, Berne BJ, Martyna GJ. Reply to Comment on: Reversible multiple time scale molecular dynamics Journal of Chemical Physics. 99: 2278-2279. DOI: 10.1063/1.465242  0.691
1993 Tuckerman ME, Berne BJ, Martyna GJ, Klein ML. Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals The Journal of Chemical Physics. 99: 2796-2808. DOI: 10.1063/1.465188  0.691
1993 Tuckerman M, Berne BJ. Vibrational relaxation in simple fluids: Comparison of theory and simulation The Journal of Chemical Physics. 98: 7301-7318. DOI: 10.1063/1.464723  0.609
1992 Martyna GJ, Klein ML, Tuckerman M. Nosé-Hoover chains: The canonical ensemble via continuous dynamics The Journal of Chemical Physics. 97: 2635-2643. DOI: 10.1063/1.463940  0.402
1992 Martyna GJ, Klein ML, Tuckerman M. Nosé–Hoover chains: The canonical ensemble via continuous dynamics The Journal of Chemical Physics. 97: 2635-2643. DOI: 10.1063/1.463940  0.568
1992 Tuckerman M, Berne BJ, Martyna GJ. Reversible multiple time scale molecular dynamics The Journal of Chemical Physics. 97: 1990-2001. DOI: 10.1063/1.463137  0.713
1991 Tuckerman ME, Berne BJ. Stochastic molecular dynamics in systems with multiple time scales and memory friction The Journal of Chemical Physics. 95: 4389-4396. DOI: 10.1063/1.461794  0.564
1991 Tucker SC, Tuckerman ME, Berne BJ, Pollak E. Comparison of rate theories for generalized Langevin dynamics Journal of Chemical Physics. 95: 5809-5826. DOI: 10.1063/1.461603  0.486
1991 Tuckerman ME, Berne BJ. Molecular dynamics in systems with multiple time scales: Systems with stiff and soft degrees of freedom and with short and long range forces Journal of Chemical Physics. 95: 8362-8364. DOI: 10.1063/1.461263  0.499
1991 Tuckerman ME, Berne BJ, Rossi A. Erratum: Molecular dynamics algorithm for multiple time scales: Systems with disparate masses [J. Chem. Phys. 94, 1465 (1991)] The Journal of Chemical Physics. 94: 7566-7566. DOI: 10.1063/1.460751  0.499
1991 Tuckerman ME, Berne BJ, Martyna GJ. Molecular dynamics algorithm for multiple time scales: Systems with long range forces The Journal of Chemical Physics. 94: 6811-6815. DOI: 10.1063/1.460259  0.676
1991 Tuckerman ME, Berne BJ, Rossi A. Molecular dynamics algorithm for multiple time scales: Systems with disparate masses The Journal of Chemical Physics. 94: 1465-1469. DOI: 10.1063/1.460004  0.485
1990 Tuckerman ME, Martyna GJ, Berne BJ. Molecular dynamics algorithm for condensed systems with multiple time scales The Journal of Chemical Physics. 93: 1287-1291. DOI: 10.1063/1.459140  0.676
1990 Berne BJ, Tuckerman ME, Straub JE, Bug ALR. Dynamic friction on rigid and flexible bonds The Journal of Chemical Physics. 93: 5084-5095. DOI: 10.1063/1.458647  0.67
Show low-probability matches.