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G J. Martyna - Publications

Affiliations: 
Indiana University, Bloomington, Bloomington, IN, United States 
Area:
Physical Chemistry, Biochemistry
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62 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
2018 Cipcigan F, Sokhan V, Martyna G, Crain J. Structure and hydrogen bonding at the limits of liquid water stability. Scientific Reports. 8: 1718. PMID 29379039 DOI: 10.1038/S41598-017-18975-7  0.307
2016 Cipcigan FS, Sokhan VP, Crain J, Martyna GJ. Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed Journal of Computational Physics. 326: 222-233. DOI: 10.1016/J.Jcp.2016.08.030  0.365
2015 Sokhan VP, Jones A, Cipcigan FS, Crain J, Martyna GJ. Molecular-Scale Remnants of the Liquid-Gas Transition in Supercritical Polar Fluids. Physical Review Letters. 115: 117801. PMID 26406855 DOI: 10.1103/Physrevlett.115.117801  0.3
2015 Cipcigan FS, Sokhan VP, Jones AP, Crain J, Martyna GJ. Hydrogen bonding and molecular orientation at the liquid-vapour interface of water. Physical Chemistry Chemical Physics : Pccp. 17: 8660-9. PMID 25715668 DOI: 10.1039/C4Cp05506C  0.306
2013 Jones A, Cipcigan F, Sokhan VP, Crain J, Martyna GJ. Electronically coarse-grained model for water. Physical Review Letters. 110: 227801. PMID 23767748 DOI: 10.1103/Physrevlett.110.227801  0.343
2013 Jones AP, Crain J, Sokhan VP, Whitfield TW, Martyna GJ. Quantum Drude oscillator model of atoms and molecules: Many-body polarization and dispersion interactions for atomistic simulation Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.144103  0.389
2011 Nistor RA, Martyna GJ, Newns DM, Tsuei CC, Müser MH. Ab initio theory of the pseudogap in cuprate superconductors driven by C4 symmetry breaking Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.144503  0.352
2010 Luan B, Afzali A, Harrer S, Peng H, Waggoner P, Polonsky S, Stolovitzky G, Martyna G. Tribological effects on DNA translocation in a nanochannel coated with a self-assembled monolayer. The Journal of Physical Chemistry. B. 114: 17172-6. PMID 21128651 DOI: 10.1021/Jp108865Q  0.301
2010 Luan B, Peng H, Polonsky S, Rossnagel S, Stolovitzky G, Martyna G. Base-by-base ratcheting of single stranded DNA through a solid-state nanopore. Physical Review Letters. 104: 238103. PMID 20867275 DOI: 10.1103/Physrevlett.104.238103  0.334
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  0.321
2009 Shakhvorostov D, Nistor RA, Krusin-Elbaum L, Martyna GJ, Newns DM, Elmegreen BG, Liu XH, Hughes ZE, Paul S, Cabral C, Raoux S, Shrekenhamer DB, Basov DN, Song Y, Müser MH. Evidence for electronic gap-driven metal-semiconductor transition in phase-change materials. Proceedings of the National Academy of Sciences of the United States of America. 106: 10907-11. PMID 19549858 DOI: 10.1073/Pnas.0812942106  0.301
2009 Jones A, Thompson A, Crain J, Müser MH, Martyna GJ. Norm-conserving diffusion Monte Carlo method and diagrammatic expansion of interacting drude oscillators: Application to solid xenon Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.144119  0.35
2008 Troitzsch RZ, Tulip PR, Crain J, Martyna GJ. A simplified model of local structure in aqueous proline amino acid revealed by first-principles molecular dynamics simulations. Biophysical Journal. 95: 5014-20. PMID 18790850 DOI: 10.1529/Biophysj.108.134916  0.339
2008 Troitzsch RZ, Vass H, Hossack WJ, Martyna GJ, Crain J. Molecular mechanisms of cryoprotection in aqueous proline: light scattering and molecular dynamics simulations. The Journal of Physical Chemistry. B. 112: 4290-7. PMID 18341318 DOI: 10.1021/Jp076713M  0.323
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  0.363
2007 Fang B, Martyna GJ, Deng Y. A fine grained parallel smooth particle mesh Ewald algorithm for biophysical simulation studies: Application to the 6-D torus QCDOC supercomputer Computer Physics Communications. 177: 362-377. DOI: 10.1016/J.Cpc.2007.01.011  0.341
2007 Han G, Deng Y, Glimm J, Martyna G. Error and timing analysis of multiple time-step integration methods for molecular dynamics Computer Physics Communications. 176: 271-291. DOI: 10.1016/J.Cpc.2006.10.005  0.352
2006 Allison SK, Bates SP, Crain J, Martyna GJ. Solution structure of the aqueous model peptide N-methylacetamide. The Journal of Physical Chemistry. B. 110: 21319-26. PMID 17048961 DOI: 10.1021/Jp064154Y  0.3
2006 Mantz YA, Gerard H, Iftimie R, Martyna GJ. Ab initio and empirical model MD simulation studies of solvent effects on the properties of N-methylacetamide along a cis-trans isomerization pathway. The Journal of Physical Chemistry. B. 110: 13523-38. PMID 16821879 DOI: 10.1021/Jp060999Y  0.314
2006 Whitfield TW, Crain J, Martyna GJ. Structural properties of liquid N-methylacetamide via ab initio, path integral, and classical molecular dynamics. The Journal of Chemical Physics. 124: 94503. PMID 16526863 DOI: 10.1063/1.2150432  0.361
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  0.351
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  0.312
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  0.36
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  0.371
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  0.346
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  0.302
2004 Newns DM, Donath WE, Martyna GJ, Schabes ME, Lengsfield BH. Novel efficient techniques for computer simulation of magnetic recording Ibm Journal of Research and Development. 48: 173-182. DOI: 10.1147/Rd.482.0173  0.312
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  0.383
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  0.368
2002 Miller TF, Eleftheriou M, Pattnaik P, Ndirango A, Newns D, Martyna GJ. Symplectic quaternion scheme for biophysical molecular dynamics Journal of Chemical Physics. 116: 8649-8659. DOI: 10.1063/1.1473654  0.379
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  0.668
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  0.368
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  0.342
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  0.31
2000 Balog E, Hughes AL, Martyna GJ. Constant pressure path integral molecular dynamics studies of quantum effects in the liquid state properties of n-alkanes Journal of Chemical Physics. 112: 870-880. DOI: 10.1063/1.480614  0.372
2000 Tuckerman ME, Martyna GJ. Understanding Modern Molecular Dynamics: Techniques and Applications Journal of Physical Chemistry B. 104: 159-178. DOI: 10.1021/Jp992433Y  0.376
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  0.347
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  0.307
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  0.381
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  0.333
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  0.356
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  0.34
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  0.388
1998 Bandyopadhyay S, Klein ML, Martyna GJ, Tarek M. Molecular dynamics studies of the hexagonal mesophase of sodium dodecylsulphate in aqueous solution Molecular Physics. 95: 377-384. DOI: 10.1080/00268979809483170  0.358
1998 Procacci P, Marchi M, Martyna GJ. Electrostatic calculations and multiple time scales in molecular dynamics simulation of flexible molecular systems Journal of Chemical Physics. 108: 8799-8803. DOI: 10.1063/1.476326  0.335
1997 Samuelson S, Tobias DJ, Martyna GJ. Modern computational methodology applied to the simulation of blocked trialanine peptide in vacuo, water clusters, and bulk water Journal of Physical Chemistry B. 101: 7592-7603. DOI: 10.1021/Jp9704269  0.328
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  0.341
1994 Martyna GJ, Tobias DJ, Klein ML. Constant pressure molecular dynamics algorithms The Journal of Chemical Physics. 101: 4177-4189. DOI: 10.1063/1.467468  0.321
1994 Deng Z, Martyna GJ, Klein ML. Quantum simulation studies of metal-ammonia solutions The Journal of Chemical Physics. 100: 7590-7601. DOI: 10.1063/1.466852  0.304
1994 Deng Z, Klein ML, Martyna GJ. Electronic states and the metal-insulator transition in caesium-ammonia solutions Journal of the Chemical Society, Faraday Transactions. 90: 2009-2013. DOI: 10.1039/Ft9949002009  0.302
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  0.318
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  0.364
1993 Martyna GJ, Deng Z, Klein ML. Quantum simulation studies of singlet and triplet bipolarons in liquid ammonia The Journal of Chemical Physics. 98: 555-563. DOI: 10.1063/1.464650  0.329
1993 Tobias DJ, Martyna GJ, Klein ML. Molecular dynamics simulations of a protein in the canonical ensemble Journal of Physical Chemistry. 97: 12959-12966. DOI: 10.1021/J100151A052  0.33
1992 Deng Z, Martyna GJ, Klein ML. Structure and dynamics of bipolarons in liquid ammonia. Physical Review Letters. 68: 2496-2499. PMID 10045412 DOI: 10.1103/Physrevlett.68.2496  0.317
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  0.328
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  0.362
1992 Martyna GJ, Klein ML. The electronic states of lithium atoms in ammonia clusters and solution The Journal of Chemical Physics. 96: 7662-7671. DOI: 10.1063/1.462367  0.304
1991 Martyna G, Cheng C, Klein ML. Electronic states and dynamical behavior of LiXen and CsXen clusters The Journal of Chemical Physics. 95: 1318-1336. DOI: 10.1063/1.461115  0.32
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  0.351
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  0.345
1988 Wallqvist A, Martyna G, Berne BJ. Behavior of the hydrated electron at different temperatures: structure and absorption spectrum The Journal of Physical Chemistry. 92: 1721-1730. DOI: 10.1021/J100318A006  0.322
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