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@string{cpl = {Chem. Phys. Lett.}} |
| 12 |
|
| 13 |
@string{jctc = {J. Chem. Theory Comput.}} |
| 14 |
|
| 15 |
@string{jpcb = {J. Phys. Chem. B}} |
| 16 |
|
| 17 |
@string{jpcc = {J. Phys. Chem. C}} |
| 18 |
|
| 19 |
@string{mp = {Mol. Phys.}} |
| 20 |
|
| 21 |
@article{Wolf99, |
| 22 |
author = "Wolf, D. and Keblinski, P. and Phillpot, S. R. and Eggebrecht, J.", |
| 23 |
title = "Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r−1 summation", |
| 24 |
journal = "The Journal of Chemical Physics", |
| 25 |
year = "1999", |
| 26 |
volume = "110", |
| 27 |
number = "17", |
| 28 |
eid = , |
| 29 |
pages = "8254-8282", |
| 30 |
url = "http://scitation.aip.org/content/aip/journal/jcp/110/17/10.1063/1.478738", |
| 31 |
doi = "http://dx.doi.org/10.1063/1.478738" |
| 32 |
} |
| 33 |
@article{Woodcock86, |
| 34 |
author = "Clarke, J. H. R. and Smith, W. and Woodcock, L. V.", |
| 35 |
title = "Short range effective potentials for ionic fluids", |
| 36 |
journal = "The Journal of Chemical Physics", |
| 37 |
year = "1986", |
| 38 |
volume = "84", |
| 39 |
number = "4", |
| 40 |
eid = , |
| 41 |
pages = "2290-2294", |
| 42 |
url = "http://scitation.aip.org/content/aip/journal/jcp/84/4/10.1063/1.450391", |
| 43 |
doi = "http://dx.doi.org/10.1063/1.450391" |
| 44 |
} |
| 45 |
@article{Woodcock75, |
| 46 |
title={Advances in molten salt chemistry}, |
| 47 |
author={Woodcock, LV}, |
| 48 |
journal={Vol. 3Plenum, New York}, |
| 49 |
pages={1}, |
| 50 |
year={1975} |
| 51 |
} |
| 52 |
@article{Takada93, |
| 53 |
title={Efficient calculations of Coulombic interactions in biomolecular simulations with periodic boundary conditions}, |
| 54 |
author={Shimada, Jiro and Kaneko, Hiroki and Takada, Toshikazu}, |
| 55 |
journal={Journal of computational chemistry}, |
| 56 |
volume={14}, |
| 57 |
number={7}, |
| 58 |
pages={867--878}, |
| 59 |
year={1993}, |
| 60 |
publisher={Wiley Online Library} |
| 61 |
} |
| 62 |
@article{Parry75, |
| 63 |
title={The electrostatic potential in the surface region of an ionic crystal}, |
| 64 |
author={Parry, DE}, |
| 65 |
journal={Surface Science}, |
| 66 |
volume={49}, |
| 67 |
number={2}, |
| 68 |
pages={433--440}, |
| 69 |
year={1975}, |
| 70 |
publisher={Elsevier} |
| 71 |
} |
| 72 |
@article{Gunsteren94, |
| 73 |
title={A comparison of particle-particle, particle-mesh and Ewald methods for calculating electrostatic interactions in periodic molecular systems}, |
| 74 |
author={Luty, Brock A and Davis, Malcolm E and Tironi, Ilario G and Van Gunsteren, Wilfred F}, |
| 75 |
journal={Molecular Simulation}, |
| 76 |
volume={14}, |
| 77 |
number={1}, |
| 78 |
pages={11--20}, |
| 79 |
year={1994}, |
| 80 |
publisher={Taylor \& Francis} |
| 81 |
} |
| 82 |
@article{Gunsteren95, |
| 83 |
title={Lattice-sum methods for calculating electrostatic interactions in molecular simulations}, |
| 84 |
author={Luty, Brock A and Tironi, Ilario G and van Gunsteren, Wilfred F}, |
| 85 |
journal={The Journal of chemical physics}, |
| 86 |
volume={103}, |
| 87 |
number={8}, |
| 88 |
pages={3014--3021}, |
| 89 |
year={1995}, |
| 90 |
publisher={AIP Publishing} |
| 91 |
} |
| 92 |
@article{Pedersen93, |
| 93 |
author = "Darden, Tom and York, Darrin and Pedersen, Lee", |
| 94 |
title = "Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems", |
| 95 |
journal = "The Journal of Chemical Physics", |
| 96 |
year = "1993", |
| 97 |
volume = "98", |
| 98 |
number = "12", |
| 99 |
eid = , |
| 100 |
pages = "10089-10092", |
| 101 |
url = "http://scitation.aip.org/content/aip/journal/jcp/98/12/10.1063/1.464397", |
| 102 |
doi = "http://dx.doi.org/10.1063/1.464397" |
| 103 |
} |
| 104 |
@article{Pedersen95, |
| 105 |
author = "Essmann, Ulrich and Perera, Lalith and Berkowitz, Max L. and Darden, Tom and Lee, Hsing and Pedersen, Lee G.", |
| 106 |
title = "A smooth particle mesh Ewald method", |
| 107 |
journal = "The Journal of Chemical Physics", |
| 108 |
year = "1995", |
| 109 |
volume = "103", |
| 110 |
number = "19", |
| 111 |
eid = , |
| 112 |
pages = "8577-8593", |
| 113 |
url = "http://scitation.aip.org/content/aip/journal/jcp/103/19/10.1063/1.470117", |
| 114 |
doi = "http://dx.doi.org/10.1063/1.470117" |
| 115 |
} |
| 116 |
@article{Gezelter06, |
| 117 |
author = "Fennell, Christopher J. and Gezelter, J. Daniel", |
| 118 |
title = "Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics", |
| 119 |
journal = "The Journal of Chemical Physics", |
| 120 |
year = "2006", |
| 121 |
volume = "124", |
| 122 |
number = "23", |
| 123 |
eid = 234104, |
| 124 |
pages = "-", |
| 125 |
url = "http://scitation.aip.org/content/aip/journal/jcp/124/23/10.1063/1.2206581", |
| 126 |
doi = "http://dx.doi.org/10.1063/1.2206581" |
| 127 |
} |
| 128 |
|
| 129 |
@article{Parry76, |
| 130 |
title = "Errata ", |
| 131 |
journal = "Surface Science ", |
| 132 |
volume = "54", |
| 133 |
number = "1", |
| 134 |
pages = "195 - ", |
| 135 |
year = "1976", |
| 136 |
note = "", |
| 137 |
issn = "0039-6028", |
| 138 |
doi = "http://dx.doi.org/10.1016/0039-6028(76)90102-3", |
| 139 |
url = "http://www.sciencedirect.com/science/article/pii/0039602876901023", |
| 140 |
key = "tagkey1976195" |
| 141 |
} |
| 142 |
@article{Clarke77, |
| 143 |
title={Molecular dynamics computer simulation of surface properties of crystalline potassium chloride}, |
| 144 |
author={Heyes, David M and Barber, M and Clarke, JHR}, |
| 145 |
journal={Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics}, |
| 146 |
volume={73}, |
| 147 |
number={7}, |
| 148 |
pages={1485--1496}, |
| 149 |
year={1977}, |
| 150 |
publisher={Royal Society of Chemistry} |
| 151 |
} |
| 152 |
@article{Perram79, |
| 153 |
title={Electrostatic lattice sums for semi-infinite lattices}, |
| 154 |
author={De Leeuw, Simon W and Perram, John W}, |
| 155 |
journal={Molecular Physics}, |
| 156 |
volume={37}, |
| 157 |
number={4}, |
| 158 |
pages={1313--1322}, |
| 159 |
year={1979}, |
| 160 |
publisher={Taylor \& Francis} |
| 161 |
} |
| 162 |
@article{Rahman89, |
| 163 |
title = {Ewald methods in molecular dynamics for systems of finite extent in one of three dimensions}, |
| 164 |
author = {Rhee, Y.-J. and Halley, J. W. and Hautman, Joseph and Rahman, A.}, |
| 165 |
journal = {Phys. Rev. B}, |
| 166 |
volume = {40}, |
| 167 |
issue = {1}, |
| 168 |
pages = {36--42}, |
| 169 |
numpages = {0}, |
| 170 |
year = {1989}, |
| 171 |
month = {Jul}, |
| 172 |
publisher = {American Physical Society}, |
| 173 |
doi = {10.1103/PhysRevB.40.36}, |
| 174 |
url = {http://link.aps.org/doi/10.1103/PhysRevB.40.36} |
| 175 |
} |
| 176 |
@article{Spohr97, |
| 177 |
author = "Spohr, E.", |
| 178 |
title = "Effect of electrostatic boundary conditions and system size on the interfacial properties of water and aqueous solutions", |
| 179 |
journal = "The Journal of Chemical Physics", |
| 180 |
year = "1997", |
| 181 |
volume = "107", |
| 182 |
number = "16", |
| 183 |
eid = , |
| 184 |
pages = "6342-6348", |
| 185 |
url = "http://scitation.aip.org/content/aip/journal/jcp/107/16/10.1063/1.474295", |
| 186 |
doi = "http://dx.doi.org/10.1063/1.474295" |
| 187 |
} |
| 188 |
@article{Berkowitz99, |
| 189 |
author = "Yeh, In-Chul and Berkowitz, Max L.", |
| 190 |
title = "Ewald summation for systems with slab geometry", |
| 191 |
journal = "The Journal of Chemical Physics", |
| 192 |
year = "1999", |
| 193 |
volume = "111", |
| 194 |
number = "7", |
| 195 |
eid = , |
| 196 |
pages = "3155-3162", |
| 197 |
url = "http://scitation.aip.org/content/aip/journal/jcp/111/7/10.1063/1.479595", |
| 198 |
doi = "http://dx.doi.org/10.1063/1.479595" |
| 199 |
} |
| 200 |
@article{Wolf92, |
| 201 |
title={Reconstruction of NaCl surfaces from a dipolar solution to the Madelung problem}, |
| 202 |
author={Wolf, Dieter}, |
| 203 |
journal={Physical review letters}, |
| 204 |
volume={68}, |
| 205 |
number={22}, |
| 206 |
pages={3315--3318}, |
| 207 |
year={1992} |
| 208 |
} |
| 209 |
@incollection{Wolf95, |
| 210 |
year={1995}, |
| 211 |
isbn={978-3-642-79993-8}, |
| 212 |
booktitle={Computer Simulation Studies in Condensed-Matter Physics VIII}, |
| 213 |
volume={80}, |
| 214 |
series={Springer Proceedings in Physics}, |
| 215 |
editor={Landau, DavidP. and Mon, K.K. and Schüttler, Heinz-Bernd}, |
| 216 |
doi={10.1007/978-3-642-79991-4_6}, |
| 217 |
title={Simulation of Ionic Surfaces from an Absolutely Convergent Solution of the Madelung Problem}, |
| 218 |
url={http://dx.doi.org/10.1007/978-3-642-79991-4_6}, |
| 219 |
publisher={Springer Berlin Heidelberg}, |
| 220 |
author={Wolf, D.}, |
| 221 |
pages={57-68}, |
| 222 |
language={English} |
| 223 |
} |
| 224 |
@article{Zahn02, |
| 225 |
author = {Zahn, Dirk and Schilling, Bernd and Kast, Stefan M.}, |
| 226 |
title = {Enhancement of the Wolf Damped Coulomb Potential: Static, Dynamic, and Dielectric Properties of Liquid Water from Molecular Simulation}, |
| 227 |
journal = {The Journal of Physical Chemistry B}, |
| 228 |
volume = {106}, |
| 229 |
number = {41}, |
| 230 |
pages = {10725-10732}, |
| 231 |
year = {2002}, |
| 232 |
doi = {10.1021/jp025949h}, |
| 233 |
|
| 234 |
URL = {http://pubs.acs.org/doi/abs/10.1021/jp025949h}, |
| 235 |
eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp025949h} |
| 236 |
} |
| 237 |
@article{Luebke13, |
| 238 |
author = {Shi, Wei and Luebke, David R.}, |
| 239 |
title = {Enhanced Gas Absorption in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)amide ([hmim][Tf2N]) Confined in Silica Slit Pores: A Molecular Simulation Study}, |
| 240 |
journal = {Langmuir}, |
| 241 |
volume = {29}, |
| 242 |
number = {18}, |
| 243 |
pages = {5563-5572}, |
| 244 |
year = {2013}, |
| 245 |
doi = {10.1021/la400226g}, |
| 246 |
|
| 247 |
URL = {http://pubs.acs.org/doi/abs/10.1021/la400226g}, |
| 248 |
eprint = {http://pubs.acs.org/doi/pdf/10.1021/la400226g} |
| 249 |
} |
| 250 |
@article{Daivis13, |
| 251 |
author = "Kannam, Sridhar Kumar and Todd, B. D. and Hansen, J. S. and Daivis, Peter J.", |
| 252 |
title = "Interfacial slip friction at a fluid-solid cylindrical boundary", |
| 253 |
journal = "The Journal of Chemical Physics", |
| 254 |
year = "2012", |
| 255 |
volume = "136", |
| 256 |
number = "24", |
| 257 |
eid = 244704, |
| 258 |
pages = "-", |
| 259 |
url = "http://scitation.aip.org/content/aip/journal/jcp/136/24/10.1063/1.4730167", |
| 260 |
doi = "http://dx.doi.org/10.1063/1.4730167" |
| 261 |
} |
| 262 |
@article{Acevedo13, |
| 263 |
title={Pairwise Alternatives to Ewald Summation for Calculating Long-Range Electrostatics in Ionic Liquids}, |
| 264 |
author={McCann, Billy W and Acevedo, Orlando}, |
| 265 |
journal={Journal of Chemical Theory and Computation}, |
| 266 |
volume={9}, |
| 267 |
number={2}, |
| 268 |
pages={944--950}, |
| 269 |
year={2013}, |
| 270 |
publisher={American Chemical Society} |
| 271 |
} |
| 272 |
@article{Space12, |
| 273 |
title={Simulation of the Mechanism of Gas Sorption in a Metal--Organic Framework with Open Metal Sites: Molecular Hydrogen in PCN-61}, |
| 274 |
author={Forrest, Katherine A and Pham, Tony and McLaughlin, Keith and Belof, Jonathan L and Stern, Abraham C and Zaworotko, Michael J and Space, Brian}, |
| 275 |
journal={The Journal of Physical Chemistry C}, |
| 276 |
volume={116}, |
| 277 |
number={29}, |
| 278 |
pages={15538--15549}, |
| 279 |
year={2012}, |
| 280 |
publisher={ACS Publications} |
| 281 |
} |
| 282 |
@article{English08, |
| 283 |
title={Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate}, |
| 284 |
author={English, Niall J}, |
| 285 |
journal={Molecular Physics}, |
| 286 |
volume={106}, |
| 287 |
number={15}, |
| 288 |
pages={1887--1898}, |
| 289 |
year={2008}, |
| 290 |
publisher={Taylor \& Francis} |
| 291 |
} |
| 292 |
@article{Lawrence13, |
| 293 |
title={Molecular dynamics simulations of the condensation coefficient of water}, |
| 294 |
author={Louden, P and Schoenborn, R and Lawrence, CP}, |
| 295 |
journal={Fluid Phase Equilibria}, |
| 296 |
volume={349}, |
| 297 |
pages={83--86}, |
| 298 |
year={2013}, |
| 299 |
publisher={Elsevier} |
| 300 |
} |
| 301 |
@inproceedings{Vergne13, |
| 302 |
title={Molecular Dynamics Study of Lubrication Phenomena of Nanoscale Liquid Bridge between Surfaces}, |
| 303 |
author={Tokumasu, Takashi and Meurisse, Marie-H{\'e}l{\`e}ne and Fillot, Nicolas and Vergne, Philippe and others}, |
| 304 |
booktitle={tribo-lyon2013 Conference}, |
| 305 |
year={2013} |
| 306 |
} |
| 307 |
@article{Ren06, |
| 308 |
title={Generalized coarse-grained model based on point multipole and Gay-Berne potentials}, |
| 309 |
author={Golubkov, Pavel A and Ren, Pengyu}, |
| 310 |
journal={The Journal of chemical physics}, |
| 311 |
volume={125}, |
| 312 |
number={6}, |
| 313 |
pages={064103}, |
| 314 |
year={2006}, |
| 315 |
publisher={AIP Publishing} |
| 316 |
} |
| 317 |
@article{Essex10, |
| 318 |
title={Coarse-grain modelling of DMPC and DOPC lipid bilayers}, |
| 319 |
author={Orsi, Mario and Michel, Julien and Essex, Jonathan W}, |
| 320 |
journal={Journal of Physics: Condensed Matter}, |
| 321 |
volume={22}, |
| 322 |
number={15}, |
| 323 |
pages={155106}, |
| 324 |
year={2010}, |
| 325 |
publisher={IOP Publishing} |
| 326 |
} |
| 327 |
@article{Essex11, |
| 328 |
title={The ELBA force field for coarse-grain modeling of lipid membranes}, |
| 329 |
author={Orsi, Mario and Essex, Jonathan W}, |
| 330 |
journal={PloS one}, |
| 331 |
volume={6}, |
| 332 |
number={12}, |
| 333 |
pages={e28637}, |
| 334 |
year={2011}, |
| 335 |
publisher={Public Library of Science} |
| 336 |
} |
| 337 |
@article{Ichiye10_1, |
| 338 |
title={Solvation of glucose, trehalose, and sucrose by the soft-sticky dipole--quadrupole--octupole water model}, |
| 339 |
author={Te, Jerez A and Tan, Ming-Liang and Ichiye, Toshiko}, |
| 340 |
journal={Chemical physics letters}, |
| 341 |
volume={491}, |
| 342 |
number={4}, |
| 343 |
pages={218--223}, |
| 344 |
year={2010}, |
| 345 |
publisher={Elsevier} |
| 346 |
} |
| 347 |
@article{Ichiye10_2, |
| 348 |
title={Temperature and pressure dependence of the optimized soft-sticky dipole-quadrupole-octupole water model}, |
| 349 |
author={Te, Jerez A and Ichiye, Toshiko}, |
| 350 |
journal={The Journal of chemical physics}, |
| 351 |
volume={132}, |
| 352 |
number={11}, |
| 353 |
pages={114511}, |
| 354 |
year={2010}, |
| 355 |
publisher={AIP Publishing} |
| 356 |
} |
| 357 |
@article{Ichiye10_3, |
| 358 |
title={Understanding structural effects of multipole moments on aqueous solvation of ions using the soft-sticky dipole--quadrupole--octupole water model}, |
| 359 |
author={Te, Jerez A and Ichiye, Toshiko}, |
| 360 |
journal={Chemical physics letters}, |
| 361 |
volume={499}, |
| 362 |
number={4}, |
| 363 |
pages={219--225}, |
| 364 |
year={2010}, |
| 365 |
publisher={Elsevier} |
| 366 |
} |
| 367 |
@article{Gordon10, |
| 368 |
author = {Ponder, Jay W. and Wu, Chuanjie and Ren, Pengyu and Pande, Vijay S. and Chodera, John D. and Schnieders, Michael J. and Haque, Imran and Mobley, David L. and Lambrecht, Daniel S. and DiStasio, Robert A. and Head-Gordon, Martin and Clark, Gary N. I. and Johnson, Margaret E. and Head-Gordon, Teresa}, |
| 369 |
title = {Current Status of the AMOEBA Polarizable Force Field}, |
| 370 |
journal = {The Journal of Physical Chemistry B}, |
| 371 |
volume = {114}, |
| 372 |
number = {8}, |
| 373 |
pages = {2549-2564}, |
| 374 |
year = {2010}, |
| 375 |
doi = {10.1021/jp910674d}, |
| 376 |
note ={PMID: 20136072}, |
| 377 |
|
| 378 |
URL = {http://pubs.acs.org/doi/abs/10.1021/jp910674d}, |
| 379 |
eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp910674d} |
| 380 |
} |
| 381 |
@article{Gordon07, |
| 382 |
title={Polarizable atomic multipole solutes in a Poisson-Boltzmann continuum}, |
| 383 |
author={Schnieders, Michael J and Baker, Nathan A and Ren, Pengyu and Ponder, Jay W}, |
| 384 |
journal={The Journal of chemical physics}, |
| 385 |
volume={126}, |
| 386 |
number={12}, |
| 387 |
pages={124114}, |
| 388 |
year={2007}, |
| 389 |
publisher={AIP Publishing} |
| 390 |
} |
| 391 |
@article{Smith80, |
| 392 |
abstract = {Modern standard reference for the Ewald sum.}, |
| 393 |
added-at = {2007-06-15T17:33:15.000+0200}, |
| 394 |
author = {{de Leeuw}, Simon W. and Perram, John W. and Smith, E. R.}, |
| 395 |
biburl = {http://www.bibsonomy.org/bibtex/28ddf5ac6538eb4a6426790403f7c193f/kaigrass}, |
| 396 |
interhash = {f6d7bd194ef65c5f7142d93eef865ea1}, |
| 397 |
intrahash = {8ddf5ac6538eb4a6426790403f7c193f}, |
| 398 |
journal = {Proc. R. Soc. Lond. A}, |
| 399 |
keywords = {Ewald correction dipole sum,}, |
| 400 |
pages = {27--56}, |
| 401 |
timestamp = {2007-06-15T17:33:15.000+0200}, |
| 402 |
title = {Simulation of electrostatic systems in periodic boundary conditions. |
| 403 |
{I}. Lattice sums and dielectric constants}, |
| 404 |
volume = 373, |
| 405 |
year = 1980 |
| 406 |
} |
| 407 |
@article{Lacman65, |
| 408 |
author = {Lacman, R.}, |
| 409 |
journal = {Colloq. Int. CNRS}, |
| 410 |
pages = {195}, |
| 411 |
title = {}, |
| 412 |
volume = 152, |
| 413 |
year = 1965 |
| 414 |
} |
| 415 |
|
| 416 |
@article{Fukuda13, |
| 417 |
author = "Fukuda, Ikuo", |
| 418 |
title = "Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system", |
| 419 |
journal = "The Journal of Chemical Physics", |
| 420 |
year = "2013", |
| 421 |
volume = "139", |
| 422 |
number = "17", |
| 423 |
eid = 174107, |
| 424 |
pages = "-", |
| 425 |
url = "http://scitation.aip.org/content/aip/journal/jcp/139/17/10.1063/1.4827055", |
| 426 |
doi = "http://dx.doi.org/10.1063/1.4827055" |
| 427 |
} |
| 428 |
|
| 429 |
@article{PaperI, |
| 430 |
author = {Lamichhane, Madan and Newman, Kathie E. and Gezelter, J. Daniel} |
| 431 |
title = "Real space alternatives to the Ewald |
| 432 |
Sum. I. Taylor-shifted and Gradient-shifted electrostatics for multipoles", |
| 433 |
journal = "The Journal of Chemical Physics", |
| 434 |
year = "2014", |
| 435 |
volume = "-", |
| 436 |
number = "-", |
| 437 |
pages = "-", |
| 438 |
} |
| 439 |
|
| 440 |
|
| 441 |
|
| 442 |
|
| 443 |
|
| 444 |
|
