-
1
-
-
0001525103
-
Spanning the length scales in dynamic simulation
-
Abraham, F. F., J. Q. Broughton, N. Bernstein, and E. Kaxiras, "Spanning the Length Scales in Dynamic Simulation," Comp. Phys., 12, 538 (1998).
-
(1998)
Comp. Phys.
, vol.12
, pp. 538
-
-
Abraham, F.F.1
Broughton, J.Q.2
Bernstein, N.3
Kaxiras, E.4
-
2
-
-
0031558798
-
Standard conformations for the canonical structures of immunoglobulins
-
Al-Lazikani, B., A. M. Lesk, and C. Chothia, "Standard Conformations for the Canonical Structures of Immunoglobulins," J. Mol. Biol., 273, 927 (1997).
-
(1997)
J. Mol. Biol.
, vol.273
, pp. 927
-
-
Al-Lazikani, B.1
Lesk, A.M.2
Chothia, C.3
-
3
-
-
0037042607
-
Evidence for size-dependent mechanical properties from simulations of nanoscopic polymeric structures
-
Boehme, T. R., and J. J. de Pablo, "Evidence for Size-Dependent Mechanical Properties from Simulations of Nanoscopic Polymeric Structures," J. Chem. Phys., 116, 9939 (2002).
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 9939
-
-
Boehme, T.R.1
De Pablo, J.J.2
-
4
-
-
84986512474
-
-
Brooks, B. R., R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus, J. Comput. Chem., 4, 187 (1983).
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 187
-
-
Brooks, B.R.1
Bruccoleri, R.E.2
Olafson, B.D.3
States, D.J.4
Swaminathan, S.5
Karplus, M.6
-
5
-
-
0035743374
-
Configurational entropy effects during sorption of hex-ane isomers in silicalite
-
Calero, S., B. Smit, and R. Krishna, "Configurational Entropy Effects During Sorption of Hex-ane Isomers in Silicalite," J. Catal., 202, 395 (2001).
-
(2001)
J. Catal.
, vol.202
, pp. 395
-
-
Calero, S.1
Smit, B.2
Krishna, R.3
-
6
-
-
0034317289
-
Comparison of resist collapse properties for deep ultraviolet and 193 nm resist platforms
-
Cao, H. B., P. F. Nealey, and W. D. Domke, "Comparison of Resist Collapse Properties for Deep Ultraviolet and 193 nm Resist Platforms," J. Vac. Sci. Technol. B, 18, 3303 (2000).
-
(2000)
J. Vac. Sci. Technol. B
, vol.18
, pp. 3303
-
-
Cao, H.B.1
Nealey, P.F.2
Domke, W.D.3
-
7
-
-
0037134595
-
Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria: 5. United-atom description of primary, secondary, and tertiary alcohols
-
Chen, B., J. J. Potoff, and J. I. Siepmann, "Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria: 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols," J. Phys. Chem. B, 105, 3093 (2001).
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 3093
-
-
Chen, B.1
Potoff, J.J.2
Siepmann, J.I.3
-
8
-
-
0036473727
-
Applied thermodynamics for process modeling
-
Chen, C-C., and P. M. Mathias, "Applied Thermodynamics for Process Modeling," AIChE J., 48, 194 (2002).
-
(2002)
AIChE J.
, vol.48
, pp. 194
-
-
Chen, C.-C.1
Mathias, P.M.2
-
9
-
-
0035826241
-
Supercooled liquids and the glass transition
-
Debenedetti, P. G. and F. H. Stillinger, "Supercooled Liquids and the Glass Transition," Nature, 410, 259 (2001).
-
(2001)
Nature
, vol.410
, pp. 259
-
-
Debenedetti, P.G.1
Stillinger, F.H.2
-
10
-
-
0034733379
-
Canonical antigen-binding loop structures in immunoglobulins: More structures, more canonical classes?
-
Decanniere, K., S. Muyldermans, and L. Wyns, "Canonical Antigen-Binding Loop Structures in Immunoglobulins: More Structures, More Canonical Classes?," J. Mol. Biol., 300, 83 (2000).
-
(2000)
J. Mol. Biol.
, vol.300
, pp. 83
-
-
Decanniere, K.1
Muyldermans, S.2
Wyns, L.3
-
11
-
-
0000402931
-
A new potential model for the n-Alkane homologous series
-
Erringtom, J., and A. Z. Panagiotopoulos, "A New Potential Model for the n-Alkane Homologous Series," J. Phys. Chem. B, 103, 6314 (1999).
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 6314
-
-
Erringtom, J.1
Panagiotopoulos, A.Z.2
-
12
-
-
0035905815
-
Relationship between structural order and the anomalies of liquid water
-
Errington, J. R., and P. G. Debenedetti, "Relationship Between Structural Order and the Anomalies of Liquid Water," Nature, 409, 318 (2001).
-
(2001)
Nature
, vol.409
, pp. 318
-
-
Errington, J.R.1
Debenedetti, P.G.2
-
13
-
-
0034287568
-
Molecular and macroscopic modeling of phase separation
-
Escobedo, F. A., "Molecular and Macroscopic Modeling of Phase Separation," AIChE J., 46, 2086 (2000).
-
(2000)
Aiche J.
, vol.46
, pp. 2086
-
-
Escobedo, F.A.1
-
14
-
-
0001263418
-
Simulation of isoenthalps and Joule-Thomson inversion curves of pure fluids and mixtures
-
Escobedo, F. A., and Z. Chen, "Simulation of Isoenthalps and Joule-Thomson Inversion Curves of Pure Fluids and Mixtures," Molec. Simul., 26, 395 (2001).
-
(2001)
Molec. Simul.
, vol.26
, pp. 395
-
-
Escobedo, F.A.1
Chen, Z.2
-
15
-
-
0035934540
-
Simulation of bulk, confined, and polydisperse systems: I and II
-
Escobedo, F. A., "Simulation of Bulk, Confined, and Polydisperse Systems: I and II," J. Chem. Phys., 115, 5642 (2001).
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 5642
-
-
Escobedo, F.A.1
-
16
-
-
0042656263
-
A biased Monte Carlo scheme for zeolite structure solution
-
Falcioni, M., and M. W. Deem, "A Biased Monte Carlo Scheme for Zeolite Structure Solution," J. Chem. Phys., 110, 1754 (1999).
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 1754
-
-
Falcioni, M.1
Deem, M.W.2
-
17
-
-
0013069418
-
Hybrid Monte Carlo with multidimensional replica exchanges. Conformational equilibria of the hypervariable regions of a camelid VHH antibody domain
-
in press
-
Fenwick, M. K., and F. A. Escobedo "Hybrid Monte Carlo with Multidimensional Replica Exchanges: Conformational Equilibria of the Hypervariable Regions of A Camelid VHH Antibody Domain," Biopolymers, in press (2002).
-
(2002)
Biopolymers
-
-
Fenwick, M.K.1
Escobedo, F.A.2
-
18
-
-
33646987405
-
Optimized Monte-Carlo data analysis
-
Ferrenberg, A. M., and R. H. Swendsen, "Optimized Monte-Carlo Data Analysis," Phys. Rev. Lett., 63, 1195 (1989).
-
(1989)
Phys. Rev. Lett.
, vol.63
, pp. 1195
-
-
Ferrenberg, A.M.1
Swendsen, R.H.2
-
20
-
-
0031624218
-
The role of the torsional potential in relaxation dynamics: A molecular dynamics study of polyethylene
-
Gee, R. H., and R. H. Boyd, "The Role of the Torsional Potential in Relaxation Dynamics: A Molecular Dynamics Study of Polyethylene," Comput. Theor. Poly., S8, 93 (1998).
-
(1998)
Comput. Theor. Poly.
, vol.S8
, pp. 93
-
-
Gee, R.H.1
Boyd, R.H.2
-
21
-
-
0032480670
-
Atomistic molecular dynamics simulation of polydisperse linear polyethylene melts
-
Harmandaris, V. A., V. G. Mavrantzas, and D. N, Theoodorou, "Atomistic Molecular Dynamics Simulation of Polydisperse Linear Polyethylene Melts," Macromolecules, 31, 7934 (1998).
-
(1998)
Macromolecules
, vol.31
, pp. 7934
-
-
Harmandaris, V.A.1
Mavrantzas, V.G.2
Theoodorou, D.N.3
-
22
-
-
0036571979
-
Stochastic simulations of DNA in flow: Dynamics and the effects of hydrodynamic interactions
-
Jendrejack, R. M., J. J. de Pablo, and M. D. Graham, "Stochastic Simulations of DNA in Flow: Dynamics and the Effects of Hydrodynamic Interactions," J. Chem. Phys., 116, 7752 (2002).
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 7752
-
-
Jendrejack, R.M.1
De Pablo, J.J.2
Graham, M.D.3
-
23
-
-
0000278539
-
Rheological, thermodynamic, and structural studies of linear and branched alkanes under shear
-
Khare, R, J. J. de Pablo and A. Yethiraj, "Rheological, Thermodynamic, and Structural Studies of Linear and Branched Alkanes under Shear," J. Chem. Phys., 107, 6956 (1997).
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 6956
-
-
Khare, R.1
De Pablo, J.J.2
Yethiraj, A.3
-
24
-
-
0037106304
-
Atomistic Monte Carlo simulation of strictly monodisperse long polyethylene melts through a generalized chain bridging algorithm
-
Karayiannis, N. C., A. E. Giannousaki, V. G. Mavrantzas, and D. N. Theodorou, "Atomistic Monte Carlo Simulation of Strictly Monodisperse Long Polyethylene Melts through a Generalized Chain Bridging Algorithm," J. Chem. Phys., 117, 5465 (2002).
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 5465
-
-
Karayiannis, N.C.1
Giannousaki, A.E.2
Mavrantzas, V.G.3
Theodorou, D.N.4
-
25
-
-
0000442348
-
First-order amorphous-amorphous transformation in silica
-
Lacks, D. J., "First-Order Amorphous-Amorphous Transformation in Silica," Phys. Rev. Lett., 84, 4629 (2000).
-
(2000)
Phys. Rev. Lett.
, vol.84
, pp. 4629
-
-
Lacks, D.J.1
-
26
-
-
0033150511
-
Pure and binary component sorption equilibria of light hydrocarbons in the zeolite silicalite from grand canonical Monte Carlo simulations
-
Macedonia, M. D., and E. J. Maginn, "Pure and Binary Component Sorption Equilibria of Light Hydrocarbons in the Zeolite Silicalite from Grand Canonical Monte Carlo Simulations," Fluid Phase Equilib., 160, 19 (1999).
-
(1999)
Fluid Phase Equilib.
, vol.160
, pp. 19
-
-
Macedonia, M.D.1
Maginn, E.J.2
-
27
-
-
0000984736
-
Solid-fluid equilibrium in molecular models of n-Alkanes
-
Malanoski, A. P., and P. A. Monson, "Solid-Fluid Equilibrium in Molecular Models of n-Alkanes," J. Chem. Phys., 110, 664 (1999).
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 664
-
-
Malanoski, A.P.1
Monson, P.A.2
-
28
-
-
0034031855
-
Multiscale modeling of hard materials, challenges and opportunities for chemical engineering
-
Maroudas, D., "Multiscale Modeling of Hard Materials, Challenges and Opportunities for Chemical Engineering," AIChE J., 46, 878 (2000).
-
(2000)
AIChE J.
, vol.46
, pp. 878
-
-
Maroudas, D.1
-
29
-
-
0001061046
-
Transferable potentials for phase equilibria. 1. United-atom description of n-Alkanes
-
Martin, M. G., and J. I. Siepmann, "Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes," J. Phys. Chem. B, 102, 2569 (1998).
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 2569
-
-
Martin, M.G.1
Siepmann, J.I.2
-
30
-
-
0035384710
-
Characterizing the viscosity-temperature dependence of lubricants by molecular simulation
-
McCabe, C., S. T. Cui, and P. T. Cummings, "Characterizing the Viscosity-Temperature Dependence of Lubricants by Molecular Simulation," Fluid Phase Equilib., 183, 363 (2001).
-
(2001)
Fluid Phase Equilib.
, vol.183
, pp. 363
-
-
McCabe, C.1
Cui, S.T.2
Cummings, P.T.3
-
31
-
-
0007036729
-
Hybrid Monte Carlo method for condensed-matter systems
-
Mehlig, B., D. W. Heermann, and B. M. Forrest, "Hybrid Monte Carlo method for Condensed-Matter Systems," Phys. Rev. B, 45, 679 (1992).
-
(1992)
Phys. Rev. B
, vol.45
, pp. 679
-
-
Mehlig, B.1
Heermann, D.W.2
Forrest, B.M.3
-
32
-
-
0034864528
-
Generalized-ensemble algorithms for molecular simulations of biopolymers
-
Mitsutake, A., Y. Sugita, and Y. Okamoto, "Generalized-Ensemble Algorithms for Molecular Simulations of Biopolymers," Biopolymers, 60, 96 (2001).
-
(2001)
Biopolymers
, vol.60
, pp. 96
-
-
Mitsutake, A.1
Sugita, Y.2
Okamoto, Y.3
-
33
-
-
0037150340
-
Atomistic simulation of the alpha(c)-relaxation in crystalline polyethylene
-
Mowry S. W., and G. C. Rutledge, "Atomistic Simulation of the Alpha(c)-Relaxation in Crystalline Polyethylene," Macromolecules, 35, 4539 (2002).
-
(2002)
Macromolecules
, vol.35
, pp. 4539
-
-
Mowry, S.W.1
Rutledge, G.C.2
-
34
-
-
0342572458
-
Adsorption of water vapor-methane mixtures on activated carbons
-
Muller, E. A., F. R. Hung, and K. E. Gubbins, "Adsorption of Water Vapor-Methane Mixtures on Activated Carbons," Langmuir, 16, 5418 (2000).
-
(2000)
Langmuir
, vol.16
, pp. 5418
-
-
Muller, E.A.1
Hung, F.R.2
Gubbins, K.E.3
-
35
-
-
0032144710
-
Simulation of vapor-liquid equilibria for alkane mixtures
-
Nath, S. K, F. A. Escobedo, J. J. de Pablo, and I. Patramai, "Simulation of Vapor-Liquid Equilibria for Alkane Mixtures," Ind. Eng. Chem. Res., 37, 3195 (1998).
-
(1998)
Ind. Eng. Chem. Res.
, vol.37
, pp. 3195
-
-
Nath, S.K.1
Escobedo, F.A.2
De Pablo, J.J.3
Patramai, I.4
-
36
-
-
0035249195
-
A new united atom force field for alpha-olefins
-
Nath, S. K., B. J. Banaszak, and J. J. de Pablo, "A New United Atom Force Field for Alpha-Olefins," J. Chem. Phys., 114, 3612 (2001).
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 3612
-
-
Nath, S.K.1
Banaszak, B.J.2
De Pablo, J.J.3
-
37
-
-
84907891355
-
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
-
Panagiotopoulos, A. Z., "Direct Determination of Phase Coexistence Properties of Fluids by Monte Carlo Simulation in a New Ensemble," Molec. Phys., 61, 813 (1987).
-
(1987)
Molec. Phys.
, vol.61
, pp. 813
-
-
Panagiotopoulos, A.Z.1
-
38
-
-
0005934707
-
Numerical prediction of the melting curve of n-Octane
-
Polson, J. M., and D. Frenkel, "Numerical Prediction of the Melting Curve of n-Octane," J. Chem. Phys., 111, 1501 (1999).
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 1501
-
-
Polson, J.M.1
Frenkel, D.2
-
39
-
-
0037080908
-
Global phase diagrams for freezing in porous media
-
Radhakrishnan, R., K. E. Gubbins, and M. Sliwinska-Bartkowiak, "Global Phase Diagrams for Freezing in Porous Media," J. Chem. Phys., 116, 1147 (2002).
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 1147
-
-
Radhakrishnan, R.1
Gubbins, K.E.2
Sliwinska-Bartkowiak, M.3
-
40
-
-
0037156112
-
Monte Carlo simulation of proteins through a random walk in energy space
-
Rathore, N. and J. J. de Pablo, "Monte Carlo Simulation of Proteins through a Random Walk in Energy Space," J. Chem. Phys., 116, 7225 (2002).
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 7225
-
-
Rathore, N.1
De Pablo, J.J.2
-
41
-
-
0034589956
-
Capillary condensation and hysteresis in disordered porous materials
-
Sarkisov, L., and P. A. Monson, "Capillary Condensation and Hysteresis in Disordered Porous Materials," Stud. Surf. Sci. Catal., 128, 21 (2000).
-
(2000)
Stud. Surf. Sci. Catal.
, vol.128
, pp. 21
-
-
Sarkisov, L.1
Monson, P.A.2
-
42
-
-
57249097736
-
Thermodynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate from Monte Carlo simulations
-
Shah, J. K., J. F. Brennecke, and E. J. Maginn, "Thermodynamic Properties of the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Hexafluorophosphate from Monte Carlo Simulations," Green Chem., 4, 112 (2002).
-
(2002)
Green Chem.
, vol.4
, pp. 112
-
-
Shah, J.K.1
Brennecke, J.F.2
Maginn, E.J.3
-
43
-
-
0038767500
-
Monte Carlo approaches to the protein folding problem
-
Skolnick, J., and A. Kolinski, "Monte Carlo Approaches to the Protein Folding Problem," Adv. Chem. Phys., 105, 203 (1999).
-
(1999)
Adv. Chem. Phys.
, vol.105
, pp. 203
-
-
Skolnick, J.1
Kolinski, A.2
-
44
-
-
0029764698
-
The crystal structure of a Llama heavy chain variable domain
-
Spinelli, S., L. Frenken, D. Bourgeois, L. de Ron, W. Bos, T. Verrips, C. Anguille, C. Cambillau, and M. Tegoni, "The Crystal Structure of a Llama Heavy Chain Variable Domain," Nature Struc. Biol., 3, 752 (1996).
-
(1996)
Nature Struc. Biol.
, vol.3
, pp. 752
-
-
Spinelli, S.1
Frenken, L.2
Bourgeois, D.3
De Ron, L.4
Bos, W.5
Verrips, T.6
Anguille, C.7
Cambillau, C.8
Tegoni, M.9
-
45
-
-
0034294024
-
Multidimensional replica-exchange method for free-energy calculations
-
Sugita, Y,. A. Kitao, and Y. Okamoto, "Multidimensional Replica-Exchange Method for Free-Energy Calculations," J. Chem. Phys., 113, 6042 (2000).
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 6042
-
-
Sugita, Y.1
Kitao, A.2
Okamoto, Y.3
-
46
-
-
0032800438
-
A novel approach to phase equilibria predictions using ab initio methods
-
Sum, A. K., and S. I. Sandler, "A Novel Approach to Phase Equilibria Predictions Using Ab Initio Methods," Ind. Eng. Chem. Res., 38, 2849 (1999).
-
(1999)
Ind. Eng. Chem. Res.
, vol.38
, pp. 2849
-
-
Sum, A.K.1
Sandler, S.I.2
-
47
-
-
5244330071
-
Pressure tensor for inhomogeneous fluids
-
Todd, B. D., D. J. Evans, and P. J. Daivis, "Pressure Tensor for Inhomogeneous Fluids," Phys. Rev. E, 52, 1627 (1995).
-
(1995)
Phys. Rev. E
, vol.52
, pp. 1627
-
-
Todd, B.D.1
Evans, D.J.2
Daivis, P.J.3
-
49
-
-
0342264577
-
An improved thermodynamic equation of state for hydrogen fluoride
-
Visco, D. P. Jr., and D. A. Kofke, "An Improved Thermodynamic Equation of State for Hydrogen Fluoride," Ind. Eng. Chem. Res., 38, 4125 (1999).
-
(1999)
Ind. Eng. Chem. Res.
, vol.38
, pp. 4125
-
-
Visco D.P., Jr.1
Kofke, D.A.2
-
50
-
-
0036040917
-
Extending the time scale in atomistic simulation of materials
-
Voter, A. F., F. Montalenti, and T. C. Germann, "Extending the Time Scale in Atomistic Simulation of Materials," Ann. Rev. Mater. Res., 32, 321 (2002).
-
(2002)
Ann. Rev. Mater. Res.
, vol.32
, pp. 321
-
-
Voter, A.F.1
Montalenti, F.2
Germann, T.C.3
-
51
-
-
6644221271
-
Efficient, multiple-range random walk algorithm to calculate the density of states
-
Wang, F. G., and D. P. Landau, "Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States," Phys. Rev. Lett., 86, 2050 (2001).
-
(2001)
Phys. Rev. Lett.
, vol.86
, pp. 2050
-
-
Wang, F.G.1
Landau, D.P.2
-
52
-
-
0001056843
-
Efficient Monte Carlo methods for cyclic peptides
-
Wu, M. G., and M. W. Deem, "Efficient Monte Carlo Methods for Cyclic Peptides," Molec. Phys., 97, 559 (1999).
-
(1999)
Molec. Phys.
, vol.97
, pp. 559
-
-
Wu, M.G.1
Deem, M.W.2
-
53
-
-
0001399419
-
Hyper-parallel tampering Monte Carlo: Application to the Lennard-Jones fluid and the restricted primitive model
-
Yan, Q., and J. J. de Pablo, "Hyper-Parallel Tampering Monte Carlo: Application to the Lennard-Jones Fluid and the Restricted Primitive Model," J. Chem. Phys., 111, 9509 (1999).
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 9509
-
-
Yan, Q.1
De Pablo, J.J.2
-
54
-
-
0037157290
-
Density of states Monte Carlo method for simulation of fluids
-
Yan, Q., R. Faller, and J. J. de Pablo, "Density of States Monte Carlo Method for Simulation of Fluids," J. Chem. Phys., 116, 8745 (2002).
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 8745
-
-
Yan, Q.1
Faller, R.2
De Pablo, J.J.3
-
55
-
-
0035828033
-
A new Monte Carlo simulation approach for the prediction of sorption equilibria of oligomers in polymer melts; Solubility of long alkanes in linear polyethylene
-
Zervopoulou, E., V. G. Mavrantzas, and D. N. Theodorou, "A New Monte Carlo Simulation Approach for the Prediction of Sorption Equilibria of Oligomers in Polymer Melts; Solubility of Long Alkanes in Linear Polyethylene," J. Chem. Phys., 115, 2860 (2001).
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 2860
-
-
Zervopoulou, E.1
Mavrantzas, V.G.2
Theodorou, D.N.3
|