-
2
-
-
84888372174
-
-
Monte Carlo methods, Methuen's monographs on applied probability and statistics. London: Methuen & Co Ltd
-
Hammersley JM, Handscomb DC. Monte Carlo methods, Methuen's monographs on applied probability and statistics. London: Methuen & Co Ltd; 1964
-
(1964)
-
-
Hammersley, J.M.1
Handscomb, D.C.2
-
3
-
-
5744249209
-
Equation of state calculations by fast computing machines
-
Metropolis N, Rosenbluth AW, Rosenbluth MN, Teller AH, Teller E. Equation of state calculations by fast computing machines. J Chem Phys. 1953; 21: 1087-1092
-
(1953)
J Chem Phys
, vol.21
, pp. 1087-1092
-
-
Metropolis, N.1
Rosenbluth, A.W.2
Rosenbluth, M.N.3
Teller, A.H.4
Teller, E.5
-
5
-
-
0005124847
-
-
Liu JHY, Brameld KA, Brant DA, Goddard WA III. Conformational analysis of aqueous pullulan oligomers: an effective computational approach, Polymer. 2002; 43: 509-516
-
(2002)
Conformational Analysis of Aqueous Pullulan Oligomers: An Effective Computational Approach, Polymer
, vol.43
, pp. 509-516
-
-
Liu, J.H.Y.1
Brameld, K.A.2
Brant, D.A.3
-
6
-
-
0034045680
-
Petroleum tricyclic terpanes: Predicted physicochemical behavior from molecular mechanics calculations
-
Peters KE. Petroleum tricyclic terpanes: predicted physicochemical behavior from molecular mechanics calculations. Org Geochem. 2000; 31: 497-507
-
(2000)
Org Geochem
, vol.31
, pp. 497-507
-
-
Peters, K.E.1
-
7
-
-
1642383754
-
Correlation between the microscopic morphology and the solid-state photoluminescence properties in fluorene-based polymers and copolymers
-
Surin M, Hennebicq E, Ego C, Marsitzky D, Grimsdale AC, Mllen K, Brdas JL, Lazzaroni R, Leclre P. Correlation between the microscopic morphology and the solid-state photoluminescence properties in fluorene-based polymers and copolymers. Chem Mater. 2004; 16: 994-1001
-
(2004)
Chem Mater
, vol.16
, pp. 994-1001
-
-
Surin, M.1
Hennebicq, E.2
Ego, C.3
Marsitzky, D.4
Grimsdale, A.C.5
Mllen, K.6
Brdas, J.L.7
Lazzaroni, R.8
Leclre, P.9
-
8
-
-
84986516367
-
Molecular silverware. I. General solutions to excluded volume constrained problems
-
Blanco M. Molecular silverware. I. General solutions to excluded volume constrained problems. J Comput Chem. 1991; 12: 237-247
-
(1991)
J Comput Chem
, vol.12
, pp. 237-247
-
-
Blanco, M.1
-
9
-
-
46149113718
-
Mesoscale model parameters from molecular cluster calculations
-
Akkermans RLC. Mesoscale model parameters from molecular cluster calculations. J Chem Phys. 2008; 128: 244904
-
(2008)
J Chem Phys
, vol.128
, pp. 244904
-
-
Akkermans, R.L.C.1
-
10
-
-
66549093474
-
Effect of molecular weight on hydrated morphologies of the short-side-chain perfluorosulfonic acid membrane
-
Wu D, Paddison SJ, Elliott JA. Effect of molecular weight on hydrated morphologies of the short-side-chain perfluorosulfonic acid membrane. Macromolecules. 2009; 42: 3358-3367
-
(2009)
Macromolecules
, vol.42
, pp. 3358-3367
-
-
Wu, D.1
Paddison, S.J.2
Elliott, J.A.3
-
11
-
-
84862908211
-
Size-dependent properties of small unilamellar vesicles formed by model lipids
-
Lin CM, Li CS, Sheng YJ, Wu DT, Tsao HK. Size-dependent properties of small unilamellar vesicles formed by model lipids. Langmuir. 2012; 28: 689-700
-
(2012)
Langmuir
, vol.28
, pp. 689-700
-
-
Lin, C.M.1
Li, C.S.2
Sheng, Y.J.3
Wu, D.T.4
Tsao, H.K.5
-
12
-
-
77953236977
-
Predicting the formation and stability of amorphous small molecule binary mixtures from computationally determined Flory-Huggins interaction parameter and phase diagram
-
Pajula K, Taskinen M, Lehto VP, Ketolainen J, Korhonen O. Predicting the formation and stability of amorphous small molecule binary mixtures from computationally determined Flory-Huggins interaction parameter and phase diagram. Mol Pharmaceut. 2010; 7: 795-804
-
(2010)
Mol Pharmaceut
, vol.7
, pp. 795-804
-
-
Pajula, K.1
Taskinen, M.2
Lehto, V.P.3
Ketolainen, J.4
Korhonen, O.5
-
13
-
-
33846256221
-
A molecular simulation study of a series of cyclohexanone formaldehyde resins: Properties and applications in plastic printing
-
Ren H, Zhang Q, Chen X, Zhao W, Zhang J, Zhang H, Zeng R, Xu S. A molecular simulation study of a series of cyclohexanone formaldehyde resins: properties and applications in plastic printing. Polymer. 2007; 48: 887-893
-
(2007)
Polymer
, vol.48
, pp. 887-893
-
-
Ren, H.1
Zhang, Q.2
Chen, X.3
Zhao, W.4
Zhang, J.5
Zhang, H.6
Zeng, R.7
Xu, S.8
-
14
-
-
34247621261
-
Hydrogen storage in microporous hypercrosslinked organic polymer networks
-
Wood CD, Tan B, Trewin A, Niu H, Bradshaw D, Rosseinsky MJ, Khimyak YZ, Campbell NL, Kirk R, Stöckel E, Cooper AI. Hydrogen storage in microporous hypercrosslinked organic polymer networks. Chem Mater. 2007; 19: 2034-2048
-
(2007)
Chem Mater
, vol.19
, pp. 2034-2048
-
-
Wood, C.D.1
Tan, B.2
Trewin, A.3
Niu, H.4
Bradshaw, D.5
Rosseinsky, M.J.6
Khimyak, Y.Z.7
Campbell, N.L.8
Kirk, R.9
Stöckel, E.10
Cooper, A.I.11
-
15
-
-
51349127016
-
Microporous organic polymers for methane storage
-
Wood CD, Tan B, Trewin A, Su F, Rosseinsky MJ, Bradshaw D, Sun Y, Zhou L, Cooper AI. Microporous organic polymers for methane storage. Adv Mater. 2008; 20: 1916-1921
-
(2008)
Adv Mater
, vol.20
, pp. 1916-1921
-
-
Wood, C.D.1
Tan, B.2
Trewin, A.3
Su, F.4
Rosseinsky, M.J.5
Bradshaw, D.6
Sun, Y.7
Zhou, L.8
Cooper, A.I.9
-
16
-
-
77951678434
-
Lithium-doped conjugated microporous polymers for reversible hydrogen storage
-
Li A, Lu RF, Wang Y, Wang X, Han KL, Deng WQ. Lithium-doped conjugated microporous polymers for reversible hydrogen storage. Angew Chem Int Ed. 2010; 49: 3330-3333
-
(2010)
Angew Chem Int Ed
, vol.49
, pp. 3330-3333
-
-
Li, A.1
Lu, R.F.2
Wang, Y.3
Wang, X.4
Han, K.L.5
Deng, W.Q.6
-
17
-
-
33847285473
-
Analyzing adsorption and diffusion behaviors of ethanol/water through silicalite membranes by molecular simulation
-
Yang JZ, Liu QL, Wang T. Analyzing adsorption and diffusion behaviors of ethanol/water through silicalite membranes by molecular simulation. J Membr Sci. 2007; 291: 1-9
-
(2007)
J Membr Sci
, vol.291
, pp. 1-9
-
-
Yang, J.Z.1
Liu, Q.L.2
Wang, T.3
-
18
-
-
57649224274
-
Experimental and molecular simulation studies of a ZSM-5-MCM-41 micro-mesoporous molecular sieve
-
Huiyong C, Hongxia X, Xianying C, Yu Q. Experimental and molecular simulation studies of a ZSM-5-MCM-41 micro-mesoporous molecular sieve. Micropor Mesopor Mater. 2009; 118: 396-402
-
(2009)
Micropor Mesopor Mater
, vol.118
, pp. 396-402
-
-
Huiyong, C.1
Hongxia, X.2
Xianying, C.3
Yu, Q.4
-
19
-
-
77957927786
-
Computational screening of metal-organic frameworks for large-molecule chemical sensing
-
Greathouse JA, Ockwig NW, Criscenti LJ, Guilinger TR, Pohl P, Allendorf MD. Computational screening of metal-organic frameworks for large-molecule chemical sensing. Phys Chem Chem Phys. 2010; 12: 12621-12629
-
(2010)
Phys Chem Chem Phys
, vol.12
, pp. 12621-12629
-
-
Greathouse, J.A.1
Ockwig, N.W.2
Criscenti, L.J.3
Guilinger, T.R.4
Pohl, P.5
Allendorf, M.D.6
-
20
-
-
77954243451
-
Electrochemical behavior of nickel in nitric acid and its corrosion inhibition using some thiosemicarbazone derivatives
-
Khaled K. Electrochemical behavior of nickel in nitric acid and its corrosion inhibition using some thiosemicarbazone derivatives. Electrochim Acta. 2010; 55: 5375-5383
-
(2010)
Electrochim Acta
, vol.55
, pp. 5375-5383
-
-
Khaled, K.1
-
21
-
-
77955659348
-
Experimental, density function theory calculations and molecular dynamics simulations to investigate the adsorption of some thiourea derivatives on iron surface in nitric acid solutions
-
Khaled K. Experimental, density function theory calculations and molecular dynamics simulations to investigate the adsorption of some thiourea derivatives on iron surface in nitric acid solutions. Appl Surface Sci. 2010; 256: 6753-6763
-
(2010)
Appl Surface Sci
, vol.256
, pp. 6753-6763
-
-
Khaled, K.1
-
22
-
-
84855886108
-
Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1 M HCl
-
Musa AY, Jalgham RT, Mohamad AB. Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1 M HCl. Corros Sci. 2012; 56: 176-183
-
(2012)
Corros Sci
, vol.56
, pp. 176-183
-
-
Musa, A.Y.1
Jalgham, R.T.2
Mohamad, A.B.3
-
23
-
-
78649875016
-
Direct evidence of ZnO morphology modification via the selective adsorption of ZnO-binding peptides
-
Liang MK, Deschaume O, Patwardhan SV, Perry CC. Direct evidence of ZnO morphology modification via the selective adsorption of ZnO-binding peptides. J Mater Chem. 2011; 21: 80-89
-
(2011)
J Mater Chem
, vol.21
, pp. 80-89
-
-
Liang, M.K.1
Deschaume, O.2
Patwardhan, S.V.3
Perry, C.C.4
-
24
-
-
0000821714
-
Detailed molecular structure of a vinyl polymer glass
-
Theodorou DN, Suter UW. Detailed molecular structure of a vinyl polymer glass. Macromolecules. 1985; 18: 1467-1478
-
(1985)
Macromolecules
, vol.18
, pp. 1467-1478
-
-
Theodorou, D.N.1
Suter, U.W.2
-
25
-
-
84863136276
-
The soft-confined method for creating molecular models of amorphous polymer surfaces
-
Liu H, Li Y, Krause WE, Rojas OJ, Pasquinelli MA. The soft-confined method for creating molecular models of amorphous polymer surfaces. J Phys Chem B. 2012; 116: 1570-1578
-
(2012)
J Phys Chem B
, vol.116
, pp. 1570-1578
-
-
Liu, H.1
Li, Y.2
Krause, W.E.3
Rojas, O.J.4
Pasquinelli, M.A.5
-
26
-
-
34547918354
-
Novel nanocomposite pervaporation membranes composed of poly(vinyl alcohol) and chitosan-wrapped carbon nanotube
-
Peng F, Pan F, Sun H, Lu L, Jiang Z. Novel nanocomposite pervaporation membranes composed of poly(vinyl alcohol) and chitosan-wrapped carbon nanotube. J Membr Sci. 2007; 300: 13-19
-
(2007)
J Membr Sci
, vol.300
, pp. 13-19
-
-
Peng, F.1
Pan, F.2
Sun, H.3
Lu, L.4
Jiang, Z.5
-
27
-
-
23944490622
-
Investigation of moisture diffusion in epoxy system: Experiments and molecular dynamics simulations
-
Lin Y, Chen X. Investigation of moisture diffusion in epoxy system: experiments and molecular dynamics simulations. Chem Phys Lett. 2005; 412: 322-326
-
(2005)
Chem Phys Lett
, vol.412
, pp. 322-326
-
-
Lin, Y.1
Chen, X.2
-
28
-
-
33845468345
-
Diffusion behavior of benzene/cyclohexane molecules in poly(vinyl alcohol)-graphite hybrid membranes by molecular dynamics simulation
-
Pan F, Peng F, Jiang Z. Diffusion behavior of benzene/cyclohexane molecules in poly(vinyl alcohol)-graphite hybrid membranes by molecular dynamics simulation. Chem Eng Sci. 2007; 62: 703-710
-
(2007)
Chem Eng Sci
, vol.62
, pp. 703-710
-
-
Pan, F.1
Peng, F.2
Jiang, Z.3
-
29
-
-
79955888205
-
Basic thermo-mechanical property estimation of a 3D-crosslinked epoxy/SiO2 interface using molecular modelling
-
Hölck O, Dermitzaki E, Wunderle B, Bauer J, Michel B. Basic thermo-mechanical property estimation of a 3D-crosslinked epoxy/SiO2 interface using molecular modelling. Microelectron Reliab. 2011; 51: 1027-1034
-
(2011)
Microelectron Reliab
, vol.51
, pp. 1027-1034
-
-
Hölck, O.1
Dermitzaki, E.2
Wunderle, B.3
Bauer, J.4
Michel, B.5
-
30
-
-
0035945411
-
Crystal structure of a rigid ferrocene-based macrocycle from high-resolution X-ray powder diffraction
-
Dinnebier RE, Ding L, Ma K, Neumann MA, Tanpipat N, Leusen FJJ, Stephens PW, Wagner M. Crystal structure of a rigid ferrocene-based macrocycle from high-resolution X-ray powder diffraction. Organometallics. 2001; 20: 5642-5647
-
(2001)
Organometallics
, vol.20
, pp. 5642-5647
-
-
Dinnebier, R.E.1
Ding, L.2
Ma, K.3
Neumann, M.A.4
Tanpipat, N.5
Leusen, F.J.J.6
Stephens, P.W.7
Wagner, M.8
-
31
-
-
0042266402
-
The crystal structure of methane phase III
-
Neumann MA, Press W, Nöldeke C, Asmussen B, Prager M, Ibberson RM. The crystal structure of methane phase III. J Chem Phys. 2003; 119: 1586-1589
-
(2003)
J Chem Phys
, vol.119
, pp. 1586-1589
-
-
Neumann, M.A.1
Press, W.2
Nöldeke, C.3
Asmussen, B.4
Prager, M.5
Ibberson, R.M.6
-
32
-
-
77956291632
-
Extra-large pore zeolite (ITQ-40) with the lowest framework density containing double four-and double three-rings
-
Corma A, D'iaz-Cabanas MJ, Jiang J, Afeworki M, Dorset DL, Soled SL, Strohmaier KG. Extra-large pore zeolite (ITQ-40) with the lowest framework density containing double four-and double three-rings. Proc Natl Acad Sci. 2010; 107: 13997-14002
-
(2010)
Proc Natl Acad Sci
, vol.107
, pp. 13997-14002
-
-
Corma, A.1
D'Iaz-Cabanas, M.J.2
Jiang, J.3
Afeworki, M.4
Dorset, D.L.5
Soled, S.L.6
Strohmaier, K.G.7
-
33
-
-
48849094070
-
Molecular magnets based on two-dimensional Mn(II)-nitronyl nitroxide frameworks in layered structures
-
Luneau D, Borta A, Chumakov Y, Jacquot JF, Jeanneau E, Lescop C, Rey P. Molecular magnets based on two-dimensional Mn(II)-nitronyl nitroxide frameworks in layered structures. Inorg Chim Acta. 2008; 361: 3669-3676
-
(2008)
Inorg Chim Acta
, vol.361
, pp. 3669-3676
-
-
Luneau, D.1
Borta, A.2
Chumakov, Y.3
Jacquot, J.F.4
Jeanneau, E.5
Lescop, C.6
Rey, P.7
-
34
-
-
33745728768
-
High-spin-and low-spin-state structures of [Fe(chloroethyltetrazole) 6](ClO 4) 2 from synchrotron powder diffraction data
-
Dova E, Peschar R, Sakata M, Kato K, Schenk H. High-spin-and low-spin-state structures of [Fe(chloroethyltetrazole) 6](ClO 4) 2 from synchrotron powder diffraction data. Chemistry-Eur J. 2006; 12: 5043-5052
-
(2006)
Chemistry-Eur J
, vol.12
, pp. 5043-5052
-
-
Dova, E.1
Peschar, R.2
Sakata, M.3
Kato, K.4
Schenk, H.5
-
35
-
-
24344462659
-
Energy ranking of molecular crystals using density functional theory calculations and an empirical van der Waals correction
-
Neumann MA, Perrin MA. energy ranking of molecular crystals using density functional theory calculations and an empirical van der Waals correction. J Phys Chem B. 2005; 109: 15531-15541
-
(2005)
J Phys Chem B
, vol.109
, pp. 15531-15541
-
-
Neumann, M.A.1
Perrin, M.A.2
-
36
-
-
8844258029
-
An Assessment of lattice energy minimization for the prediction of molecular organic crystal structures
-
Day GM, Chisholm J, Shan N, Motherwell WDS, Jones W. An Assessment of lattice energy minimization for the prediction of molecular organic crystal structures. Cryst Growth Des. 2004; 4: 1327-1340
-
(2004)
Cryst Growth des
, vol.4
, pp. 1327-1340
-
-
Day, G.M.1
Chisholm, J.2
Shan, N.3
Motherwell, W.D.S.4
Jones, W.5
-
37
-
-
0037262232
-
A whole output strategy for polymorph screening: Combining crystal structure prediction, graph set analysis, and targeted crystallization experiments in the case of diflunisal
-
Cross WI, Blagden N, Davey RJ, Pritchard RG, Neumann MA, Roberts RJ, Rowe RC. A whole output strategy for polymorph screening: combining crystal structure prediction, graph set analysis, and targeted crystallization experiments in the case of diflunisal. Cryst Growth Des. 2003; 3: 151-158
-
(2003)
Cryst Growth des
, vol.3
, pp. 151-158
-
-
Cross, W.I.1
Blagden, N.2
Davey, R.J.3
Pritchard, R.G.4
Neumann, M.A.5
Roberts, R.J.6
Rowe, R.C.7
-
38
-
-
0037265598
-
Crystal structure prediction of diastereomeric salts: A step toward rationalization of racemate resolution
-
Leusen FJJ. Crystal structure prediction of diastereomeric salts: a step toward rationalization of racemate resolution. Cryst Growth Des. 2003; 3: 189-192
-
(2003)
Cryst Growth des
, vol.3
, pp. 189-192
-
-
Leusen, F.J.J.1
-
39
-
-
0038144869
-
The supramolecular synthon approach to crystal structure prediction
-
Sarma JARP, Desiraju GR. The supramolecular synthon approach to crystal structure prediction. Cryst Growth Des. 2002; 2: 93-100.
-
(2002)
Cryst Growth des
, vol.2
, pp. 93-100
-
-
Sarma, J.1
Desiraju, G.R.2
|