-
1
-
-
33846863576
-
Storage and separation of CO2 and CH4 in silicalite, C-168 schwarzite, and IRMOF-1: A comparative study from Monte Carlo simulation
-
10.1021/la062289p 1:CAS:528:DC%2BD28Xht1Sqtb7P 10.1021/la062289p
-
Babarao, R., Hu, Z., Jiang, J., Chempath, S., Sandler, S.I.: Storage and separation of CO2 and CH4 in silicalite, C-168 schwarzite, and IRMOF-1: a comparative study from Monte Carlo simulation. Langmuir 23(2), 659-666 (2007). doi: 10.1021/la062289p
-
(2007)
Langmuir
, vol.23
, Issue.2
, pp. 659-666
-
-
Babarao, R.1
Hu, Z.2
Jiang, J.3
Chempath, S.4
Sandler, S.I.5
-
2
-
-
84986513567
-
Determining atom-centered monopoles from molecular electrostatic potentials. the need for high sampling density in formamide conformational analysis
-
10.1002/jcc.540110311 1:CAS:528:DyaK3cXitFGrtr4%3D 10.1002/jcc.540110311
-
Breneman, C.M., Wiberg, K.B.: Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis. J. Comput. Chem. 11(3), 361-373 (1990). doi: 10.1002/jcc.540110311
-
(1990)
J. Comput. Chem.
, vol.11
, Issue.3
, pp. 361-373
-
-
Breneman, C.M.1
Wiberg, K.B.2
-
3
-
-
84880701635
-
Study of thermodynamic characteristics of CO adsorption on Li exchanged zeolites
-
10.1007/s10450-012-9461-8 1:CAS:528:DC%2BC3sXlslSisL0%3D 10.1007/s10450-012-9461-8
-
Cicmanec, P., Bulanek, R., Frydova, E., Kolarova, M.: Study of thermodynamic characteristics of CO adsorption on Li exchanged zeolites. Adsorpt. J. Int. Adsorpt. Soc. 19(2-4), 381-389 (2013). doi: 10.1007/s10450-012-9461-8
-
(2013)
Adsorpt. J. Int. Adsorpt. Soc.
, vol.19
, Issue.2-4
, pp. 381-389
-
-
Cicmanec, P.1
Bulanek, R.2
Frydova, E.3
Kolarova, M.4
-
4
-
-
34447260582
-
An all-electron numerical method for solving the local density functional for polyatomic molecules
-
10.1063/1.458452 1:CAS:528:DyaK3cXht1Ggu7o%3D 10.1063/1.458452
-
Delley, B.: An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys. 92(1), 508-517 (1990). doi: 10.1063/1.458452
-
(1990)
J. Chem. Phys.
, vol.92
, Issue.1
, pp. 508-517
-
-
Delley, B.1
-
5
-
-
0001765695
-
Analytic energy derivatives in the numerical local-density-functional approach
-
10.1063/1.460208 1:CAS:528:DyaK3MXksFOgtb4%3D 10.1063/1.460208
-
Delley, B.: Analytic energy derivatives in the numerical local-density-functional approach. J. Chem. Phys. 94(11), 7245-7250 (1991). doi: 10.1063/1.460208
-
(1991)
J. Chem. Phys.
, vol.94
, Issue.11
, pp. 7245-7250
-
-
Delley, B.1
-
6
-
-
0034319689
-
From molecules to solids with the DMol3 approach
-
10.1063/1.1316015 1:CAS:528:DC%2BD3cXnslOntro%3D 10.1063/1.1316015
-
Delley, B.: From molecules to solids with the DMol3 approach. J. Chem. Phys. 113(18), 7756-7764 (2000). doi: 10.1063/1.1316015
-
(2000)
J. Chem. Phys.
, vol.113
, Issue.18
, pp. 7756-7764
-
-
Delley, B.1
-
7
-
-
84862215142
-
Structure and dynamics of the functionalized MOF type UiO-66(Zr): NMR and dielectric relaxation spectroscopies coupled with DFT calculations
-
10.1021/cm300863c 1:CAS:528:DC%2BC38XntlOgu7Y%3D 10.1021/cm300863c
-
Devautour-Vinot, S., Maurin, G., Serre, C., Horcajada, P., Paula da Cunha, D., Guillerm, V., de Souza Costa, E., Taulelle, F., Martineau, C.: Structure and dynamics of the functionalized MOF type UiO-66(Zr): NMR and dielectric relaxation spectroscopies coupled with DFT calculations. Chem. Mater. 24(11), 2168-2177 (2012). doi: 10.1021/cm300863c
-
(2012)
Chem. Mater.
, vol.24
, Issue.11
, pp. 2168-2177
-
-
Devautour-Vinot, S.1
Maurin, G.2
Serre, C.3
Horcajada, P.4
Paula Da Cunha, D.5
Guillerm, V.6
De Souza Costa, E.7
Taulelle, F.8
Martineau, C.9
-
8
-
-
79751529276
-
Adsorption performance of VOCs in ordered mesoporous silicas with different pore structures and surface chemistry
-
10.1016/j.jhazmat.2010.12.051 1:CAS:528:DC%2BC3MXhvVais7w%3D 10.1016/j.jhazmat.2010.12.051
-
Dou, B., Hu, Q., Li, J., Qiao, S., Hao, Z.: Adsorption performance of VOCs in ordered mesoporous silicas with different pore structures and surface chemistry. J. Hazard. Mater. 186(2-3), 1615-1624 (2011). doi: 10.1016/j.jhazmat.2010.12.051
-
(2011)
J. Hazard. Mater.
, vol.186
, Issue.2-3
, pp. 1615-1624
-
-
Dou, B.1
Hu, Q.2
Li, J.3
Qiao, S.4
Hao, Z.5
-
9
-
-
35348919364
-
Snurr RQ (2007) Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1
-
10.1016/j.fluid.2007.07.042 1:CAS:528:DC%2BD2sXhtFyks73K 10.1016/j.fluid.2007.07.042
-
Dubbeldam, D., Frost, H., Walton, K.S.: Snurr RQ (2007) Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1. Fluid Phase Equilibria 261(1-2), 152-161 (2007). doi: 10.1016/j.fluid.2007.07.042
-
(2007)
Fluid Phase Equilibria
, vol.261
, Issue.1-2
, pp. 152-161
-
-
Dubbeldam, D.1
Frost, H.2
Walton, K.S.3
-
10
-
-
0037127013
-
Systematic design of pore size and functionality in isoreticular MOFs and their application in methane storage
-
10.1126/science.1067208 1:CAS:528:DC%2BD1cXhtlyrtLjP 10.1126/science. 1067208
-
Eddaoudi, M., Kim, J., Rosi, N., Vodak, D., Wachter, J., O'Keeffe, M., Yaghi, O.M.: Systematic design of pore size and functionality in isoreticular MOFs and their application in methane storage. Science 295(5554), 469-472 (2002). doi: 10.1126/science.1067208
-
(2002)
Science
, vol.295
, Issue.5554
, pp. 469-472
-
-
Eddaoudi, M.1
Kim, J.2
Rosi, N.3
Vodak, D.4
Wachter, J.5
O'Keeffe, M.6
Yaghi, O.M.7
-
11
-
-
84889639212
-
Recent developments in first-principles force fields for molecules in nanoporous materials
-
10.1039/C3TA13073H 1:CAS:528:DC%2BC3sXhvVOgtbzE 10.1039/c3ta13073h
-
Fang, H., Demir, H., Kamakoti, P., Sholl, D.S.: Recent developments in first-principles force fields for molecules in nanoporous materials. J. Mater. Chem. A 2(2), 274-291 (2014). doi: 10.1039/C3TA13073H
-
(2014)
J. Mater. Chem. A
, vol.2
, Issue.2
, pp. 274-291
-
-
Fang, H.1
Demir, H.2
Kamakoti, P.3
Sholl, D.S.4
-
12
-
-
20344401775
-
Crystallized frameworks with giant pores: Are there limits to the possible?
-
10.1021/ar040163i 1:CAS:528:DC%2BD2MXksFSgsw%3D%3D 10.1021/ar040163i
-
Ferey, G., Mellot, D.C., Serre, C., Millange, F.: Crystallized frameworks with giant pores: are there limits to the possible? Acc. Chem. Res. 38(4), 217-225 (2005). doi: 10.1021/ar040163i
-
(2005)
Acc. Chem. Res.
, vol.38
, Issue.4
, pp. 217-225
-
-
Ferey, G.1
Mellot, D.C.2
Serre, C.3
Millange, F.4
-
13
-
-
13744262633
-
DFT computational rationalization of an unusual spin ground state in an Mn-12 single-molecule magnet with a low-symmetry loop structure
-
10.1002/anie.200461820 1:CAS:528:DC%2BD2MXht1egurw%3D 10.1002/anie.200461820
-
Foguet Albiol, D., O'Brien, T.A., Wernsdorfer, W., Moulton, B., Zaworotko, M.J., Abboud, K.A., Christou, G.: DFT computational rationalization of an unusual spin ground state in an Mn-12 single-molecule magnet with a low-symmetry loop structure. Angew. Chem. Int. Ed. 44(6), 897-901 (2005). doi: 10.1002/anie.200461820
-
(2005)
Angew. Chem. Int. Ed.
, vol.44
, Issue.6
, pp. 897-901
-
-
Foguet Albiol, D.1
O'Brien, T.A.2
Wernsdorfer, W.3
Moulton, B.4
Zaworotko, M.J.5
Abboud, K.A.6
Christou, G.7
-
14
-
-
84856545914
-
The effect of framework flexibility on diffusion of small molecules in the metal-organic framework IRMOF-1
-
Ford, D.C., Dubbeldam, D., Snurr, R.Q.: The effect of framework flexibility on diffusion of small molecules in the metal-organic framework IRMOF-1. Diffus. Fundam. 11(78), 1-8 (2009)
-
(2009)
Diffus. Fundam.
, vol.11
, Issue.78
, pp. 1-8
-
-
Ford, D.C.1
Dubbeldam, D.2
Snurr, R.Q.3
-
15
-
-
79959190033
-
-
Gaussian Inc Wallingford
-
Frisch, M.J., Trucks, G.W., Schlegel, H.B.: Gaussian 09, revision D. 01. Gaussian Inc, Wallingford (2009)
-
(2009)
Gaussian 09, Revision D. 01
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
-
16
-
-
84883066942
-
The chemistry and applications of metal-organic frameworks
-
10.1126/science.1230444 10.1126/science.1230444
-
Furukawa, H., Cordova, K.E., O'Keeffe, M., Yaghi, O.M.: The chemistry and applications of metal-organic frameworks. Science 341(6149), 1230444 (2013). doi: 10.1126/science.1230444
-
(2013)
Science
, vol.341
, Issue.6149
, pp. 1230444
-
-
Furukawa, H.1
Cordova, K.E.2
O'Keeffe, M.3
Yaghi, O.M.4
-
17
-
-
49649133169
-
The effect of d-functions on molecular orbital energies for hydrocarbons
-
10.1016/0009-2614(72)80259-8 1:CAS:528:DyaE38Xls1ertLo%3D 10.1016/0009-2614(72)80259-8
-
Hariharan, P.C., Pople, J.A.: The effect of d-functions on molecular orbital energies for hydrocarbons. Chem. Phys. Lett. 16(2), 217-219 (1972). doi: 10.1016/0009-2614(72)80259-8
-
(1972)
Chem. Phys. Lett.
, vol.16
, Issue.2
, pp. 217-219
-
-
Hariharan, P.C.1
Pople, J.A.2
-
18
-
-
84873386815
-
Liquid chromatographic separation in metal-organic framework MIL-101: A molecular simulation study
-
10.1021/la3045972 1:CAS:528:DC%2BC3sXlt1eqsA%3D%3D 10.1021/la3045972
-
Hu, Z., Chen, Y., Jiang, J.: Liquid chromatographic separation in metal-organic framework MIL-101: a molecular simulation study. Langmuir 29(5), 1650-1656 (2013). doi: 10.1021/la3045972
-
(2013)
Langmuir
, vol.29
, Issue.5
, pp. 1650-1656
-
-
Hu, Z.1
Chen, Y.2
Jiang, J.3
-
19
-
-
84855169876
-
The effect of pore structure of zeolite on the adsorption of VOCs and their desorption properties by microwave heating
-
10.1016/j.micromeso.2011.11.051 1:CAS:528:DC%2BC38XpsFCrug%3D%3D 10.1016/j.micromeso.2011.11.051
-
Kim, K.J., Ahn, H.G.: The effect of pore structure of zeolite on the adsorption of VOCs and their desorption properties by microwave heating. Microporous Mesoporous Mater. 152, 78-83 (2012). doi: 10.1016/j.micromeso.2011. 11.051
-
(2012)
Microporous Mesoporous Mater.
, vol.152
, pp. 78-83
-
-
Kim, K.J.1
Ahn, H.G.2
-
20
-
-
0031381564
-
Supercooled cirrus cloud formation modified by nitric acid pollution of the upper troposphere
-
10.1029/97gl02996 1:CAS:528:DyaK1cXjvFCq 10.1029/97GL02996
-
Laaksonen, A., Hienola, J., Kulmala, M., Arnold, F.: Supercooled cirrus cloud formation modified by nitric acid pollution of the upper troposphere. Geophys. Res. Lett. 24(23), 3009-3012 (1997). doi: 10.1029/97gl02996
-
(1997)
Geophys. Res. Lett.
, vol.24
, Issue.23
, pp. 3009-3012
-
-
Laaksonen, A.1
Hienola, J.2
Kulmala, M.3
Arnold, F.4
-
21
-
-
84864266903
-
Adsorption onto activated carbon fiber cloth and electrothermal desorption of volatile organic compound (VOCs): A specific review
-
10.1016/S1004-9541(11)60207-3
-
Le Cloirec, P.: Adsorption onto activated carbon fiber cloth and electrothermal desorption of volatile organic compound (VOCs): a specific review. Chin. J. Chem. Eng. 20(3), 461-468 (2012)
-
(2012)
Chin. J. Chem. Eng.
, vol.20
, Issue.3
, pp. 461-468
-
-
Le Cloirec, P.1
-
22
-
-
84867969902
-
Synthesis, characterization and sorption properties of NH2-MIL-47
-
10.1039/C2CP42137B 1:CAS:528:DC%2BC38XhsFGmurnM 10.1039/c2cp42137b
-
Leus, K., Couck, S., Vandichel, M., Vanhaelewyn, G., Liu, Y-.Y., Marin, G.B., Driessche, I.V., Depla, D., Waroquier, M., Speybroeck, V.V., Denayer, J.F.M., Voort, P.V.D.: Synthesis, characterization and sorption properties of NH2-MIL-47. Phys. Chem. Chem. Phys. 14(44), 15562-15570 (2012). doi: 10.1039/C2CP42137B
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, Issue.44
, pp. 15562-15570
-
-
Leus, K.1
Couck, S.2
Vandichel, M.3
Vanhaelewyn, G.4
Liu, Y.-Y.5
Marin, G.B.6
Driessche, I.V.7
Depla, D.8
Waroquier, M.9
Speybroeck, V.V.10
Denayer, J.F.M.11
Voort, P.V.D.12
-
23
-
-
67650159308
-
2 separation
-
10.1016/j.egypro.2009.01.166 1:CAS:528:DC%2BD1MXht1yru7zM 10.1016/j.egypro.2009.01.166
-
2 separation. Energy Procedia 1(1), 1265-1271 (2009). doi: 10.1016/j.egypro.2009.01.166
-
(2009)
Energy Procedia
, vol.1
, Issue.1
, pp. 1265-1271
-
-
Liang, Z.1
Marshall, M.2
Chaffee, A.L.3
-
24
-
-
84872058364
-
Synthesis, characterization, and hydrogen storage study by hydrogen spillover of MIL-101 metal organic frameworks
-
10.1007/s10450-012-9438-7 1:CAS:528:DC%2BC38Xhs1WlsbvM 10.1007/s10450-012-9438-7
-
Lin, K.-S., Adhikari, A.K., Su, Y.-H., Shu, C.-W., Chan, H.-Y.: Synthesis, characterization, and hydrogen storage study by hydrogen spillover of MIL-101 metal organic frameworks. Adsorpt. J. Int. Adsorpt. Soc. 18(5-6), 483-491 (2012). doi: 10.1007/s10450-012-9438-7
-
(2012)
Adsorpt. J. Int. Adsorpt. Soc.
, vol.18
, Issue.5-6
, pp. 483-491
-
-
Lin, K.-S.1
Adhikari, A.K.2
Su, Y.-H.3
Shu, C.-W.4
Chan, H.-Y.5
-
25
-
-
84873681521
-
2 adsorption on zeolitic imidazolate frameworks: ZIF-8 and amine-modified ZIF-8
-
10.1007/s10450-012-9407-1 10.1007/s10450-012-9407-1
-
2 adsorption on zeolitic imidazolate frameworks: ZIF-8 and amine-modified ZIF-8. Adsorpt. J. Int. Adsorpt. Soc. 19(1), 25-37 (2013). doi: 10.1007/s10450-012-9407-1
-
(2013)
Adsorpt. J. Int. Adsorpt. Soc.
, vol.19
, Issue.1
, pp. 25-37
-
-
Liu, D.F.1
Wu, Y.B.2
Xia, Q.B.3
Li, Z.4
Xi, H.X.5
-
26
-
-
79551532786
-
Effects of chemical functional groups on elemental mercury adsorption on carbonaceous surfaces
-
10.1016/j.jhazmat.2010.10.089 1:CAS:528:DC%2BC3MXhsFart7g%3D 10.1016/j.jhazmat.2010.10.089
-
Liu, J., Cheney, M.A., Wu, F., Li, M.: Effects of chemical functional groups on elemental mercury adsorption on carbonaceous surfaces. J. Hazard. Mater. 186(1), 108-113 (2011). doi: 10.1016/j.jhazmat.2010.10.089
-
(2011)
J. Hazard. Mater.
, vol.186
, Issue.1
, pp. 108-113
-
-
Liu, J.1
Cheney, M.A.2
Wu, F.3
Li, M.4
-
27
-
-
84865118823
-
2 binding in zeolitic imidazolate frameworks: Density functional theory study
-
10.1021/jp302619m 1:CAS:528:DC%2BC38XhtVygu7%2FK 10.1021/jp302619m
-
2 binding in zeolitic imidazolate frameworks: density functional theory study. J. Phys. Chem. C 116(32), 16985-16991 (2012). doi: 10.1021/jp302619m
-
(2012)
J. Phys. Chem. C
, vol.116
, Issue.32
, pp. 16985-16991
-
-
Liu, Y.1
Liu, J.2
Chang, M.3
Zheng, C.G.4
-
28
-
-
77954248761
-
Trends in the adsorption of volatile organic compounds in a large-pore metal-organic framework, IRMOF-1
-
10.1021/la100635r 1:CAS:528:DC%2BC3cXmtVymsL4%3D 10.1021/la100635r
-
Luebbers, M.T., Wu, T., Shen, L., Masel, R.I.: Trends in the adsorption of volatile organic compounds in a large-pore metal-organic framework, IRMOF-1. Langmuir 26(13), 11319-11329 (2010). doi: 10.1021/la100635r
-
(2010)
Langmuir
, vol.26
, Issue.13
, pp. 11319-11329
-
-
Luebbers, M.T.1
Wu, T.2
Shen, L.3
Masel, R.I.4
-
29
-
-
0002300553
-
Hydrogen-bond kinetics in liquid water
-
1:CAS:528:DyaK28XivVKhtQ%3D%3D 10.1038/379055a0
-
Luzar, A., Chandler, D.: Hydrogen-bond kinetics in liquid water. Nature 379(6560), 55-57 (1996)
-
(1996)
Nature
, vol.379
, Issue.6560
, pp. 55-57
-
-
Luzar, A.1
Chandler, D.2
-
30
-
-
9144240095
-
DREIDING: A generic force field for molecular simulations
-
10.1021/j100389a010 1:CAS:528:DyaK3cXmtlyhtL0%3D 10.1021/j100389a010
-
Mayo, S.L., Olafson, B.D., Goddard, W.A.: DREIDING: a generic force field for molecular simulations. J. Phys. Chem. 94(26), 8897-8909 (1990). doi: 10.1021/j100389a010
-
(1990)
J. Phys. Chem.
, vol.94
, Issue.26
, pp. 8897-8909
-
-
Mayo, S.L.1
Olafson, B.D.2
Goddard, W.A.3
-
31
-
-
79961162179
-
Capture of nerve agents and mustard gas analogues by hydrophobic robust MOF-5 type metal-organic frameworks
-
10.1021/ja2042113 1:CAS:528:DC%2BC3MXptFKmsr0%3D 10.1021/ja2042113
-
Montoro, C., Linares, F., Procopio, E.Q., Senkovska, I., Kaskel, S., Galli, S., Masciocchi, N., Barea, E., Navarro, J.A.R.: Capture of nerve agents and mustard gas analogues by hydrophobic robust MOF-5 type metal-organic frameworks. J. Am. Chem. Soc. 133(31), 11888-11891 (2011). doi: 10.1021/ja2042113
-
(2011)
J. Am. Chem. Soc.
, vol.133
, Issue.31
, pp. 11888-11891
-
-
Montoro, C.1
Linares, F.2
Procopio, E.Q.3
Senkovska, I.4
Kaskel, S.5
Galli, S.6
Masciocchi, N.7
Barea, E.8
Navarro, J.A.R.9
-
32
-
-
76049108562
-
Computational study of the effect of organic linkers on natural gas upgrading in metal-organic frameworks
-
10.1016/j.micromeso.2009.10.015 1:CAS:528:DC%2BC3cXhvFOqsbc%3D 10.1016/j.micromeso.2009.10.015
-
Mu, W., Liu, D.H., Yang, Q.Y., Zhong, C.L.: Computational study of the effect of organic linkers on natural gas upgrading in metal-organic frameworks. Microporous Mesoporous Mater. 130(1-3), 76-82 (2010). doi: 10.1016/j.micromeso. 2009.10.015
-
(2010)
Microporous Mesoporous Mater.
, vol.130
, Issue.1-3
, pp. 76-82
-
-
Mu, W.1
Liu, D.H.2
Yang, Q.Y.3
Zhong, C.L.4
-
33
-
-
70349466240
-
Role of van der Waals forces in the adsorption and diffusion of organic molecules on an insulating surface
-
10.1103/PhysRevB.80.085401
-
Pakarinen, O.H., Mativetsky, J.M., Gulans, A., Puska, M.J., Foster, A.S., Grutter, P.: Role of van der Waals forces in the adsorption and diffusion of organic molecules on an insulating surface. Phys. Rev. B 80(8), 085401 (2009)
-
(2009)
Phys. Rev. B
, vol.80
, Issue.8
, pp. 085401
-
-
Pakarinen, O.H.1
Mativetsky, J.M.2
Gulans, A.3
Puska, M.J.4
Foster, A.S.5
Grutter, P.6
-
34
-
-
33645898818
-
Accurate and simple analytic representation of the electron-gas correlation energy
-
10.1103/PhysRevB.45.13244
-
Perdew, J.P., Wang, Y.: Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45(23), 13244-13249 (1992)
-
(1992)
Phys. Rev. B
, vol.45
, Issue.23
, pp. 13244-13249
-
-
Perdew, J.P.1
Wang, Y.2
-
35
-
-
84897615994
-
Hydrogen-bonded complexes of serotonin with methanol and ethanol: A DFT study
-
10.1007/s11224-013-0260-y 1:CAS:528:DC%2BC3sXlsFektbo%3D 10.1007/s11224-013-0260-y
-
Priya, A.M., Senthilkumar, L., Kolandaivel, P.: Hydrogen-bonded complexes of serotonin with methanol and ethanol: a DFT study. Struct. Chem. 25(1), 139-157 (2014). doi: 10.1007/s11224-013-0260-y
-
(2014)
Struct. Chem.
, vol.25
, Issue.1
, pp. 139-157
-
-
Priya, A.M.1
Senthilkumar, L.2
Kolandaivel, P.3
-
36
-
-
0042041206
-
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
-
10.1021/ja00051a040 1:CAS:528:DyaK38Xmtl2qur8%3D 10.1021/ja00051a040
-
Rappe, A.K., Casewit, C.J., Colwell, K.S., Goddard, W.A., Skiff, W.M.: UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 114(25), 10024-10035 (1992). doi: 10.1021/ja00051a040
-
(1992)
J. Am. Chem. Soc.
, vol.114
, Issue.25
, pp. 10024-10035
-
-
Rappe, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard, W.A.4
Skiff, W.M.5
-
37
-
-
84885840768
-
Determinants of personal, indoor and outdoor VOC concentrations: An analysis of the RIOPA data
-
10.1016/j.envres.2013.08.005 1:CAS:528:DC%2BC3sXhsVejur3L 10.1016/j.envres.2013.08.005
-
Su, F.C., Mukherjee, B., Batterman, S.: Determinants of personal, indoor and outdoor VOC concentrations: an analysis of the RIOPA data. Environ. Res. 126, 192-203 (2013). doi: 10.1016/j.envres.2013.08.005
-
(2013)
Environ. Res.
, vol.126
, pp. 192-203
-
-
Su, F.C.1
Mukherjee, B.2
Batterman, S.3
-
38
-
-
84869137606
-
2 adsorption in MOFs: A combined DFT and grand canonical Monte Carlo study
-
10.1016/j.micromeso.2012.10.002 1:CAS:528:DC%2BC38XhvVyhsLbP 10.1016/j.micromeso.2012.10.002
-
2 adsorption in MOFs: a combined DFT and grand canonical Monte Carlo study. Microporous Mesoporous Mater. 168, 225-238 (2013). doi: 10.1016/j.micromeso.2012.10.002
-
(2013)
Microporous Mesoporous Mater.
, vol.168
, pp. 225-238
-
-
Torrisi, A.1
Bell, R.G.2
Mellot-Draznieks, C.3
-
39
-
-
65949092201
-
2 with functionalized benzenes. I. Inductive effects on the aromatic ring
-
10.1063/1.3120909 10.1063/1.3120909
-
2 with functionalized benzenes. I. Inductive effects on the aromatic ring. J. Chem. Phys. 130(19), 194703 (2009). doi: 10.1063/1.3120909
-
(2009)
J. Chem. Phys.
, vol.130
, Issue.19
, pp. 194703
-
-
Torrisi, A.1
Mellot-Draznieks, C.2
Bell, R.G.3
-
40
-
-
67149116492
-
Probing the structure, stability and hydrogen adsorption of lithium functionalized isoreticular MOF-5 (Fe, Cu Co, Ni and Zn) by density functional theory
-
1:CAS:528:DC%2BD1MXltlGitrY%3D 10.3390/ijms10041601
-
Venkataramanan, N.S., Sahara, R., Mizuseki, H., Kawazoe, Y.: Probing the structure, stability and hydrogen adsorption of lithium functionalized isoreticular MOF-5 (Fe, Cu Co, Ni and Zn) by density functional theory. Int. J. Mol. Sci. 10(4), 1601-1608 (2009)
-
(2009)
Int. J. Mol. Sci.
, vol.10
, Issue.4
, pp. 1601-1608
-
-
Venkataramanan, N.S.1
Sahara, R.2
Mizuseki, H.3
Kawazoe, Y.4
-
41
-
-
84877795105
-
Indoor air pollutants in office environments: Assessment of comfort, health, and performance
-
10.1016/j.ijheh.2012.08.001 1:CAS:528:DC%2BC38Xhtlaiu7rK 10.1016/j.ijheh.2012.08.001
-
Wolkoff, P.: Indoor air pollutants in office environments: assessment of comfort, health, and performance. Int. J. Hyg. Environ. Health 216(4), 371-394 (2013). doi: 10.1016/j.ijheh.2012.08.001
-
(2013)
Int. J. Hyg. Environ. Health
, vol.216
, Issue.4
, pp. 371-394
-
-
Wolkoff, P.1
-
42
-
-
84892491637
-
2 capture
-
10.1039/C3TA13651E 1:CAS:528:DC%2BC2cXosVOnsQ%3D%3D 10.1039/c3ta13651e
-
2 capture. J. Mater. Chem. A 2(6), 1657-1661 (2014a). doi: 10.1039/C3TA13651E
-
(2014)
J. Mater. Chem. A
, vol.2
, Issue.6
, pp. 1657-1661
-
-
Wu, D.1
Maurin, G.2
Yang, Q.3
Serre, C.4
Jobic, H.5
Zhong, C.6
-
43
-
-
84865526188
-
2 capture from flue gas
-
10.1021/la302223m 1:CAS:528:DC%2BC38XhtVygu7rF 10.1021/la302223m
-
2 capture from flue gas. Langmuir 28(33), 12094-12099 (2012). doi: 10.1021/la302223m
-
(2012)
Langmuir
, vol.28
, Issue.33
, pp. 12094-12099
-
-
Wu, D.1
Yang, Q.2
Zhong, C.3
Liu, D.4
Huang, H.5
Zhang, W.6
Maurin, G.7
-
44
-
-
77954252160
-
2 in prototypical metal-organic frameworks: A combined neutron diffraction and first-principles study
-
10.1021/jz100558r 1:CAS:528:DC%2BC3cXntFyrsLg%3D 10.1021/jz100558r
-
2 in prototypical metal-organic frameworks: a combined neutron diffraction and first-principles study. J. Phys. Chem. Lett. 1(13), 1946-1951 (2010). doi: 10.1021/jz100558r
-
(2010)
J. Phys. Chem. Lett.
, vol.1
, Issue.13
, pp. 1946-1951
-
-
Wu, H.1
Simmons, J.M.2
Srinivas, G.3
Zhou, W.4
Yildirim, T.5
-
45
-
-
84893541294
-
A combined experimental/computational study on the adsorption of organosulfur compounds over metal-organic frameworks from fuels
-
10.1021/la404540j 1:CAS:528:DC%2BC2cXpt1Ohuw%3D%3D 10.1021/la404540j
-
Wu, L., Xiao, J., Wu, Y., Xian, S., Miao, G., Wang, H., Li, Z.: A combined experimental/computational study on the adsorption of organosulfur compounds over metal-organic frameworks from fuels. Langmuir 30(4), 1080-1088 (2014b). doi: 10.1021/la404540j
-
(2014)
Langmuir
, vol.30
, Issue.4
, pp. 1080-1088
-
-
Wu, L.1
Xiao, J.2
Wu, Y.3
Xian, S.4
Miao, G.5
Wang, H.6
Li, Z.7
-
46
-
-
0035891306
-
Towards extending the applicability of density functional theory to weakly bound systems
-
10.1063/1.1412004 1:CAS:528:DC%2BD3MXot1SksLk%3D 10.1063/1.1412004
-
Wu, X., Vargas, M.C., Nayak, S., Lotrich, V., Scoles, G.: Towards extending the applicability of density functional theory to weakly bound systems. J. Chem. Phys. 115(19), 8748-8757 (2001). doi: 10.1063/1.1412004
-
(2001)
J. Chem. Phys.
, vol.115
, Issue.19
, pp. 8748-8757
-
-
Wu, X.1
Vargas, M.C.2
Nayak, S.3
Lotrich, V.4
Scoles, G.5
-
47
-
-
77949862484
-
A general approach for estimating framework charges in metal-organic frameworks
-
10.1021/jp910522h 1:CAS:528:DC%2BC3cXis1CnsLw%3D 10.1021/jp910522h
-
Xu, Q., Zhong, C.: A general approach for estimating framework charges in metal-organic frameworks. J. Phys. Chem. C 114(11), 5035-5042 (2010). doi: 10.1021/jp910522h
-
(2010)
J. Phys. Chem. C
, vol.114
, Issue.11
, pp. 5035-5042
-
-
Xu, Q.1
Zhong, C.2
-
48
-
-
79959654708
-
The competitive adsorption of multi-component VOCs on activated carbon
-
Xuemin, H., Fangning, F., Li, C.: The competitive adsorption of multi-component VOCs on activated carbon. In: International Conference on Electric Technology and Civil Engineering (ICETCE), pp. 1669-1672 (2011)
-
(2011)
International Conference on Electric Technology and Civil Engineering (ICETCE)
, pp. 1669-1672
-
-
Xuemin, H.1
Fangning, F.2
Li, C.3
-
49
-
-
0038128307
-
Reticular synthesis and the design of new materials
-
10.1038/nature01650 1:CAS:528:DC%2BD3sXksV2itro%3D 10.1038/nature01650
-
Yaghi, O.M., O'Keeffe, M., Ockwig, N.W., Chae, H.K., Eddaoudi, M., Kim, J.: Reticular synthesis and the design of new materials. Nature 423(6941), 705-714 (2003). doi: 10.1038/nature01650
-
(2003)
Nature
, vol.423
, Issue.6941
, pp. 705-714
-
-
Yaghi, O.M.1
O'Keeffe, M.2
Ockwig, N.W.3
Chae, H.K.4
Eddaoudi, M.5
Kim, J.6
-
50
-
-
84896382187
-
Tunable two-color luminescence and host-guest energy transfer of fluorescent chromophores encapsulated in metal-organic frameworks
-
10.1038/srep04337
-
Yan, D., Tang, Y., Lin, H., Wang, D.: Tunable two-color luminescence and host-guest energy transfer of fluorescent chromophores encapsulated in metal-organic frameworks. Sci. Rep. (2014). doi: 10.1038/srep04337
-
(2014)
Sci. Rep.
-
-
Yan, D.1
Tang, Y.2
Lin, H.3
Wang, D.4
-
51
-
-
80051766845
-
Functionalizing porous zirconium terephthalate UiO-66(Zr) for natural gas upgrading: A computational exploration
-
10.1039/C1CC13543K 1:CAS:528:DC%2BC3MXhtVWgs7vF 10.1039/c1cc13543k
-
Yang, Q., Wiersum, A.D., Llewellyn, P.L., Guillerm, V., Serre, C., Maurin, G.: Functionalizing porous zirconium terephthalate UiO-66(Zr) for natural gas upgrading: a computational exploration. Chem. Commun. 47(34), 9603-9605 (2011). doi: 10.1039/C1CC13543K
-
(2011)
Chem. Commun.
, vol.47
, Issue.34
, pp. 9603-9605
-
-
Yang, Q.1
Wiersum, A.D.2
Llewellyn, P.L.3
Guillerm, V.4
Serre, C.5
Maurin, G.6
-
52
-
-
84884287597
-
2
-
10.1007/s10450-013-9510-y 1:CAS:528:DC%2BC3sXhtl2ksL7N 10.1007/s10450-013-9510-y
-
2. Adsorpt. J. Int. Adsorpt. Soc. 19(5), 1019-1025 (2013). doi: 10.1007/s10450-013-9510-y
-
(2013)
Adsorpt. J. Int. Adsorpt. Soc.
, vol.19
, Issue.5
, pp. 1019-1025
-
-
Yang, Y.1
Chen, H.2
Ye, C.3
-
54
-
-
84861555437
-
Molecular simulations for adsorption and separation of thiophene and benzene in Cu-BTC and IRMOF-1 metal-organic frameworks
-
10.1016/j.seppur.2012.04.032 1:CAS:528:DC%2BC38XpsV2mtro%3D 10.1016/j.seppur.2012.04.032
-
Zeng, Y., Zhu, X., Yuan, Y., Zhang, X., Ju, S.: Molecular simulations for adsorption and separation of thiophene and benzene in Cu-BTC and IRMOF-1 metal-organic frameworks. Sep. Purif. Technol. 95, 149-156 (2012). doi: 10.1016/j.seppur.2012.04.032
-
(2012)
Sep. Purif. Technol.
, vol.95
, pp. 149-156
-
-
Zeng, Y.1
Zhu, X.2
Yuan, Y.3
Zhang, X.4
Ju, S.5
-
55
-
-
84887881606
-
Functionalized metal-organic framework MIL-101 for CO2 capture: Multi-scale modeling from ab initio calculation and molecular simulation to breakthrough prediction
-
10.1039/c3ce41737a 1:CAS:528:DC%2BC3sXhslOmtbjF 10.1039/c3ce41737a
-
Zhang, K., Chen, Y., Nalaparaju, A., Jiang, J.: Functionalized metal-organic framework MIL-101 for CO2 capture: multi-scale modeling from ab initio calculation and molecular simulation to breakthrough prediction. CrystEngComm 15(47), 10358-10366 (2013). doi: 10.1039/c3ce41737a
-
(2013)
CrystEngComm
, vol.15
, Issue.47
, pp. 10358-10366
-
-
Zhang, K.1
Chen, Y.2
Nalaparaju, A.3
Jiang, J.4
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