-
2
-
-
27844520307
-
Ab initio and density functional theory studies of proton transfer reactions in multiple hydrogen bond systems
-
Q. Zhang R. Bell T. N. Truong Ab initio and density functional theory studies of proton transfer reactions in multiple hydrogen bond systems J. Phys. Chem. 1995 99 592 599
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 592-599
-
-
Zhang, Q.1
Bell, R.2
Truong, T.N.3
-
3
-
-
84872850917
-
2 in water solution: Insight from the cluster-continuum model calculations
-
2 in water solution: insight from the cluster-continuum model calculations J. Comput. Chem. 2013 34 372 378
-
(2013)
J. Comput. Chem.
, vol.34
, pp. 372-378
-
-
Wang, B.1
Cao, Z.2
-
4
-
-
84961978576
-
Solvent Effects in Chemical Processes. Water-Assisted Proton Transfer Reaction of Pterin in Aqueous Environment
-
P. Jaramillo K. Coutinho S. Canuto Solvent Effects in Chemical Processes. Water-Assisted Proton Transfer Reaction of Pterin in Aqueous Environment J. Phys. Chem. A 2009 113 12485 12495
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 12485-12495
-
-
Jaramillo, P.1
Coutinho, K.2
Canuto, S.3
-
5
-
-
25144489517
-
Effects of nanoconfinement on the morphology and reactivity of organic materials
-
W. T. S. Huck Effects of nanoconfinement on the morphology and reactivity of organic materials Chem. Commun. 2005 4143 4148
-
(2005)
Chem. Commun.
, pp. 4143-4148
-
-
Huck, W.T.S.1
-
6
-
-
79959561460
-
Modeling of Chemical Reactions in Micelle: Water-Mediated Keto-Enol Interconversion As a Case Study
-
P. Marracino A. Amadei F. Apollonio G. d'Inzeo M. Liberti A. di Crescenzo A. Fontana R. Zappacosta M. Aschi Modeling of Chemical Reactions in Micelle: Water-Mediated Keto-Enol Interconversion As a Case Study J. Phys. Chem. B 2011 115 8102 8111
-
(2011)
J. Phys. Chem. B
, vol.115
, pp. 8102-8111
-
-
Marracino, P.1
Amadei, A.2
Apollonio, F.3
D'Inzeo, G.4
Liberti, M.5
Di Crescenzo, A.6
Fontana, A.7
Zappacosta, R.8
Aschi, M.9
-
7
-
-
61949199828
-
Reactive Dynamics in Confined Liquids: Ultrafast Torsional Dynamics of Auramine O in Nanoconfined Water in Aerosol OT Reverse Micelles
-
I. A. Heisler M. Kondo S. R. Meech Reactive Dynamics in Confined Liquids: Ultrafast Torsional Dynamics of Auramine O in Nanoconfined Water in Aerosol OT Reverse Micelles J. Phys. Chem. B 2009 113 1623 1631
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 1623-1631
-
-
Heisler, I.A.1
Kondo, M.2
Meech, S.R.3
-
8
-
-
30744442541
-
Solvent Effect on Mobility and Photostability of Organic Dyes Embedded inside Silica Sol-Gel Thin Films
-
J. W. Gilliland K. Yokoyama W. T. Yip Solvent Effect on Mobility and Photostability of Organic Dyes Embedded inside Silica Sol-Gel Thin Films Chem. Mater. 2005 17 6702 6712
-
(2005)
Chem. Mater.
, vol.17
, pp. 6702-6712
-
-
Gilliland, J.W.1
Yokoyama, K.2
Yip, W.T.3
-
9
-
-
75649107240
-
Steady-State and Time-Resolved Spectroscopy of 2,2′-Bipyridine-3,3′-diol in Solvents and Cyclodextrins: Polarity and Nanoconfinement Effects on Tautomerization
-
O. K. Abou-Zied Steady-State and Time-Resolved Spectroscopy of 2,2′-Bipyridine-3,3′-diol in Solvents and Cyclodextrins: Polarity and Nanoconfinement Effects on Tautomerization J. Phys. Chem. B 2010 114 1069 1076
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 1069-1076
-
-
Abou-Zied, O.K.1
-
10
-
-
0842287331
-
Ion Transport in Nanofluidic Channels
-
H. Daiguji P. Yang A. Majumdar Ion Transport in Nanofluidic Channels Nano Lett. 2004 4 137 142
-
(2004)
Nano Lett.
, vol.4
, pp. 137-142
-
-
Daiguji, H.1
Yang, P.2
Majumdar, A.3
-
12
-
-
0042839278
-
The subtleties of water in small spaces
-
T. M. Truskett The subtleties of water in small spaces Proc. Natl. Acad. Sci. U. S. A. 2003 100 10139 10140
-
(2003)
Proc. Natl. Acad. Sci. U. S. A.
, vol.100
, pp. 10139-10140
-
-
Truskett, T.M.1
-
13
-
-
47249106460
-
Water DynamicsThe Effects of Ions and Nanoconfinement
-
S. Park D. E. Moilanen M. D. Fayer Water DynamicsThe Effects of Ions and Nanoconfinement J. Phys. Chem. B 2008 112 5279 5290
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 5279-5290
-
-
Park, S.1
Moilanen, D.E.2
Fayer, M.D.3
-
14
-
-
70349297250
-
Capture of carbon dioxide from ambient air
-
K. S. Lackner Capture of carbon dioxide from ambient air Eur. Phys. J.-Spec. Top. 2009 176 93 106
-
(2009)
Eur. Phys. J.-Spec. Top.
, vol.176
, pp. 93-106
-
-
Lackner, K.S.1
-
15
-
-
85003273690
-
Capture CO2 from Ambient Air Using Nanoconfined Ion Hydration
-
X. Shi H. Xiao K. S. Lackner X. Chen Capture CO2 from Ambient Air Using Nanoconfined Ion Hydration Angew. Chem. 2016 128 4094 4097
-
(2016)
Angew. Chem.
, vol.128
, pp. 4094-4097
-
-
Shi, X.1
Xiao, H.2
Lackner, K.S.3
Chen, X.4
-
16
-
-
85000360932
-
The Effect of Moisture on the Hydrolysis of Basic Salts
-
X. Shi H. Xiao X. Chen K. S. Lackner The Effect of Moisture on the Hydrolysis of Basic Salts Chem. - Eur. J. 2016 22 18326 18330
-
(2016)
Chem. - Eur. J.
, vol.22
, pp. 18326-18330
-
-
Shi, X.1
Xiao, H.2
Chen, X.3
Lackner, K.S.4
-
17
-
-
57949091673
-
Preadsorbed Water-Promoted Mechanism of the Water-Gas Shift Reaction
-
C. D. Zeinalipour-Yazdi A. M. Efstathiou Preadsorbed Water-Promoted Mechanism of the Water-Gas Shift Reaction J. Phys. Chem. C 2008 112 19030 19039
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 19030-19039
-
-
Zeinalipour-Yazdi, C.D.1
Efstathiou, A.M.2
-
18
-
-
66349120487
-
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
-
A. V. Marenich C. J. Cramer D. G. Truhlar Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions J. Phys. Chem. B 2009 113 6378 6396
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 6378-6396
-
-
Marenich, A.V.1
Cramer, C.J.2
Truhlar, D.G.3
-
20
-
-
23044434960
-
Water-Assisted Oxo Mechanism for Heme Metabolism
-
T. Kamachi K. Yoshizawa Water-Assisted Oxo Mechanism for Heme Metabolism J. Am. Chem. Soc. 2005 127 10686 10692
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 10686-10692
-
-
Kamachi, T.1
Yoshizawa, K.2
-
21
-
-
33745443001
-
Reaction Mechanism and Tautomeric Equilibrium of 2-Mercaptopyrimidine in the Gas Phase and in Aqueous Solution: A Combined Monte Carlo and Quantum Mechanics Study
-
M. C. P. Lima K. Coutinho S. Canuto W. R. Rocha Reaction Mechanism and Tautomeric Equilibrium of 2-Mercaptopyrimidine in the Gas Phase and in Aqueous Solution: A Combined Monte Carlo and Quantum Mechanics Study J. Phys. Chem. A 2006 110 7253 7261
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 7253-7261
-
-
Lima, M.C.P.1
Coutinho, K.2
Canuto, S.3
Rocha, W.R.4
-
22
-
-
0019296679
-
Response of lead solubility to dissolved carbonate in drinking water
-
M. R. Schock Response of lead solubility to dissolved carbonate in drinking water J. Am. Water Works Assoc. 1980 72 695 704
-
(1980)
J. Am. Water Works Assoc.
, vol.72
, pp. 695-704
-
-
Schock, M.R.1
-
24
-
-
2942692078
-
Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
-
S. Goedecker Minima hopping: an efficient search method for the global minimum of the potential energy surface of complex molecular systems J. Chem. Phys. 2004 120 9911 9917
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 9911-9917
-
-
Goedecker, S.1
-
27
-
-
77951680464
-
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
-
S. Grimme J. Antony S. Ehrlich H. Krieg A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu J. Chem. Phys. 2010 132 154104
-
(2010)
J. Chem. Phys.
, vol.132
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
28
-
-
34648843516
-
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
-
J. VandeVondele J. Hutter Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases J. Chem. Phys. 2007 127 114105
-
(2007)
J. Chem. Phys.
, vol.127
-
-
VandeVondele, J.1
Hutter, J.2
-
29
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
C. Lee W. Yang R. G. Parr Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B: Condens. Matter Mater. Phys. 1988 37 785 789
-
(1988)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
30
-
-
79952943559
-
Effect of the damping function in dispersion corrected density functional theory
-
S. Grimme S. Ehrlich L. Goerigk Effect of the damping function in dispersion corrected density functional theory J. Comput. Chem. 2011 32 1456 1465
-
(2011)
J. Comput. Chem.
, vol.32
, pp. 1456-1465
-
-
Grimme, S.1
Ehrlich, S.2
Goerigk, L.3
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