-
1
-
-
11744384413
-
The Grotthuss mechanism
-
Agmon, N. The Grotthuss mechanism Chem. Phys. Lett. 1995, 244, 456-462
-
(1995)
Chem. Phys. Lett.
, vol.244
, pp. 456-462
-
-
Agmon, N.1
-
2
-
-
33748969865
-
Proton transfer 200 years after von Grotthuss: Insights from ab initio simulations
-
Marx, D. Proton transfer 200 years after von Grotthuss: Insights from ab initio simulations ChemPhysChem 2006, 7, 1848-1870
-
(2006)
ChemPhysChem
, vol.7
, pp. 1848-1870
-
-
Marx, D.1
-
3
-
-
36749115718
-
Polarization model for water and its ionic dissociation products
-
Stillinger, F. H.; David, C. W. Polarization model for water and its ionic dissociation products J. Chem. Phys. 1978, 69, 1473-1484
-
(1978)
J. Chem. Phys.
, vol.69
, pp. 1473-1484
-
-
Stillinger, F.H.1
David, C.W.2
-
4
-
-
0000503651
-
A variable charge central force model for water and its ionic dissociation products
-
David, C. W. A variable charge central force model for water and its ionic dissociation products J. Chem. Phys. 1996, 104, 7255-7260
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 7255-7260
-
-
David, C.W.1
-
5
-
-
4344583378
-
A polarizable, dissociating molecular dynamics model for liquid water
-
Halley, J. W.; Rustad, J. R.; Rahman, A. A polarizable, dissociating molecular dynamics model for liquid water J. Chem. Phys. 1993, 98, 4110-4119
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 4110-4119
-
-
Halley, J.W.1
Rustad, J.R.2
Rahman, A.3
-
6
-
-
0000817115
-
Protonizable water model for quantum dynamical simulations
-
Billeter, S. R.; van Gunsteren, W. F. Protonizable water model for quantum dynamical simulations J. Phys. Chem. A 1998, 102, 4669-4678
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 4669-4678
-
-
Billeter, S.R.1
Van Gunsteren, W.F.2
-
7
-
-
0242678321
-
A fully polarizable and dissociable potential for water
-
Lussetti, E.; Pastore, G.; Smargiassi, E. A fully polarizable and dissociable potential for water Chem. Phys. Lett. 2003, 381, 287-291
-
(2003)
Chem. Phys. Lett.
, vol.381
, pp. 287-291
-
-
Lussetti, E.1
Pastore, G.2
Smargiassi, E.3
-
8
-
-
34548275482
-
Dissociative water potential for molecular dynamics simulations
-
Mahadevan, T. S.; Garofalini, S. H. Dissociative water potential for molecular dynamics simulations J. Phys. Chem. B 2007, 111, 8919-8927
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 8919-8927
-
-
Mahadevan, T.S.1
Garofalini, S.H.2
-
9
-
-
77955201547
-
A reactive molecular dynamics simulation of the silica-water interface
-
Fogarty, J. C.; Aktulga, H. M.; Grama, A. Y.; van Duin, A. C. T.; Pandit, S. A. A reactive molecular dynamics simulation of the silica-water interface J. Chem. Phys. 2010, 132, 174704/1-14
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 1747041-17470414
-
-
Fogarty, J.C.1
Aktulga, H.M.2
Grama, A.Y.3
Van Duin, A.C.T.4
Pandit, S.A.5
-
10
-
-
77955326111
-
A reactive molecular dynamics algorithm for proton transport in aqueous systems
-
Selvan, M. E.; Keffer, D. J.; Cui, S.; Paddison, S. J. A reactive molecular dynamics algorithm for proton transport in aqueous systems J. Phys. Chem. C 2010, 114, 11965-11976
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 11965-11976
-
-
Selvan, M.E.1
Keffer, D.J.2
Cui, S.3
Paddison, S.J.4
-
11
-
-
80755181758
-
Lewis-inspired representation of dissociable water in clusters and Grotthuss chains
-
Kale, S.; Herzfeld, J.; Dai, S.; Blank, M. Lewis-inspired representation of dissociable water in clusters and Grotthuss chains J. Biol. Phys. 2012, 38, 49-59
-
(2012)
J. Biol. Phys.
, vol.38
, pp. 49-59
-
-
Kale, S.1
Herzfeld, J.2
Dai, S.3
Blank, M.4
-
12
-
-
84894264773
-
Explicit proton transfer in classical molecular dynamics simulations
-
Wolf, M. G.; Groenhof, G. Explicit proton transfer in classical molecular dynamics simulations J. Comput. Chem. 2014, 35, 657-671
-
(2014)
J. Comput. Chem.
, vol.35
, pp. 657-671
-
-
Wolf, M.G.1
Groenhof, G.2
-
13
-
-
0001060589
-
An empirical valence bond model for proton transfer in water
-
Sagnella, D. E.; Tuckerman, M. E. An empirical valence bond model for proton transfer in water J. Chem. Phys. 1998, 108, 2073/1-11
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 20731-207311
-
-
Sagnella, D.E.1
Tuckerman, M.E.2
-
14
-
-
11644271492
-
Multistate empirical valence bond model for proton transport in water
-
Schmitt, U. W.; Voth, G. A. Multistate empirical valence bond model for proton transport in water J. Phys. Chem. B 1998, 102, 5547-5551
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 5547-5551
-
-
Schmitt, U.W.1
Voth, G.A.2
-
15
-
-
0032548589
-
An extended empirical valence bond model for describing proton transfer in H+(H2O)n clusters and liquid water
-
Vuilleumier, R.; Borgis, D. An extended empirical valence bond model for describing proton transfer in H+(H2O)n clusters and liquid water Chem. Phys. Lett. 1998, 284, 71-77
-
(1998)
Chem. Phys. Lett.
, vol.284
, pp. 71-77
-
-
Vuilleumier, R.1
Borgis, D.2
-
16
-
-
0347924514
-
Transport and spectroscopy of the hydrated proton: A molecular dynamics study
-
Vuilleumier, R.; Borgis, D. Transport and spectroscopy of the hydrated proton: A molecular dynamics study J. Chem. Phys. 1999, 111, 4251-4266
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 4251-4266
-
-
Vuilleumier, R.1
Borgis, D.2
-
17
-
-
0035913514
-
A multistate empirical valence bond approach to a polarizable and flexible water model
-
Lefohn, A. E.; Ovchinnikov, M.; Voth, G. A. A multistate empirical valence bond approach to a polarizable and flexible water model J. Phys. Chem. B 2001, 105, 6628-6637
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 6628-6637
-
-
Lefohn, A.E.1
Ovchinnikov, M.2
Voth, G.A.3
-
18
-
-
0037451934
-
Kinetics of proton transport in water
-
Kornyshev, A. A.; Kuznetsov, A. M.; Spohr, E.; Ulstrup, J. Kinetics of proton transport in water J. Phys. Chem. B 2003, 107, 3351-3366
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 3351-3366
-
-
Kornyshev, A.A.1
Kuznetsov, A.M.2
Spohr, E.3
Ulstrup, J.4
-
19
-
-
20544467869
-
A polarizable multistate empirical valence bond model for proton transport in aqueous solution
-
Brancato, G.; Tuckerman, M. E. A polarizable multistate empirical valence bond model for proton transport in aqueous solution J. Chem. Phys. 2005, 122, 224507/1-11
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 2245071-22450711
-
-
Brancato, G.1
Tuckerman, M.E.2
-
20
-
-
34249092919
-
Proton solvation and transport in aqueous and biomolecular systems: Insights from computer simulations
-
Swanson, J. M. J.; Maupin, C. M.; Chen, H.; Petersen, M. K.; Xu, J.; Wu, Y.; Voth, G. A. Proton solvation and transport in aqueous and biomolecular systems: Insights from computer simulations J. Phys. Chem. B 2007, 111, 4300-4314
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 4300-4314
-
-
Swanson, J.M.J.1
Maupin, C.M.2
Chen, H.3
Petersen, M.K.4
Xu, J.5
Wu, Y.6
Voth, G.A.7
-
21
-
-
49649120885
-
Special pair dance and partner selection: Elementary steps in proton transport in liquid water
-
Markovitch, O.; Chen, H.; Izvekov, S.; Paesani, F.; Voth, G. A.; Agmon, N. Special pair dance and partner selection: Elementary steps in proton transport in liquid water J. Phys. Chem. B 2008, 112, 9456-9466
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 9456-9466
-
-
Markovitch, O.1
Chen, H.2
Izvekov, S.3
Paesani, F.4
Voth, G.A.5
Agmon, N.6
-
22
-
-
38749111812
-
An improved multistate empirical valence bond model for aqueous proton solvation and transport
-
Wu, Y. J.; Chen, H. N.; Wang, F.; Paesani, F.; Voth, G. A. An improved multistate empirical valence bond model for aqueous proton solvation and transport J. Phys. Chem. B 2008, 112, 467-482
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 467-482
-
-
Wu, Y.J.1
Chen, H.N.2
Wang, F.3
Paesani, F.4
Voth, G.A.5
-
23
-
-
84855861103
-
A refined MS-EVB model for proton transport in aqueous environments
-
Park, K.; Lin, W.; Paesani, F. A refined MS-EVB model for proton transport in aqueous environments J. Phys. Chem. B 2012, 116, 343-352
-
(2012)
J. Phys. Chem. B
, vol.116
, pp. 343-352
-
-
Park, K.1
Lin, W.2
Paesani, F.3
-
24
-
-
84904569840
-
Proton transport under external applied voltage
-
Cao, Z.; Kumar, R.; Peng, Y.; Voth, G. A. Proton transport under external applied voltage J. Phys. Chem. B 2014, 118, 8090-8098
-
(2014)
J. Phys. Chem. B
, vol.118
, pp. 8090-8098
-
-
Cao, Z.1
Kumar, R.2
Peng, Y.3
Voth, G.A.4
-
25
-
-
84904562002
-
Fast and slow proton transfer in ice: The role of the quasi-liquid layer and hydrogen-bond network
-
Park, K.; Lin, W.; Paesani, F. Fast and slow proton transfer in ice: The role of the quasi-liquid layer and hydrogen-bond network J. Phys. Chem. B 2014, 118, 8081-8089
-
(2014)
J. Phys. Chem. B
, vol.118
, pp. 8081-8089
-
-
Park, K.1
Lin, W.2
Paesani, F.3
-
26
-
-
0028766439
-
Ab initio simulations of water and water ions
-
Tuckerman, M. E.; Laasonen, K.; Sprik, M.; Parrinello, M. Ab initio simulations of water and water ions J. Phys.: Condens. Matter 1994, 6, A93-A100
-
(1994)
J. Phys.: Condens. Matter
, vol.6
, pp. A93-A100
-
-
Tuckerman, M.E.1
Laasonen, K.2
Sprik, M.3
Parrinello, M.4
-
27
-
-
0542436236
-
Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH- Ions in Water
-
Tuckerman, M.; Laasonen, K.; Sprik, M.; Parrinello, M. Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH- Ions in Water J. Phys. Chem. 1995, 99, 5749-5752
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 5749-5752
-
-
Tuckerman, M.1
Laasonen, K.2
Sprik, M.3
Parrinello, M.4
-
28
-
-
0033580290
-
The nature of the hydrated excess proton in water
-
Marx, D.; Tuckerman, M. E.; Hutter, J.; Parrinello, M. The nature of the hydrated excess proton in water Nature 1999, 397, 601-604
-
(1999)
Nature
, vol.397
, pp. 601-604
-
-
Marx, D.1
Tuckerman, M.E.2
Hutter, J.3
Parrinello, M.4
-
29
-
-
0000181212
-
Solvated excess protons in water: quantum effects on the hydration structure
-
Marx, D.; Tuckerman, M. E.; Parrinello, M. Solvated excess protons in water: quantum effects on the hydration structure J. Phys.: Condens. Matter 2000, 12, A153-A159
-
(2000)
J. Phys.: Condens. Matter
, vol.12
, pp. A153-A159
-
-
Marx, D.1
Tuckerman, M.E.2
Parrinello, M.3
-
30
-
-
18744399310
-
Ab initio molecular dynamics and quasichemical study of H+(aq)
-
Asthagiri, D.; Pratt, L. R.; Kress, J. D. Ab initio molecular dynamics and quasichemical study of H+(aq) Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 6704-6708
-
(2005)
Proc. Natl. Acad. Sci. U.S.A.
, vol.102
, pp. 6704-6708
-
-
Asthagiri, D.1
Pratt, L.R.2
Kress, J.D.3
-
31
-
-
34948872680
-
Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions
-
Chandra, A.; Tuckerman, M. E.; Marx, D. Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions Phys. Rev. Lett. 2007, 99, 145901/1-4
-
(2007)
Phys. Rev. Lett.
, vol.99
, pp. 1459011-1459014
-
-
Chandra, A.1
Tuckerman, M.E.2
Marx, D.3
-
32
-
-
70849128249
-
Concerted hydrogen-bond dynamics in the transport mechanism of the hydrated proton: A first-principles molecular dynamics study
-
Berkelbach, T. C.; Lee, H.-S.; Tuckerman, M. E. Concerted hydrogen-bond dynamics in the transport mechanism of the hydrated proton: A first-principles molecular dynamics study Phys. Rev. Lett. 2009, 103, 238302/1-4
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 2383021-2383024
-
-
Berkelbach, T.C.1
Lee, H.-S.2
Tuckerman, M.E.3
-
33
-
-
65249172519
-
Role of charge transfer in the structure and dynamics of the hydrated proton
-
Swanson, J. M. J.; Simons, J. Role of charge transfer in the structure and dynamics of the hydrated proton J. Phys. Chem. B 2009, 113, 5149-5161
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 5149-5161
-
-
Swanson, J.M.J.1
Simons, J.2
-
34
-
-
77957730975
-
A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases
-
Tuckerman, M. E.; Chandra, A.; Marx, D. A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases J. Chem. Phys. 2010, 133, 124108/1-22
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 1241081-12410822
-
-
Tuckerman, M.E.1
Chandra, A.2
Marx, D.3
-
35
-
-
83755182728
-
Chasing charge localization and chemical reactivity following photoionization in liquid water
-
Marsalek, O.; Elles, C. G.; Pieniazek, P. A.; Pluharova, E.; VandeVondele, J.; Bradforth, S. E.; Jungwirth, P. Chasing charge localization and chemical reactivity following photoionization in liquid water J. Chem. Phys. 2011, 135, 224510/1-14
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 2245101-22451014
-
-
Marsalek, O.1
Elles, C.G.2
Pieniazek, P.A.3
Pluharova, E.4
Vandevondele, J.5
Bradforth, S.E.6
Jungwirth, P.7
-
36
-
-
84913593376
-
The role of quantum effects on structural and electronic fluctuations in neat and charged water
-
Giberti, F.; Hassanali, A. A.; Ceriotti, M.; Parrinello, M. The role of quantum effects on structural and electronic fluctuations in neat and charged water J. Phys. Chem. B 2014, 118, 13226-13235
-
(2014)
J. Phys. Chem. B
, vol.118
, pp. 13226-13235
-
-
Giberti, F.1
Hassanali, A.A.2
Ceriotti, M.3
Parrinello, M.4
-
37
-
-
4243606192
-
Unified approach for molecular dynamics and density-functional theory
-
Car, R.; Parrinello, M. Unified approach for molecular dynamics and density-functional theory Phys. Rev. Lett. 1985, 55, 2471-2474
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471-2474
-
-
Car, R.1
Parrinello, M.2
-
38
-
-
33845595256
-
"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis
-
Riccardi, D.; Konig, P.; Prat-Resina, X.; Yu, H. B.; Elstner, M.; Frauenheim, T.; Cui, Q. "Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis J. Am. Chem. Soc. 2006, 128, 16302-16311
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 16302-16311
-
-
Riccardi, D.1
Konig, P.2
Prat-Resina, X.3
Yu, H.B.4
Elstner, M.5
Frauenheim, T.6
Cui, Q.7
-
39
-
-
34547182285
-
Can semi-empirical models describe HCl dissociation in water?
-
Arillo-Flores, O. I.; Ruiz-López, M. F.; Bernal-Uruchurtu, M. I. Can semi-empirical models describe HCl dissociation in water? Theor. Chem. Acc. 2007, 118, 425-435
-
(2007)
Theor. Chem. Acc.
, vol.118
, pp. 425-435
-
-
Arillo-Flores, O.I.1
Ruiz-López, M.F.2
Bernal-Uruchurtu, M.I.3
-
40
-
-
77952678644
-
Application of the SCC-DFTB method to H+(H2O)6, H+(H2O)21, and H+(H2O)22
-
Choi, T. H.; Jordan, K. D. Application of the SCC-DFTB method to H+(H2O)6, H+(H2O)21, and H+(H2O)22 J. Phys. Chem. B 2010, 114, 6932-6936
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 6932-6936
-
-
Choi, T.H.1
Jordan, K.D.2
-
41
-
-
78651286289
-
Third-generation hydrogen-bonding corrections for semiempirical QM methods and force fields
-
Korth, M. Third-generation hydrogen-bonding corrections for semiempirical QM methods and force fields J. Chem. Theory Comput. 2010, 6, 3808-3816
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 3808-3816
-
-
Korth, M.1
-
42
-
-
77952687068
-
The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: Benchmark simulations
-
Maupin, C. M.; Aradi, B. l.; Voth, G. A. The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: Benchmark simulations J. Phys. Chem. B 2010, 114, 6922-6931
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 6922-6931
-
-
Maupin, C.M.1
Aradi, B.L.2
Voth, G.A.3
-
43
-
-
79958088797
-
Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water
-
Goyal, P.; Elstner, M.; Cui, Q. Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water J. Phys. Chem. B 2011, 115, 6790-6805
-
(2011)
J. Phys. Chem. B
, vol.115
, pp. 6790-6805
-
-
Goyal, P.1
Elstner, M.2
Cui, Q.3
-
44
-
-
84862860599
-
Self consistent tight binding model for dissociable water
-
Lin, Y.; Wynveen, A.; Halley, J. W.; Curtiss, L. A.; Redfern, P. C. Self consistent tight binding model for dissociable water J. Chem. Phys. 2012, 136, 174507/1-12
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 1745071-17450712
-
-
Lin, Y.1
Wynveen, A.2
Halley, J.W.3
Curtiss, L.A.4
Redfern, P.C.5
-
45
-
-
84879086750
-
Specific reaction path Hamiltonian for proton transfer in water: Reparameterized semiempirical models
-
Wu, X.; Thiel, W.; Pezeshki, S.; Lin, H. Specific reaction path Hamiltonian for proton transfer in water: Reparameterized semiempirical models J. Chem. Theory Comput. 2013, 9, 2672-2686
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 2672-2686
-
-
Wu, X.1
Thiel, W.2
Pezeshki, S.3
Lin, H.4
-
46
-
-
84907467876
-
Molecular simulation of water and hydration effects in different environments: Challenges and developments for DFTB based models
-
Goyal, P.; Qian, H.-J.; Irle, S.; Lu, X.; Roston, D.; Mori, T.; Elstner, M.; Cui, Q. Molecular simulation of water and hydration effects in different environments: Challenges and developments for DFTB based models J. Phys. Chem. B 2014, 118, 11007-11027
-
(2014)
J. Phys. Chem. B
, vol.118
, pp. 11007-11027
-
-
Goyal, P.1
Qian, H.-J.2
Irle, S.3
Lu, X.4
Roston, D.5
Mori, T.6
Elstner, M.7
Cui, Q.8
-
47
-
-
84906217744
-
Development of semiempirical models for proton transfer reactions in water
-
Wang, S.; MacKay, L.; Lamoureux, G. Development of semiempirical models for proton transfer reactions in water J. Chem. Theory Comput. 2014, 10, 2881-2890
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 2881-2890
-
-
Wang, S.1
Mackay, L.2
Lamoureux, G.3
-
48
-
-
0017100947
-
Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
-
Warshel, A.; Levitt, M. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme J. Mol. Biol. 1976, 103, 227-249
-
(1976)
J. Mol. Biol.
, vol.103
, pp. 227-249
-
-
Warshel, A.1
Levitt, M.2
-
49
-
-
84988053595
-
A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl- exchange reaction and gas phase protonation of polyethers
-
Singh, U. C.; Kollmann, P. A. A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl- exchange reaction and gas phase protonation of polyethers J. Comput. Chem. 1986, 7, 718-730
-
(1986)
J. Comput. Chem.
, vol.7
, pp. 718-730
-
-
Singh, U.C.1
Kollmann, P.A.2
-
50
-
-
84986513644
-
A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
-
Field, M. J.; Bash, P. A.; Karplus, M. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations J. Comput. Chem. 1990, 11, 700-733
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 700-733
-
-
Field, M.J.1
Bash, P.A.2
Karplus, M.3
-
51
-
-
84962367344
-
Methods and applications of combined quantum mechanical and molecular mechanical potentials
-
Gao, J. Methods and applications of combined quantum mechanical and molecular mechanical potentials Rev. Comput. Chem. 1996, 7, 119-185
-
(1996)
Rev. Comput. Chem.
, vol.7
, pp. 119-185
-
-
Gao, J.1
-
52
-
-
0032054613
-
Quantum mechanical calculations on biological systems
-
Friesner, R. A.; Beachy, M. D. Quantum mechanical calculations on biological systems Curr. Opin. Struct. Biol. 1998, 8, 257-262
-
(1998)
Curr. Opin. Struct. Biol.
, vol.8
, pp. 257-262
-
-
Friesner, R.A.1
Beachy, M.D.2
-
54
-
-
0001135663
-
Combined quantum mechanics and molecular mechanics approaches to chemical and biochemical reactivity
-
von Ragué Schleyer, P. Wiley: Chichester
-
Ruiz-López, M. F.; Rivail, J. L. Combined quantum mechanics and molecular mechanics approaches to chemical and biochemical reactivity In Encyclopedia of computational chemistry, von Ragué Schleyer, P., Ed.; Wiley: Chichester, 1998; Vol. 1, pp 437-448.
-
(1998)
Encyclopedia of computational chemistry
, vol.1
, pp. 437-448
-
-
Ruiz-López, M.F.1
Rivail, J.L.2
-
55
-
-
0032711930
-
Combined quantum mechanical/molecular mechanical methodologies applied to biomolecular systems
-
Monard, G.; Merz, K. M., Jr. Combined quantum mechanical/molecular mechanical methodologies applied to biomolecular systems Acc. Chem. Res. 1999, 32, 904-911
-
(1999)
Acc. Chem. Res.
, vol.32
, pp. 904-911
-
-
Monard, G.1
Merz, K.M.2
-
56
-
-
0033597059
-
Chemical reactivity studied by hybrid QM/MM methods
-
Hillier, I. H. Chemical reactivity studied by hybrid QM/MM methods J. Mol. Struct.: THEOCHEM 1999, 463, 45-52
-
(1999)
J. Mol. Struct.: THEOCHEM
, vol.463
, pp. 45-52
-
-
Hillier, I.H.1
-
57
-
-
0034859929
-
Theoretical perspectives on proton-coupled electron transfer reactions
-
Hammes-Schiffer, S. Theoretical perspectives on proton-coupled electron transfer reactions Acc. Chem. Res. 2000, 34, 273-281
-
(2000)
Acc. Chem. Res.
, vol.34
, pp. 273-281
-
-
Hammes-Schiffer, S.1
-
58
-
-
0012576082
-
Hybrid quantum mechanics/molecular mechanics approaches
-
Grotendorst, J. John von Neumann-Instituts: Jülich, Germany
-
Sherwood, P. Hybrid quantum mechanics/molecular mechanics approaches. In Modern Methods and Algorithms of Quantum Chemistry; Grotendorst, J., Ed.; John von Neumann-Instituts: Jülich, Germany, 2000; Vol. 3, pp 285-305.
-
(2000)
Modern Methods and Algorithms of Quantum Chemistry
, vol.3
, pp. 285-305
-
-
Sherwood, P.1
-
59
-
-
0036025446
-
Quantum mechanical methods for enzyme kinetics
-
Gao, J.; Truhlar, D. G. Quantum mechanical methods for enzyme kinetics Annu. Rev. Phys. Chem. 2002, 53, 467-505
-
(2002)
Annu. Rev. Phys. Chem.
, vol.53
, pp. 467-505
-
-
Gao, J.1
Truhlar, D.G.2
-
60
-
-
0037098212
-
New challenges in quantum chemistry: quests for accurate calculations for large molecular systems
-
Morokuma, K. New challenges in quantum chemistry: quests for accurate calculations for large molecular systems Philos. Trans. R. Soc., A 2002, 360, 1149-1164
-
(2002)
Philos. Trans. R. Soc., A
, vol.360
, pp. 1149-1164
-
-
Morokuma, K.1
-
61
-
-
33646356998
-
Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological process
-
Riccardi, D.; Schaefer, P.; Yang, Y.; Yu, H.; Ghosh, N.; Prat-Resina, X.; König, P.; Li, G.; Xu, D.; Guo, H.; Elstner, M.; Cui, Q. Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological process J. Phys. Chem. B 2006, 110, 6458-6469
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 6458-6469
-
-
Riccardi, D.1
Schaefer, P.2
Yang, Y.3
Yu, H.4
Ghosh, N.5
Prat-Resina, X.6
König, P.7
Li, G.8
Xu, D.9
Guo, H.10
Elstner, M.11
Cui, Q.12
-
62
-
-
33748263629
-
Pseudobond ab initio QM/MM approach and its applications to enzyme reactions
-
Zhang, Y. Pseudobond ab initio QM/MM approach and its applications to enzyme reactions Theor. Chem. Acc. 2006, 116, 43-50
-
(2006)
Theor. Chem. Acc.
, vol.116
, pp. 43-50
-
-
Zhang, Y.1
-
63
-
-
33846570818
-
QM/MM: What have we learned, where are we, and where do we go from here?
-
Lin, H.; Truhlar, D. G. QM/MM: What have we learned, where are we, and where do we go from here? Theor. Chem. Acc. 2007, 117, 185-199
-
(2007)
Theor. Chem. Acc.
, vol.117
, pp. 185-199
-
-
Lin, H.1
Truhlar, D.G.2
-
64
-
-
34547507515
-
QM/MM methods for biological systems
-
Senn, H. M.; Thiel, W. QM/MM methods for biological systems Top. Curr. Chem. 2007, 268, 173-290
-
(2007)
Top. Curr. Chem.
, vol.268
, pp. 173-290
-
-
Senn, H.M.1
Thiel, W.2
-
65
-
-
43949083733
-
Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods
-
Hu, H.; Yang, W. Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods Annu. Rev. Phys. Chem. 2008, 59, 573-601
-
(2008)
Annu. Rev. Phys. Chem.
, vol.59
, pp. 573-601
-
-
Hu, H.1
Yang, W.2
-
66
-
-
79954549921
-
MSCALE: A general utility for multiscale modeling
-
Woodcock, H. L.; Miller, B. T.; Hodoscek, M.; Okur, A.; Larkin, J. D.; Ponder, J. W.; Brooks, B. R. MSCALE: A general utility for multiscale modeling J. Chem. Theory Comput. 2011, 7, 1208-1219
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 1208-1219
-
-
Woodcock, H.L.1
Miller, B.T.2
Hodoscek, M.3
Okur, A.4
Larkin, J.D.5
Ponder, J.W.6
Brooks, B.R.7
-
67
-
-
84876719258
-
Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology
-
van der Kamp, M. W.; Mulholland, A. J. Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology Biochemistry 2013, 52, 2708-2728
-
(2013)
Biochemistry
, vol.52
, pp. 2708-2728
-
-
Van Der Kamp, M.W.1
Mulholland, A.J.2
-
68
-
-
84926135997
-
Recent developments in QM/MM methods towards open-boundary multi-scale simulations
-
Pezeshki, S.; Lin, H. Recent developments in QM/MM methods towards open-boundary multi-scale simulations Mol. Simul. 2014, 41, 168-189
-
(2014)
Mol. Simul.
, vol.41
, pp. 168-189
-
-
Pezeshki, S.1
Lin, H.2
-
69
-
-
0030493185
-
A QM/MM simulation method applied to the solution of Li+ in liquid ammonia
-
Kerdcharoen, T.; Liedl, K. R.; Rode, B. M. A QM/MM simulation method applied to the solution of Li+ in liquid ammonia Chem. Phys. 1996, 211, 313-323
-
(1996)
Chem. Phys.
, vol.211
, pp. 313-323
-
-
Kerdcharoen, T.1
Liedl, K.R.2
Rode, B.M.3
-
70
-
-
0009662619
-
ONIOM-XS: an extension of the ONIOM method for molecular simulation in condensed phase
-
Kerdcharoen, T.; Morokuma, K. ONIOM-XS: an extension of the ONIOM method for molecular simulation in condensed phase Chem. Phys. Lett. 2002, 355, 257-262
-
(2002)
Chem. Phys. Lett.
, vol.355
, pp. 257-262
-
-
Kerdcharoen, T.1
Morokuma, K.2
-
71
-
-
0037530063
-
Combined quantum mechanics and molecular mechanics simulation of Ca2+/ammonia solution based on the ONIOM-XS method: Octahedral coordination and implication to biology
-
Kerdcharoen, T.; Morokuma, K. Combined quantum mechanics and molecular mechanics simulation of Ca2+/ammonia solution based on the ONIOM-XS method: Octahedral coordination and implication to biology J. Chem. Phys. 2003, 118, 8856-8862
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 8856-8862
-
-
Kerdcharoen, T.1
Morokuma, K.2
-
72
-
-
33947392043
-
Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations
-
Heyden, A.; Lin, H.; Truhlar, D. G. Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations J. Phys. Chem. B 2007, 111, 2231-2241
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 2231-2241
-
-
Heyden, A.1
Lin, H.2
Truhlar, D.G.3
-
73
-
-
73349125800
-
Toward a practical method for adaptive QM/MM simulations
-
Bulo, R. E.; Ensing, B.; Sikkema, J.; Visscher, L. Toward a practical method for adaptive QM/MM simulations J. Chem. Theory Comput. 2009, 5, 2212-2221
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 2212-2221
-
-
Bulo, R.E.1
Ensing, B.2
Sikkema, J.3
Visscher, L.4
-
74
-
-
77950118237
-
Properties of a method for performing adaptive, multilevel QM simulations of complex chemical reactions in the gas-phase
-
Guthrie, M. G.; Daigle, A. D.; Salazar, M. R. Properties of a method for performing adaptive, multilevel QM simulations of complex chemical reactions in the gas-phase J. Chem. Theory Comput. 2010, 6, 18-25
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 18-25
-
-
Guthrie, M.G.1
Daigle, A.D.2
Salazar, M.R.3
-
75
-
-
77957897253
-
Recent progress in adaptive multiscale molecular dynamics simulations of soft matter
-
Nielsen, S. O.; Bulo, R. E.; Moore, P. B.; Ensing, B. Recent progress in adaptive multiscale molecular dynamics simulations of soft matter Phys. Chem. Chem. Phys. 2010, 12, 12401-12414
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 12401-12414
-
-
Nielsen, S.O.1
Bulo, R.E.2
Moore, P.B.3
Ensing, B.4
-
76
-
-
77953944856
-
Classical to path-integral adaptive resolution in molecular simulation: Towards a smooth quantum-classical coupling
-
Poma, A. B.; Delle Site, L. Classical to path-integral adaptive resolution in molecular simulation: Towards a smooth quantum-classical coupling Phys. Rev. Lett. 2010, 104, 250201/1-4
-
(2010)
Phys. Rev. Lett.
, vol.104
, pp. 2502011-2502014
-
-
Poma, A.B.1
Delle Site, L.2
-
77
-
-
80755185247
-
Adaptive-partitioning redistributed charge and dipole schemes for QM/MM dynamics simulations: On-the-fly relocation of boundaries that pass through covalent bonds
-
Pezeshki, S.; Lin, H. Adaptive-partitioning redistributed charge and dipole schemes for QM/MM dynamics simulations: On-the-fly relocation of boundaries that pass through covalent bonds J. Chem. Theory Comput. 2011, 7, 3625-3634
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 3625-3634
-
-
Pezeshki, S.1
Lin, H.2
-
78
-
-
83455203339
-
QM/MM simulation of liquid water with an adaptive quantum region
-
Bernstein, N.; Varnai, C.; Solt, I.; Winfield, S. A.; Payne, M. C.; Simon, I.; Fuxreiter, M.; Csanyi, G. QM/MM simulation of liquid water with an adaptive quantum region Phys. Chem. Chem. Phys. 2012, 14, 646-656
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 646-656
-
-
Bernstein, N.1
Varnai, C.2
Solt, I.3
Winfield, S.A.4
Payne, M.C.5
Simon, I.6
Fuxreiter, M.7
Csanyi, G.8
-
79
-
-
84865065466
-
Application of adaptive QM/MM methods to molecular dynamics simulations of aqueous systems
-
Park, K.; Gotz, A. W.; Walker, R. C.; Paesani, F. Application of adaptive QM/MM methods to molecular dynamics simulations of aqueous systems J. Chem. Theory Comput. 2012, 8, 2868-2877
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 2868-2877
-
-
Park, K.1
Gotz, A.W.2
Walker, R.C.3
Paesani, F.4
-
80
-
-
84856099238
-
The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water
-
Takenaka, N.; Kitamura, Y.; Koyano, Y.; Nagaoka, M. The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water Chem. Phys. Lett. 2012, 524, 56-61
-
(2012)
Chem. Phys. Lett.
, vol.524
, pp. 56-61
-
-
Takenaka, N.1
Kitamura, Y.2
Koyano, Y.3
Nagaoka, M.4
-
81
-
-
84890540307
-
Multiscale modeling of chemistry in water: Are we there yet?
-
Bulo, R. E.; Michel, C.; Fleurat-Lessard, P.; Sautet, P. Multiscale modeling of chemistry in water: Are we there yet? J. Chem. Theory Comput. 2013, 9, 5567-5577
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 5567-5577
-
-
Bulo, R.E.1
Michel, C.2
Fleurat-Lessard, P.3
Sautet, P.4
-
82
-
-
84885600912
-
Tests of an adaptive QM/MM calculation on free energy profiles of chemical reactions in solution
-
Várnai, C.; Bernstein, N.; Mones, L.; Csányi, G. Tests of an adaptive QM/MM calculation on free energy profiles of chemical reactions in solution J. Phys. Chem. B 2013, 117, 12202-12211
-
(2013)
J. Phys. Chem. B
, vol.117
, pp. 12202-12211
-
-
Várnai, C.1
Bernstein, N.2
Mones, L.3
Csányi, G.4
-
83
-
-
84907980869
-
Size-consistent multipartitioning QM/MM: A stable and efficient adaptive QM/MM method
-
Watanabe, H. C.; Kubař, T.; Elstner, M. Size-consistent multipartitioning QM/MM: A stable and efficient adaptive QM/MM method J. Chem. Theory Comput. 2014, 10, 4242-4252
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 4242-4252
-
-
Watanabe, H.C.1
Kubař, T.2
Elstner, M.3
-
84
-
-
84909638703
-
Adaptive-partitioning QM/MM dynamics simulations: 3. Solvent molecules entering and leaving protein binding sites
-
Pezeshki, S.; Davis, C.; Heyden, A.; Lin, H. Adaptive-partitioning QM/MM dynamics simulations: 3. Solvent molecules entering and leaving protein binding sites J. Chem. Theory Comput. 2014, 10, 4765-4776
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 4765-4776
-
-
Pezeshki, S.1
Davis, C.2
Heyden, A.3
Lin, H.4
-
85
-
-
84908054123
-
A density-based adaptive quantum mechanical/molecular mechanical method
-
Waller, M. P.; Kumbhar, S.; Yang, J. A density-based adaptive quantum mechanical/molecular mechanical method ChemPhysChem 2014, 15, 3218-3225
-
(2014)
ChemPhysChem
, vol.15
, pp. 3218-3225
-
-
Waller, M.P.1
Kumbhar, S.2
Yang, J.3
-
86
-
-
84923261707
-
The adaptive buffered force QM/MM method in the CP2K and AMBER software packages
-
Mones, L.; Jones, A.; Götz, A. W.; Laino, T.; Walker, R. C.; Leimkuhler, B.; Csányi, G.; Bernstein, N. The adaptive buffered force QM/MM method in the CP2K and AMBER software packages J. Comput. Chem. 2015, 36, 633-648
-
(2015)
J. Comput. Chem.
, vol.36
, pp. 633-648
-
-
Mones, L.1
Jones, A.2
Götz, A.W.3
Laino, T.4
Walker, R.C.5
Leimkuhler, B.6
Csányi, G.7
Bernstein, N.8
-
87
-
-
84867394893
-
Combining a dissociative water model with a hybrid QM/MM approach-a simulation strategy for the study of proton transfer reactions in solution
-
Hofer, T. S.; Hitzenberger, M.; Randolf, B. R. Combining a dissociative water model with a hybrid QM/MM approach-a simulation strategy for the study of proton transfer reactions in solution J. Chem. Theory Comput. 2012, 8, 3586-3595
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 3586-3595
-
-
Hofer, T.S.1
Hitzenberger, M.2
Randolf, B.R.3
-
88
-
-
0004016501
-
Comparison of simple potential functions for simulating liquid water
-
Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of simple potential functions for simulating liquid water J. Chem. Phys. 1983, 79, 926-935
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 926-935
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
89
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. Molecular dynamics with coupling to an external bath J. Chem. Phys. 1984, 81, 3684-3690
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 3684-3690
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Dinola, A.4
Haak, J.R.5
-
90
-
-
84931267747
-
-
version 2.0.0.CO; University of Minnesota: Minneapolis, MN
-
Lin, H.; Zhang, Y.; Pezeshki, S.; Truhlar, D. G. QMMM, version 2.0.0.CO; University of Minnesota: Minneapolis, MN, 2015.
-
(2015)
QMMM
-
-
Lin, H.1
Zhang, Y.2
Pezeshki, S.3
Truhlar, D.G.4
-
91
-
-
34247531772
-
-
version 5.1; Washington University: St. Louis, MO
-
Ponder, J. W. TINKER, version 5.1; Washington University: St. Louis, MO, 2010.
-
(2010)
TINKER
-
-
Ponder, J.W.1
-
92
-
-
84874829967
-
-
version 7.0; Max-Planck-Institut für Kohlenforschung: Müheim an der Ruhr, Germany
-
Thiel, W. MNDO2005, version 7.0; Max-Planck-Institut für Kohlenforschung: Müheim an der Ruhr, Germany, 2005.
-
(2005)
MNDO2005
-
-
Thiel, W.1
-
93
-
-
35448937584
-
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
-
Stewart, J. P. Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements J. Mol. Model. 2007, 13, 1173-1213
-
(2007)
J. Mol. Model.
, vol.13
, pp. 1173-1213
-
-
Stewart, J.P.1
-
94
-
-
30744437399
-
Flexible simple point-charge water model with improved liquid-state properties
-
Wu, Y.; Tepper, H. L.; Voth, G. A. Flexible simple point-charge water model with improved liquid-state properties J. Chem. Phys. 2006, 124, 024503/1-12
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 0245031-02450312
-
-
Wu, Y.1
Tepper, H.L.2
Voth, G.A.3
-
95
-
-
1542779956
-
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
-
Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties Phys. Rev. B 1998, 58, 7260-7268
-
(1998)
Phys. Rev. B
, vol.58
, pp. 7260-7268
-
-
Elstner, M.1
Porezag, D.2
Jungnickel, G.3
Elsner, J.4
Haugk, M.5
Frauenheim, T.6
Suhai, S.7
Seifert, G.8
-
96
-
-
0345713551
-
Hybrid models for combined quantum mechanical and molecular mechanical approaches
-
Bakowies, D.; Thiel, W. Hybrid models for combined quantum mechanical and molecular mechanical approaches J. Phys. Chem. 1996, 100, 10580-10594
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 10580-10594
-
-
Bakowies, D.1
Thiel, W.2
-
97
-
-
18844410543
-
Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations
-
Lin, H.; Truhlar, D. G. Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations J. Phys. Chem. A 2005, 109, 3991-4004
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 3991-4004
-
-
Lin, H.1
Truhlar, D.G.2
-
98
-
-
36049000840
-
Self-consistent polarization of the boundary in the redistributed charge and dipole scheme for combined quantum-mechanical and molecular-mechanical calculations
-
Zhang, Y.; Lin, H.; Truhlar, D. G. Self-consistent polarization of the boundary in the redistributed charge and dipole scheme for combined quantum-mechanical and molecular-mechanical calculations J. Chem. Theory Comput. 2007, 3, 1378-1398
-
(2007)
J. Chem. Theory Comput.
, vol.3
, pp. 1378-1398
-
-
Zhang, Y.1
Lin, H.2
Truhlar, D.G.3
-
99
-
-
58149145247
-
Flexible-boundary quantum-mechanical/molecular-mechanical calculations: Partial charge transfer between the quantum-mechanical and molecular-mechanical subsystems
-
Zhang, Y.; Lin, H. Flexible-boundary quantum-mechanical/molecular-mechanical calculations: Partial charge transfer between the quantum-mechanical and molecular-mechanical subsystems J. Chem. Theory Comput. 2008, 4, 414-425
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 414-425
-
-
Zhang, Y.1
Lin, H.2
-
100
-
-
77954865932
-
Flexible-boundary QM/MM calculations: II. Partial charge transfer across the QM/MM boundary that passes through a covalent bond
-
Zhang, Y.; Lin, H. Flexible-boundary QM/MM calculations: II. Partial charge transfer across the QM/MM boundary that passes through a covalent bond Theor. Chem. Acc. 2010, 126, 315-322
-
(2010)
Theor. Chem. Acc.
, vol.126
, pp. 315-322
-
-
Zhang, Y.1
Lin, H.2
-
101
-
-
84905588006
-
Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: On-the-fly partial charge transfer between QM and MM subsystems
-
Pezeshki, S.; Lin, H. Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: On-the-fly partial charge transfer between QM and MM subsystems J. Comput. Chem. 2014, 35, 1778-1788
-
(2014)
J. Comput. Chem.
, vol.35
, pp. 1778-1788
-
-
Pezeshki, S.1
Lin, H.2
-
102
-
-
75749094385
-
Polarization and charge transfer in the hydration of chloride ions
-
Zhao, Z.; Rogers, D. M.; Beck, T. L. Polarization and charge transfer in the hydration of chloride ions J. Chem. Phys. 2010, 132, 014502/1-10
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 0145021-01450210
-
-
Zhao, Z.1
Rogers, D.M.2
Beck, T.L.3
-
103
-
-
85024806135
-
The effects of charge transfer on the aqueous solvation of ions
-
Soniat, M.; Rick, S. W. The effects of charge transfer on the aqueous solvation of ions J. Chem. Phys. 2012, 137, 044511/1-9
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 0445111-0445119
-
-
Soniat, M.1
Rick, S.W.2
-
104
-
-
84937821520
-
Bringing reactivity to the aggregation-volume-bias Monte Carlo based simulation framework: Water nucleation induced by a reactive proton
-
Kumar, R.; Knight, C.; Wick, C. D.; Chen, B. Bringing reactivity to the aggregation-volume-bias Monte Carlo based simulation framework: Water nucleation induced by a reactive proton J. Phys. Chem. B 2014, 10.1021/jp508749x
-
(2014)
J. Phys. Chem. B
-
-
Kumar, R.1
Knight, C.2
Wick, C.D.3
Chen, B.4
-
105
-
-
84904792423
-
Charge transfer effects of ions at the liquid water/vapor interface
-
Soniat, M.; Rick, S. W. Charge transfer effects of ions at the liquid water/vapor interface J. Chem. Phys. 2014, 140, 184703/1-10
-
(2014)
J. Chem. Phys.
, vol.140
, pp. 1847031-18470310
-
-
Soniat, M.1
Rick, S.W.2
|