-
2
-
-
83755186616
-
-
Góra, U.; Podeszwa, R.; Cencek, W.; Szalewicz, K. J. Chem. Phys. 2011, 135, 224102
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 224102
-
-
Góra, U.1
Podeszwa, R.2
Cencek, W.3
Szalewicz, K.4
-
3
-
-
84655171824
-
-
Gordon, M. S.; Fedorov, D. G.; Pruitt, S. R.; Slipchenko, L. V. Chem. Rev. 2012, 112, 632-672
-
(2012)
Chem. Rev.
, vol.112
, pp. 632-672
-
-
Gordon, M.S.1
Fedorov, D.G.2
Pruitt, S.R.3
Slipchenko, L.V.4
-
6
-
-
79951485095
-
Electrostatically embedded many-body expansion for large systems
-
Manby, F. R. CRC Press: Boca Raton
-
Speetzen, E. D.; Leverentz, H. R.; Lin, H.; Truhlar, D. G. Electrostatically embedded many-body expansion for large systems. In Accurate Condensed-Phase Quantum Chemistry; Manby, F. R., Ed.; CRC Press: Boca Raton, 2010; pp 105-128.
-
(2010)
Accurate Condensed-Phase Quantum Chemistry
, pp. 105-128
-
-
Speetzen, E.D.1
Leverentz, H.R.2
Lin, H.3
Truhlar, D.G.4
-
8
-
-
84855663505
-
-
Kurbanov, E. K.; Leverentz, H. R.; Truhlar, D. G.; Amin, E. A. J. Chem. Theory Comput. 2012, 8, 1-5
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1-5
-
-
Kurbanov, E.K.1
Leverentz, H.R.2
Truhlar, D.G.3
Amin, E.A.4
-
9
-
-
84868362540
-
-
Bygrave, P. J.; Allan, N. L.; Manby, F. R. J. Chem. Phys. 2012, 137, 164102
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 164102
-
-
Bygrave, P.J.1
Allan, N.L.2
Manby, F.R.3
-
10
-
-
79961064550
-
-
Manby, F. R. CRC Press: Boca Raton, Chapter Ab initio Monte Carlo simulations of liquid water
-
O'Neill, D. P.; Allan, N. L.; Manby, F. R. In Accurate Condensed-Phase Quantum Chemistry; Manby, F. R., Ed.; CRC Press: Boca Raton, 2010; Chapter Ab initio Monte Carlo simulations of liquid water, pp 163-194.
-
(2010)
Accurate Condensed-Phase Quantum Chemistry
, pp. 163-194
-
-
O'Neill, D.P.1
Allan, N.L.2
Manby, F.R.3
-
11
-
-
33847673546
-
-
Bukowski, R.; Szalewicz, K.; Groenenboom, G. C.; van der Avoird, A. Science 2007, 315, 1249-1252
-
(2007)
Science
, vol.315
, pp. 1249-1252
-
-
Bukowski, R.1
Szalewicz, K.2
Groenenboom, G.C.3
Van Der Avoird, A.4
-
12
-
-
79952529348
-
-
Wang, Y.; Huang, X.; Shepler, B. C.; Braams, B. J.; Bowman, J. M. J. Chem. Phys. 2011, 134, 094509
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 094509
-
-
Wang, Y.1
Huang, X.2
Shepler, B.C.3
Braams, B.J.4
Bowman, J.M.5
-
13
-
-
84873641161
-
-
Medders, G. R.; Babin, V.; Paesani, F. J. Chem. Theory Comput. 2013, 9, 1103-1114
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 1103-1114
-
-
Medders, G.R.1
Babin, V.2
Paesani, F.3
-
14
-
-
84883157867
-
-
Bartók, A. P.; Gillan, M. J.; Manby, F. R.; Csányi, G. Phys. Rev. B 2013, 88, 054104
-
(2013)
Phys. Rev. B
, vol.88
, pp. 054104
-
-
Bartók, A.P.1
Gillan, M.J.2
Manby, F.R.3
Csányi, G.4
-
20
-
-
0033580290
-
-
Marx, D.; Tuckerman, M. E.; Hutter, J.; Parrinello, M. 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
-
22
-
-
84892611384
-
-
QUIP. see (accessed Nov. 15)
-
Bartók-Pártay, A.; Cereda, S.; Csányi, G.; Kermode, J.; Solt, I.; Szlachta, W.; Várnai, C.; Winfield, S. QUIP. see http://www.libatoms.org (accessed Nov. 15, 2013).
-
(2013)
-
-
Bartók-Pártay, A.1
Cereda, S.2
Csányi, G.3
Kermode, J.4
Solt, I.5
Szlachta, W.6
Várnai, C.7
Winfield, S.8
-
23
-
-
0004245506
-
-
version 2010.2, a package of ab initio programs. see (accessed Nov. 15, 2013)
-
Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.; Shamasundar, K. R.; Adler, T. B.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dob-byn, A. J.; Eckert, F.; Goll, E.; Hampel, C.; Hesselmann, A.; Hetzer, G.; Hrenar, T.; Jansen, G.; Köppl, C.; Liu, Y.; Lloyd, A. W.; Mata, R. A.; May, A. J.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; O'Neill, D. P.; Palmieri, P.; Pflüger, K.; Pitzer, R.; Reiher, M.; Shiozaki, T.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteins-son, T.; Wang, M.; Wolf, A. MOLPRO, version 2010.2, a package of ab initio programs. 2010; see http://www.molpro.net (accessed Nov. 15, 2013).
-
(2010)
MOLPRO
-
-
Werner, H.-J.1
Knowles, P.J.2
Knizia, G.3
Manby, F.R.4
Schütz, M.5
Celani, P.6
Korona, T.7
Lindh, R.8
Mitrushenkov, A.9
Rauhut, G.10
Shamasundar, K.R.11
Adler, T.B.12
Amos, R.D.13
Bernhardsson, A.14
Berning, A.15
Cooper, D.L.16
Deegan, M.J.O.17
Dob-Byn, A.J.18
Eckert, F.19
Goll, E.20
Hampel, C.21
Hesselmann, A.22
Hetzer, G.23
Hrenar, T.24
Jansen, G.25
Köppl, C.26
Liu, Y.27
Lloyd, A.W.28
Mata, R.A.29
May, A.J.30
McNicholas, S.J.31
Meyer, W.32
Mura, M.E.33
Nicklass, A.34
O'Neill, D.P.35
Palmieri, P.36
Pflüger, K.37
Pitzer, R.38
Reiher, M.39
Shiozaki, T.40
Stoll, H.41
Stone, A.J.42
Tarroni, R.43
Thorsteins-Son, T.44
Wang, M.45
Wolf, A.46
more..
-
24
-
-
75749150144
-
-
Kumar, R.; Wang, F.-F.; Jenness, G. R.; Jordan, K. D. J. Chem. Phys. 2010, 132, 014309
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 014309
-
-
Kumar, R.1
Wang, F.-F.2
Jenness, G.R.3
Jordan, K.D.4
|