Theor Chem Acc (2015) 134:132
1 3
8. Gao J, Amara P, Alhambra C, Field MJ (1998) J Phys Chem A
102:4714–4721
9. Pu J, Gao J, Truhlar DG (2004) J Phys Chem A 108:632–650
10. Reuter N, Dejaegere A, Maigret B, Karplus M (2000) J Phys
Chem A 104:1720–1735
11. Assfeld X, Rivail JL (1996) Chem Phys Lett 263:100–106
12. Ferenczy GG (2013) J Comput Chem 34:862–869
13. Ferenczy GG (2013) J Comput Chem 34:854–861
14. Huzinaga S, Cantu AA (1971) J Chem Phys 55:5543–5549
15. Huzinaga S (1995) Can J Chem 55:619–628
16. Case DA, Babin V, Berryman JT, Betz RM, Cai Q, Cerutti DS,
Cheatham TE III, Darden TA, Duke RE, Gohlke H, Goetz AW,
Gusarov S, Homeyer N, Janowski P, Kaus J, Kolossváry I, Kovalenko A, Lee TS, LeGrand S, Luchko T, Luo R, Madej B, Merz
KM, Paesani F, Roe DR, Roitberg A, Sagui C, Salomon-Ferrer
R, Seabra G, Simmerling CL, Smith W, Swails J, Walker RC,
Wang J, Wolf RM, Wu X, Kollman PA (2014) AMBER 14. University of California, San Francisco
17. Salomon-Ferrer R, Case AA, Walker RC (2013) WIREs Comput
Mol Sci 3:198–210
18. MRCC , a quantum chemical program suite written by Kállay M,
Rolik Z, Csontos J, Ladjánszki I, Szegedy L, Ladóczki B, Samu
G See also Rolik Z, Szegedy L, Ladjánszki I, Ladóczki B, Kállay M (2013) J Chem Phys 139:094105, as well as: http://www.
mrcc.hu
19. Woodcock HL, Hodosceck M, Gilbert ATB, Gill PMW, Schaefer
HF, Brooks BR (2007) J Comput Chem 28:1485–1502
20. Torras J, Seabra GM, Deumens E, Trickey SB, Roitberg AE
(2008) J Comput Chem 29:1564–1573
21. Hagiwara Y, Ohta T, Tateno M (2009) J Phys Condens Matter
21:064234
22. Metz S, Kästner J, Sokol AA, Keal TW, Sherwood P (2014)
WIREs Comput Mol Sci 4:101–110
23. Götz W, Clark MA, Walker RC (2014) J Comput Chem
35:95–108
24. Riahi S, Rowley CN (2014) J Comput Chem 35:2076–2086
25. Loos P-F, Fornili A, Sironi M, Assfeld X (2007) Comput Lett
3:473–486
26. Monari A, Rivail J-L, Assfeld S (2013) Acc Chem Res
46:596–603
27. Monari A, Assfeld X (2001) In: Gorb L, Kuzmin V, Muratov E
(eds) Application of computational techniques in pharmacy and
medicine. Springer, New York
28. Cornell WD, Cieplak P, Bayly CI, Gould IR, Merz KM Jr, Ferguson DM, Spellmeyer DC, Fox T, Caldwell JW, Kollman PA
(1995) J Am Chem Soc 117:5179–5197
29. Boys SF (1960) Rev Mod Phys 32:296–299
30. Pipek J, Mezey P (1989) J Chem Phys 90:4916–4926
31. Boughton JW, Pulay P (1993) J Comput Chem 14:736–740
32. Hehre WJ, Ditchfi eld R, Pople JA (1972) J Chem Phys
56:2257–2261
33. Wang J, Wolf RM, Caldwell JW, Kollman PA, Case DA (2004) J
Comput Chem 25:1157–1174
34. Wang J, Wang W, Kollman PA, Case DA (2006) J Mol Graph
Model 25:247–260
35. Jakalian A, Bush BL, Jack DB, Bayly CI (2000) J Comput Chem
21:132–146
36. Jakalian A, Jack DB, Bayly CI (2002) J Comput Chem
23:1623–1641
37. Schrödinger Release 2015–1: Maestro, version 10.1,
Schrödinger, LLC, New York, NY, 2015
38. Williams T, Kelley C (2013) Gnuplot: an interactive plotting program. http://www.gnuplot.info . Last Accessed 10 Dec 13
39. Marvin was used for drawing and displaying chemical structures,
Marvin 9.22.0, 2014, ChemAxon. http://www.chemaxon.com
144
Reprinted from the journal
1 3
8. Gao J, Amara P, Alhambra C, Field MJ (1998) J Phys Chem A
102:4714–4721
9. Pu J, Gao J, Truhlar DG (2004) J Phys Chem A 108:632–650
10. Reuter N, Dejaegere A, Maigret B, Karplus M (2000) J Phys
Chem A 104:1720–1735
11. Assfeld X, Rivail JL (1996) Chem Phys Lett 263:100–106
12. Ferenczy GG (2013) J Comput Chem 34:862–869
13. Ferenczy GG (2013) J Comput Chem 34:854–861
14. Huzinaga S, Cantu AA (1971) J Chem Phys 55:5543–5549
15. Huzinaga S (1995) Can J Chem 55:619–628
16. Case DA, Babin V, Berryman JT, Betz RM, Cai Q, Cerutti DS,
Cheatham TE III, Darden TA, Duke RE, Gohlke H, Goetz AW,
Gusarov S, Homeyer N, Janowski P, Kaus J, Kolossváry I, Kovalenko A, Lee TS, LeGrand S, Luchko T, Luo R, Madej B, Merz
KM, Paesani F, Roe DR, Roitberg A, Sagui C, Salomon-Ferrer
R, Seabra G, Simmerling CL, Smith W, Swails J, Walker RC,
Wang J, Wolf RM, Wu X, Kollman PA (2014) AMBER 14. University of California, San Francisco
17. Salomon-Ferrer R, Case AA, Walker RC (2013) WIREs Comput
Mol Sci 3:198–210
18. MRCC , a quantum chemical program suite written by Kállay M,
Rolik Z, Csontos J, Ladjánszki I, Szegedy L, Ladóczki B, Samu
G See also Rolik Z, Szegedy L, Ladjánszki I, Ladóczki B, Kállay M (2013) J Chem Phys 139:094105, as well as: http://www.
mrcc.hu
19. Woodcock HL, Hodosceck M, Gilbert ATB, Gill PMW, Schaefer
HF, Brooks BR (2007) J Comput Chem 28:1485–1502
20. Torras J, Seabra GM, Deumens E, Trickey SB, Roitberg AE
(2008) J Comput Chem 29:1564–1573
21. Hagiwara Y, Ohta T, Tateno M (2009) J Phys Condens Matter
21:064234
22. Metz S, Kästner J, Sokol AA, Keal TW, Sherwood P (2014)
WIREs Comput Mol Sci 4:101–110
23. Götz W, Clark MA, Walker RC (2014) J Comput Chem
35:95–108
24. Riahi S, Rowley CN (2014) J Comput Chem 35:2076–2086
25. Loos P-F, Fornili A, Sironi M, Assfeld X (2007) Comput Lett
3:473–486
26. Monari A, Rivail J-L, Assfeld S (2013) Acc Chem Res
46:596–603
27. Monari A, Assfeld X (2001) In: Gorb L, Kuzmin V, Muratov E
(eds) Application of computational techniques in pharmacy and
medicine. Springer, New York
28. Cornell WD, Cieplak P, Bayly CI, Gould IR, Merz KM Jr, Ferguson DM, Spellmeyer DC, Fox T, Caldwell JW, Kollman PA
(1995) J Am Chem Soc 117:5179–5197
29. Boys SF (1960) Rev Mod Phys 32:296–299
30. Pipek J, Mezey P (1989) J Chem Phys 90:4916–4926
31. Boughton JW, Pulay P (1993) J Comput Chem 14:736–740
32. Hehre WJ, Ditchfi eld R, Pople JA (1972) J Chem Phys
56:2257–2261
33. Wang J, Wolf RM, Caldwell JW, Kollman PA, Case DA (2004) J
Comput Chem 25:1157–1174
34. Wang J, Wang W, Kollman PA, Case DA (2006) J Mol Graph
Model 25:247–260
35. Jakalian A, Bush BL, Jack DB, Bayly CI (2000) J Comput Chem
21:132–146
36. Jakalian A, Jack DB, Bayly CI (2002) J Comput Chem
23:1623–1641
37. Schrödinger Release 2015–1: Maestro, version 10.1,
Schrödinger, LLC, New York, NY, 2015
38. Williams T, Kelley C (2013) Gnuplot: an interactive plotting program. http://www.gnuplot.info . Last Accessed 10 Dec 13
39. Marvin was used for drawing and displaying chemical structures,
Marvin 9.22.0, 2014, ChemAxon. http://www.chemaxon.com
144
Reprinted from the journal