DOI: 10.1021/ct300250h. Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process

Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process

10.1021/ct300250h

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Shang, C., & Liu, Z.-P. (2012). Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process. Journal of Chemical Theory and Computation, 8(7), 2215â2222.

Authors 2

Cheng Shang (first)
Zhi-Pan Liu (additional)

References 56 Referenced 67

10.1063/1.1323224 / J. Chem. Phys. by Henkelman G. (2000)
10.1063/1.1329672 / J. Chem. Phys. by Henkelman G. (2000)
10.1103/PhysRevLett.72.1124 / Phys. Rev. Lett. by Mills G. (1994)
10.1063/1.2841941 / J. Chem. Phys. by Sheppard D. (2008)
10.1016/0009-2614(87)80576-6 / Chem. Phys. Lett. by Elber R. (1987)
10.1063/1.1691408 / J. Chem. Phys. by Trygubenko S. A. (2004)
10.1063/1.1636455 / J. Chem. Phys. by Trygubenko S. A. (2004)
10.1063/1.2767621 / J. Chem. Phys. by Koslover E. F. (2007)
10.1063/1.1931587 / J. Chem. Phys. by Carr J. M. (2005)
10.1063/1.1691018 / J. Chem. Phys. by Peters B. (2004)
{'key': 'ref11/cit11', 'first-page': '052301', 'volume': '66', 'author': 'E W. N.', 'year': '2002', 'journal-title': 'Phys. Rev. B: Condens. Matter'} / Phys. Rev. B: Condens. Matter by E W. N. (2002)
10.1021/j100238a013 / J. Phys. Chem. by Simons J. (1983)
10.1016/S0166-1280(97)00036-5 / THEOCHEM by Khait Y. G. (1997)
10.1063/1.442352 / J. Chem. Phys. by Cerjan C. J. (1981)
10.1002/jcc.540070402 / J. Comput. Chem. by Baker J. (1986)
10.1103/PhysRevB.59.3969 / Phys. Rev. B: Condens. Matter by Munro L. J. (1999)
10.1016/S0009-2614(01)00334-7 / Chem. Phys. Lett. by Kumeda Y. (2001)
10.1021/ja801648h / J. Am. Chem. Soc. by Wang H. F. (2008)
10.1063/1.480097 / J. Chem. Phys. by Henkelman G. (1999)
10.1063/1.1809574 / J. Chem. Phys. by Olsen R. A. (2004)
10.1063/1.2104507 / J. Chem. Phys. by Heyden A. (2005)
10.1063/1.2815812 / J. Chem. Phys. by Kaestner J. (2008)
10.1021/ct9005147 / J. Chem. Theory Comput. by Shang C. (2010)
10.1007/BF01584071 / Math. Program. by Powell M. J. D. (1971)
10.1002/jcc.540030212 / J. Comput. Chem. by Schlegel H. B. (1982)
10.1007/BF01113251 / Theor. Chim. Acta by Culot P. (1992)
10.1002/jcc.540150102 / J. Comput. Chem. by Bofill J. M. (1994)
10.1023/A:1019168013391 / J. Math. Chem. by Anglada J. M. (1999)
10.1002/jcc.540161103 / J. Comput. Chem. by Bofill J. M. (1995)
10.1016/0009-2614(96)00876-7 / Chem. Phys. Lett. by Bofill J. M. (1996)
10.1002/(SICI)1096-987X(199802)19:3<349::AID-JCC8>3.0.CO;2-T / J. Comput. Chem. by Anglada J. M. (1998)
10.1007/s002140000252 / Theor. Chim. Acta by Bofill J. M. (2001)
10.1007/s002140050387 / Theor. Chem. Acc. by Besalu E. (1998)
10.1002/jcc.10231 / J. Comput. Chem. by Schlegel H. B. (2003)
10.1002/(SICI)1096-987X(19980715)19:9<1087::AID-JCC9>3.0.CO;2-M / J. Comput. Chem. by Quapp W. (1998)
10.1016/j.cplett.2003.12.030 / Chem. Phys. Lett. by Ohno K. (2004)
10.1016/j.theochem.2004.06.009 / THEOCHEM by Hirsch M. (2004)
10.1021/ct200290m / J. Chem. Theory Comput. by Maeda S. (2011)
10.1007/s00214-001-0306-x / Theor. Chim. Acta by Crehuet R. (2002)
10.1021/ja203468v / J. Am. Chem. Soc. by Shang C. (2011)
10.1021/ja1069272 / J. Am. Chem. Soc. by Fang Y. H. (2010)
10.1073/pnas.202427399 / Proc. Natl. Acad. Sci. U. S. A. by Laio A. (2002)
10.1088/0034-4885/71/12/126601 / Rep. Prog. Phys. by Laio A. (2008)
10.1103/PhysRevLett.90.238302 / Phys. Rev. Lett. by Iannuzzi M. (2003)
10.1002/wcms.31 / WIREs Comput. Mol. Sci. by Barducci A. (2011)
10.1007/BF01589116 / Math. Program. by Liu D. C. (1989)
10.1002/(SICI)1096-987X(199605)17:7<888::AID-JCC12>3.0.CO;2-7 / J. Comput. Chem. by Baker J. (1996)
{'key': 'ref48/cit48', 'first-page': '2745', 'volume': '14', 'author': 'Soler J. M.', 'year': '2002', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter by Soler J. M. (2002)
10.1103/PhysRevB.64.235111 / Phys. Rev. B: Condens. Matter by Junquera J. (2001)
10.1103/PhysRevB.66.205101 / Phys. Rev. B: Condens. Matter by Anglada E. (2002)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew J. P. (1996)
10.1002/wcms.34 / WIREs Comput. Mol. Sci. by Schlegel H. B. (2011)
10.1126/science.1195055 / Science by Zope B. N. (2010)
10.1039/B707343G / Chem. Soc. Rev. by Zhou C. H. C. (2008)
10.1002/cssc.201100162 / Chemsuschem by ten Dam J. (2011)
10.1021/jp970984n / J. Phys. Chem. A by Wales D. J. (1997)

Dates

Type	When
Created	13 years, 3 months ago (May 23, 2012, 12:32 p.m.)
Deposited	2 years, 4 months ago (April 5, 2023, 12:47 p.m.)
Indexed	1 day, 18 hours ago (Aug. 27, 2025, 11:36 a.m.)
Issued	13 years, 2 months ago (June 7, 2012)
Published	13 years, 2 months ago (June 7, 2012)
Published Online	13 years, 2 months ago (June 7, 2012)
Published Print	13 years, 1 month ago (July 10, 2012)

Funders 0

None

BibTeX

@article{Shang_2012, title={Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process}, volume={8}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct300250h}, DOI={10.1021/ct300250h}, number={7}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Shang, Cheng and Liu, Zhi-Pan}, year={2012}, month=jun, pages={2215–2222} }

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      "author": "Trygubenko S. A.",
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    {
      "key": "ref8/cit8",
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      "first-page": "134102",
      "DOI": "10.1063/1.2767621",
      "volume": "127",
      "author": "Koslover E. F.",
      "year": "2007",
      "journal-title": "J. Chem. Phys."
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      "key": "ref9/cit9",
      "doi-asserted-by": "crossref",
      "first-page": "234903",
      "DOI": "10.1063/1.1931587",
      "volume": "122",
      "author": "Carr J. M.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
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    {
      "key": "ref10/cit10",
      "doi-asserted-by": "crossref",
      "first-page": "7877",
      "DOI": "10.1063/1.1691018",
      "volume": "120",
      "author": "Peters B.",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref11/cit11",
      "first-page": "052301",
      "volume": "66",
      "author": "E W. N.",
      "year": "2002",
      "journal-title": "Phys. Rev. B: Condens. Matter"
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    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "first-page": "2745",
      "DOI": "10.1021/j100238a013",
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      "author": "Simons J.",
      "year": "1983",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ref13/cit13",
      "doi-asserted-by": "crossref",
      "first-page": "101",
      "DOI": "10.1016/S0166-1280(97)00036-5",
      "volume": "398",
      "author": "Khait Y. G.",
      "year": "1997",
      "journal-title": "THEOCHEM"
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    {
      "key": "ref14/cit14",
      "doi-asserted-by": "crossref",
      "first-page": "2800",
      "DOI": "10.1063/1.442352",
      "volume": "75",
      "author": "Cerjan C. J.",
      "year": "1981",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "crossref",
      "first-page": "385",
      "DOI": "10.1002/jcc.540070402",
      "volume": "7",
      "author": "Baker J.",
      "year": "1986",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref16/cit16",
      "doi-asserted-by": "crossref",
      "first-page": "3969",
      "DOI": "10.1103/PhysRevB.59.3969",
      "volume": "59",
      "author": "Munro L. J.",
      "year": "1999",
      "journal-title": "Phys. Rev. B: Condens. Matter"
    },
    {
      "key": "ref17/cit17",
      "doi-asserted-by": "crossref",
      "first-page": "185",
      "DOI": "10.1016/S0009-2614(01)00334-7",
      "volume": "341",
      "author": "Kumeda Y.",
      "year": "2001",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref18/cit18",
      "doi-asserted-by": "crossref",
      "first-page": "10996",
      "DOI": "10.1021/ja801648h",
      "volume": "130",
      "author": "Wang H. F.",
      "year": "2008",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref19/cit19",
      "doi-asserted-by": "crossref",
      "first-page": "7010",
      "DOI": "10.1063/1.480097",
      "volume": "111",
      "author": "Henkelman G.",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref20/cit20",
      "doi-asserted-by": "crossref",
      "first-page": "9776",
      "DOI": "10.1063/1.1809574",
      "volume": "121",
      "author": "Olsen R. A.",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref21/cit21",
      "doi-asserted-by": "crossref",
      "first-page": "224101",
      "DOI": "10.1063/1.2104507",
      "volume": "123",
      "author": "Heyden A.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref22/cit22",
      "doi-asserted-by": "crossref",
      "first-page": "014106",
      "DOI": "10.1063/1.2815812",
      "volume": "128",
      "author": "Kaestner J.",
      "year": "2008",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "crossref",
      "first-page": "1136",
      "DOI": "10.1021/ct9005147",
      "volume": "6",
      "author": "Shang C.",
      "year": "2010",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref24/cit24",
      "doi-asserted-by": "crossref",
      "first-page": "26",
      "DOI": "10.1007/BF01584071",
      "volume": "1",
      "author": "Powell M. J. D.",
      "year": "1971",
      "journal-title": "Math. Program."
    },
    {
      "key": "ref25/cit25",
      "doi-asserted-by": "crossref",
      "first-page": "214",
      "DOI": "10.1002/jcc.540030212",
      "volume": "3",
      "author": "Schlegel H. B.",
      "year": "1982",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref26/cit26",
      "doi-asserted-by": "crossref",
      "first-page": "189",
      "DOI": "10.1007/BF01113251",
      "volume": "82",
      "author": "Culot P.",
      "year": "1992",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "ref27/cit27",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1002/jcc.540150102",
      "volume": "15",
      "author": "Bofill J. M.",
      "year": "1994",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref28/cit28",
      "doi-asserted-by": "crossref",
      "first-page": "85",
      "DOI": "10.1023/A:1019168013391",
      "volume": "25",
      "author": "Anglada J. M.",
      "year": "1999",
      "journal-title": "J. Math. Chem."
    },
    {
      "key": "ref29/cit29",
      "doi-asserted-by": "crossref",
      "first-page": "1326",
      "DOI": "10.1002/jcc.540161103",
      "volume": "16",
      "author": "Bofill J. M.",
      "year": "1995",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref30/cit30",
      "doi-asserted-by": "crossref",
      "first-page": "359",
      "DOI": "10.1016/0009-2614(96)00876-7",
      "volume": "260",
      "author": "Bofill J. M.",
      "year": "1996",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref31/cit31",
      "doi-asserted-by": "crossref",
      "first-page": "349",
      "DOI": "10.1002/(SICI)1096-987X(199802)19:3<349::AID-JCC8>3.0.CO;2-T",
      "volume": "19",
      "author": "Anglada J. M.",
      "year": "1998",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref32/cit32",
      "doi-asserted-by": "crossref",
      "first-page": "463",
      "DOI": "10.1007/s002140000252",
      "volume": "105",
      "author": "Bofill J. M.",
      "year": "2001",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "ref33/cit33",
      "doi-asserted-by": "crossref",
      "first-page": "265",
      "DOI": "10.1007/s002140050387",
      "volume": "100",
      "author": "Besalu E.",
      "year": "1998",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "ref34/cit34",
      "doi-asserted-by": "crossref",
      "first-page": "1514",
      "DOI": "10.1002/jcc.10231",
      "volume": "24",
      "author": "Schlegel H. B.",
      "year": "2003",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref35/cit35",
      "doi-asserted-by": "crossref",
      "first-page": "1087",
      "DOI": "10.1002/(SICI)1096-987X(19980715)19:9<1087::AID-JCC9>3.0.CO;2-M",
      "volume": "19",
      "author": "Quapp W.",
      "year": "1998",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref36/cit36",
      "doi-asserted-by": "crossref",
      "first-page": "277",
      "DOI": "10.1016/j.cplett.2003.12.030",
      "volume": "384",
      "author": "Ohno K.",
      "year": "2004",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref37/cit37",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1016/j.theochem.2004.06.009",
      "volume": "683",
      "author": "Hirsch M.",
      "year": "2004",
      "journal-title": "THEOCHEM"
    },
    {
      "key": "ref38/cit38",
      "doi-asserted-by": "crossref",
      "first-page": "2335",
      "DOI": "10.1021/ct200290m",
      "volume": "7",
      "author": "Maeda S.",
      "year": "2011",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref39/cit39",
      "doi-asserted-by": "crossref",
      "first-page": "130",
      "DOI": "10.1007/s00214-001-0306-x",
      "volume": "107",
      "author": "Crehuet R.",
      "year": "2002",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "ref40/cit40",
      "doi-asserted-by": "crossref",
      "first-page": "9938",
      "DOI": "10.1021/ja203468v",
      "volume": "133",
      "author": "Shang C.",
      "year": "2011",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref41/cit41",
      "doi-asserted-by": "crossref",
      "first-page": "18214",
      "DOI": "10.1021/ja1069272",
      "volume": "132",
      "author": "Fang Y. H.",
      "year": "2010",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref42/cit42",
      "doi-asserted-by": "crossref",
      "first-page": "12562",
      "DOI": "10.1073/pnas.202427399",
      "volume": "99",
      "author": "Laio A.",
      "year": "2002",
      "journal-title": "Proc. Natl. Acad. Sci. U. S. A."
    },
    {
      "key": "ref43/cit43",
      "doi-asserted-by": "crossref",
      "first-page": "126601",
      "DOI": "10.1088/0034-4885/71/12/126601",
      "volume": "71",
      "author": "Laio A.",
      "year": "2008",
      "journal-title": "Rep. Prog. Phys."
    },
    {
      "key": "ref44/cit44",
      "doi-asserted-by": "crossref",
      "first-page": "238302",
      "DOI": "10.1103/PhysRevLett.90.238302",
      "volume": "90",
      "author": "Iannuzzi M.",
      "year": "2003",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref45/cit45",
      "doi-asserted-by": "crossref",
      "first-page": "826",
      "DOI": "10.1002/wcms.31",
      "volume": "1",
      "author": "Barducci A.",
      "year": "2011",
      "journal-title": "WIREs Comput. Mol. Sci."
    },
    {
      "key": "ref46/cit46",
      "doi-asserted-by": "crossref",
      "first-page": "503",
      "DOI": "10.1007/BF01589116",
      "volume": "45",
      "author": "Liu D. C.",
      "year": "1989",
      "journal-title": "Math. Program."
    },
    {
      "key": "ref47/cit47",
      "doi-asserted-by": "crossref",
      "first-page": "888",
      "DOI": "10.1002/(SICI)1096-987X(199605)17:7<888::AID-JCC12>3.0.CO;2-7",
      "volume": "17",
      "author": "Baker J.",
      "year": "1996",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref48/cit48",
      "first-page": "2745",
      "volume": "14",
      "author": "Soler J. M.",
      "year": "2002",
      "journal-title": "J. Phys.: Condens. Matter"
    },
    {
      "key": "ref49/cit49",
      "doi-asserted-by": "crossref",
      "first-page": "235111",
      "DOI": "10.1103/PhysRevB.64.235111",
      "volume": "64",
      "author": "Junquera J.",
      "year": "2001",
      "journal-title": "Phys. Rev. B: Condens. Matter"
    },
    {
      "key": "ref50/cit50",
      "doi-asserted-by": "crossref",
      "first-page": "205101",
      "DOI": "10.1103/PhysRevB.66.205101",
      "volume": "66",
      "author": "Anglada E.",
      "year": "2002",
      "journal-title": "Phys. Rev. B: Condens. Matter"
    },
    {
      "key": "ref51/cit51",
      "doi-asserted-by": "crossref",
      "first-page": "3865",
      "DOI": "10.1103/PhysRevLett.77.3865",
      "volume": "77",
      "author": "Perdew J. P.",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref52/cit52",
      "doi-asserted-by": "crossref",
      "first-page": "790",
      "DOI": "10.1002/wcms.34",
      "volume": "1",
      "author": "Schlegel H. B.",
      "year": "2011",
      "journal-title": "WIREs Comput. Mol. Sci."
    },
    {
      "key": "ref53/cit53",
      "doi-asserted-by": "crossref",
      "first-page": "74",
      "DOI": "10.1126/science.1195055",
      "volume": "330",
      "author": "Zope B. N.",
      "year": "2010",
      "journal-title": "Science"
    },
    {
      "key": "ref54/cit54",
      "doi-asserted-by": "crossref",
      "first-page": "527",
      "DOI": "10.1039/B707343G",
      "volume": "37",
      "author": "Zhou C. H. C.",
      "year": "2008",
      "journal-title": "Chem. Soc. Rev."
    },
    {
      "key": "ref55/cit55",
      "doi-asserted-by": "crossref",
      "first-page": "1017",
      "DOI": "10.1002/cssc.201100162",
      "volume": "4",
      "author": "ten Dam J.",
      "year": "2011",
      "journal-title": "Chemsuschem"
    },
    {
      "key": "ref56/cit56",
      "doi-asserted-by": "crossref",
      "first-page": "5111",
      "DOI": "10.1021/jp970984n",
      "volume": "101",
      "author": "Wales D. J.",
      "year": "1997",
      "journal-title": "J. Phys. Chem. A"
    }
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