Car–Parrinello molecular dynamics (English Wikipedia)

Analysis of information sources in references of the Wikipedia article "Car–Parrinello molecular dynamics" in English language version.

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19doi.org

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12harvard.edu

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10nih.gov

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8worldcat.org

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8semanticscholar.org

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5arxiv.org

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2cpmd.org

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1books.google.com

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1iop.org

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1wiley.com

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1sciencedirect.com

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arxiv.org

Kühne, Thomas D. (2014). "Second generation Car–Parrinello molecular dynamics". WIREs Computational Molecular Science. 4 (4): 391–406. arXiv:1201.5945. doi:10.1002/wcms.1176. S2CID 119118289.
Kühne, Thomas D.; Krack, Matthias; Mohamed, Fawzi R.; Parrinello, Michele (2007). "Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics". Physical Review Letters. 98 (6): 066401. arXiv:cond-mat/0610552. Bibcode:2007PhRvL..98f6401K. doi:10.1103/PhysRevLett.98.066401. PMID 17358962. S2CID 8088072.
Ji, Pengfei; Zhang, Yuwen (2013-05-01). "First-principles molecular dynamics investigation of the atomic-scale energy transport: From heat conduction to thermal radiation". International Journal of Heat and Mass Transfer. 60: 69–80. arXiv:1602.00326. doi:10.1016/j.ijheatmasstransfer.2012.12.051. S2CID 119274892.
Ji, Pengfei; Zhang, Yuwen; Yang, Mo (2013-12-21). "Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study". Journal of Applied Physics. 114 (23): 234905–234905–10. arXiv:1602.00330. Bibcode:2013JAP...114w4905J. doi:10.1063/1.4850935. ISSN 0021-8979. S2CID 3500502.
Caravati, Sebastiano; Bernasconi, Marco; Kühne, Thomas D.; Krack, Matthias; Parrinello, Michele (2007). "Coexistence of tetrahedral- and octahedral-like sites in amorphous phase change materials". Applied Physics Letters. 91 (17): 171906. arXiv:0708.1302. Bibcode:2007ApPhL..91q1906C. doi:10.1063/1.2801626. S2CID 119628572.

books.google.com

Modern Methods and Algorithms of Quantum Chemistry: Proceedings. ... John von Neumann Institute for Computing (NIC). 2000. ISBN 978-3-00-005618-5.

cpmd.org

"CPMD.org". IBM, MPI Stuttgart, and CPMD Consortium. Retrieved 15 March 2012.
The CPMD Consortium. "Car-Parrinello Molecular Dynamics: An ab initio Electronic Structure and Molecular Dynamics Program" (PDF). Manual for CPMD version 3.15.1.

doi.org

Car, R.; Parrinello, M (1985). "Unified Approach for Molecular Dynamics and Density-Functional Theory". Physical Review Letters. 55 (22): 2471–2474. Bibcode:1985PhRvL..55.2471C. doi:10.1103/PhysRevLett.55.2471. PMID 10032153.
Iftimie, Radu; Minary, Peter; Tuckerman, Mark E. (2005-05-10). "Ab initio molecular dynamics: Concepts, recent developments, and future trends". Proceedings of the National Academy of Sciences. 102 (19): 6654–6659. doi:10.1073/pnas.0500193102. ISSN 0027-8424. PMC 1100773. PMID 15870204.
Tuckerman, Mark E (2002-12-23). "Ab initio molecular dynamics: basic concepts, current trends and novel applications". Journal of Physics: Condensed Matter. 14 (50): R1297–R1355. doi:10.1088/0953-8984/14/50/202. ISSN 0953-8984. S2CID 250913427.
David J. E. Callaway; Aneesur Rahman (30 August 1982). "Microcanonical Ensemble Formulation of Lattice Gauge Theory". Phys. Rev. Lett. 49 (9): 613. Bibcode:1982PhRvL..49..613C. doi:10.1103/PhysRevLett.49.613.
Hutter, Jürg (July 2012). "Car-Parrinello molecular dynamics: Car-Parrinello molecular dynamics". Wiley Interdisciplinary Reviews: Computational Molecular Science. 2 (4): 604–612. doi:10.1002/wcms.90. S2CID 96801481.
Callaway, David; Rahman, Aneesur (1982). "Microcanonical Ensemble Formulation of Lattice Gauge Theory". Physical Review Letters. 49 (9): 613. Bibcode:1982PhRvL..49..613C. doi:10.1103/PhysRevLett.49.613.
Kühne, Thomas D. (2014). "Second generation Car–Parrinello molecular dynamics". WIREs Computational Molecular Science. 4 (4): 391–406. arXiv:1201.5945. doi:10.1002/wcms.1176. S2CID 119118289.
Kühne, Thomas D.; Krack, Matthias; Mohamed, Fawzi R.; Parrinello, Michele (2007). "Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics". Physical Review Letters. 98 (6): 066401. arXiv:cond-mat/0610552. Bibcode:2007PhRvL..98f6401K. doi:10.1103/PhysRevLett.98.066401. PMID 17358962. S2CID 8088072.
Rana, Malay Kumar; Chandra, Amalendu (2013-05-28). "Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet". The Journal of Chemical Physics. 138 (20): 204702. Bibcode:2013JChPh.138t4702R. doi:10.1063/1.4804300. ISSN 0021-9606. PMID 23742495.
Lee, Hee-Seung; Tuckerman, Mark E. (2006-10-21). "Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit". The Journal of Chemical Physics. 125 (15): 154507. Bibcode:2006JChPh.125o4507L. doi:10.1063/1.2354158. ISSN 0021-9606. PMID 17059272.
Kühne, Thomas D.; Krack, Matthias; Parrinello, Michele (2009). "Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach". Journal of Chemical Theory and Computation. 5 (2): 235–241. doi:10.1021/ct800417q. PMID 26610101.
Ji, Pengfei; Zhang, Yuwen (2013-05-01). "First-principles molecular dynamics investigation of the atomic-scale energy transport: From heat conduction to thermal radiation". International Journal of Heat and Mass Transfer. 60: 69–80. arXiv:1602.00326. doi:10.1016/j.ijheatmasstransfer.2012.12.051. S2CID 119274892.
Ji, Pengfei; Zhang, Yuwen; Yang, Mo (2013-12-21). "Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study". Journal of Applied Physics. 114 (23): 234905–234905–10. arXiv:1602.00330. Bibcode:2013JAP...114w4905J. doi:10.1063/1.4850935. ISSN 0021-8979. S2CID 3500502.
Dellago, Christoph (2003-01-01). "Proton Transport through Water-Filled Carbon Nanotubes". Physical Review Letters. 90 (10): 105902. Bibcode:2003PhRvL..90j5902D. doi:10.1103/PhysRevLett.90.105902. PMID 12689010.
Faussurier, Gérald; Blancard, Christophe; Silvestrelli, Pier Luigi (2009-04-03). "Evaluation of aluminum critical point using an \textit{ab initio} variational approach". Physical Review B. 79 (13): 134202. Bibcode:2009PhRvB..79m4202F. doi:10.1103/PhysRevB.79.134202.
Caravati, Sebastiano; Bernasconi, Marco; Kühne, Thomas D.; Krack, Matthias; Parrinello, Michele (2007). "Coexistence of tetrahedral- and octahedral-like sites in amorphous phase change materials". Applied Physics Letters. 91 (17): 171906. arXiv:0708.1302. Bibcode:2007ApPhL..91q1906C. doi:10.1063/1.2801626. S2CID 119628572.
Yu, Shi; Chu, Ruizhi; Li, Xiao; Wu, Guoguang; Meng, Xianliang (2021-12-31). "Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal-Water Interactions". Entropy. 24 (1): 71. Bibcode:2021Entrp..24...71Y. doi:10.3390/e24010071. ISSN 1099-4300. PMC 8774729. PMID 35052097.
Gao, Zhengyang; Ma, Chuanzhi; Lv, Gang; Li, Ang; Li, Xiang; Liu, Xiaoshuo; Yang, Weijie (2019-12-15). "Car-Parrinello molecular dynamics study on the interaction between lignite and water molecules". Fuel. 258: 116189. doi:10.1016/j.fuel.2019.116189. ISSN 0016-2361. S2CID 203140675.
Pagliai, Marco; Cardini, Gianni; Righini, Roberto; Schettino, Vincenzo (2003-09-17). "Hydrogen bond dynamics in liquid methanol". The Journal of Chemical Physics. 119 (13): 6655. Bibcode:2003JChPh.119.6655P. doi:10.1063/1.1605093. ISSN 0021-9606.

harvard.edu

ui.adsabs.harvard.edu

Car, R.; Parrinello, M (1985). "Unified Approach for Molecular Dynamics and Density-Functional Theory". Physical Review Letters. 55 (22): 2471–2474. Bibcode:1985PhRvL..55.2471C. doi:10.1103/PhysRevLett.55.2471. PMID 10032153.
David J. E. Callaway; Aneesur Rahman (30 August 1982). "Microcanonical Ensemble Formulation of Lattice Gauge Theory". Phys. Rev. Lett. 49 (9): 613. Bibcode:1982PhRvL..49..613C. doi:10.1103/PhysRevLett.49.613.
Callaway, David; Rahman, Aneesur (1982). "Microcanonical Ensemble Formulation of Lattice Gauge Theory". Physical Review Letters. 49 (9): 613. Bibcode:1982PhRvL..49..613C. doi:10.1103/PhysRevLett.49.613.
Kühne, Thomas D.; Krack, Matthias; Mohamed, Fawzi R.; Parrinello, Michele (2007). "Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics". Physical Review Letters. 98 (6): 066401. arXiv:cond-mat/0610552. Bibcode:2007PhRvL..98f6401K. doi:10.1103/PhysRevLett.98.066401. PMID 17358962. S2CID 8088072.
Rana, Malay Kumar; Chandra, Amalendu (2013-05-28). "Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet". The Journal of Chemical Physics. 138 (20): 204702. Bibcode:2013JChPh.138t4702R. doi:10.1063/1.4804300. ISSN 0021-9606. PMID 23742495.
Lee, Hee-Seung; Tuckerman, Mark E. (2006-10-21). "Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit". The Journal of Chemical Physics. 125 (15): 154507. Bibcode:2006JChPh.125o4507L. doi:10.1063/1.2354158. ISSN 0021-9606. PMID 17059272.
Ji, Pengfei; Zhang, Yuwen; Yang, Mo (2013-12-21). "Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study". Journal of Applied Physics. 114 (23): 234905–234905–10. arXiv:1602.00330. Bibcode:2013JAP...114w4905J. doi:10.1063/1.4850935. ISSN 0021-8979. S2CID 3500502.
Dellago, Christoph (2003-01-01). "Proton Transport through Water-Filled Carbon Nanotubes". Physical Review Letters. 90 (10): 105902. Bibcode:2003PhRvL..90j5902D. doi:10.1103/PhysRevLett.90.105902. PMID 12689010.
Faussurier, Gérald; Blancard, Christophe; Silvestrelli, Pier Luigi (2009-04-03). "Evaluation of aluminum critical point using an \textit{ab initio} variational approach". Physical Review B. 79 (13): 134202. Bibcode:2009PhRvB..79m4202F. doi:10.1103/PhysRevB.79.134202.
Caravati, Sebastiano; Bernasconi, Marco; Kühne, Thomas D.; Krack, Matthias; Parrinello, Michele (2007). "Coexistence of tetrahedral- and octahedral-like sites in amorphous phase change materials". Applied Physics Letters. 91 (17): 171906. arXiv:0708.1302. Bibcode:2007ApPhL..91q1906C. doi:10.1063/1.2801626. S2CID 119628572.
Yu, Shi; Chu, Ruizhi; Li, Xiao; Wu, Guoguang; Meng, Xianliang (2021-12-31). "Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal-Water Interactions". Entropy. 24 (1): 71. Bibcode:2021Entrp..24...71Y. doi:10.3390/e24010071. ISSN 1099-4300. PMC 8774729. PMID 35052097.
Pagliai, Marco; Cardini, Gianni; Righini, Roberto; Schettino, Vincenzo (2003-09-17). "Hydrogen bond dynamics in liquid methanol". The Journal of Chemical Physics. 119 (13): 6655. Bibcode:2003JChPh.119.6655P. doi:10.1063/1.1605093. ISSN 0021-9606.

iop.org

iopscience.iop.org

Tuckerman, Mark E (2002-12-23). "Ab initio molecular dynamics: basic concepts, current trends and novel applications". Journal of Physics: Condensed Matter. 14 (50): R1297–R1355. doi:10.1088/0953-8984/14/50/202. ISSN 0953-8984. S2CID 250913427.

nih.gov

pubmed.ncbi.nlm.nih.gov

Car, R.; Parrinello, M (1985). "Unified Approach for Molecular Dynamics and Density-Functional Theory". Physical Review Letters. 55 (22): 2471–2474. Bibcode:1985PhRvL..55.2471C. doi:10.1103/PhysRevLett.55.2471. PMID 10032153.
Iftimie, Radu; Minary, Peter; Tuckerman, Mark E. (2005-05-10). "Ab initio molecular dynamics: Concepts, recent developments, and future trends". Proceedings of the National Academy of Sciences. 102 (19): 6654–6659. doi:10.1073/pnas.0500193102. ISSN 0027-8424. PMC 1100773. PMID 15870204.
Kühne, Thomas D.; Krack, Matthias; Mohamed, Fawzi R.; Parrinello, Michele (2007). "Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics". Physical Review Letters. 98 (6): 066401. arXiv:cond-mat/0610552. Bibcode:2007PhRvL..98f6401K. doi:10.1103/PhysRevLett.98.066401. PMID 17358962. S2CID 8088072.
Rana, Malay Kumar; Chandra, Amalendu (2013-05-28). "Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet". The Journal of Chemical Physics. 138 (20): 204702. Bibcode:2013JChPh.138t4702R. doi:10.1063/1.4804300. ISSN 0021-9606. PMID 23742495.
Lee, Hee-Seung; Tuckerman, Mark E. (2006-10-21). "Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit". The Journal of Chemical Physics. 125 (15): 154507. Bibcode:2006JChPh.125o4507L. doi:10.1063/1.2354158. ISSN 0021-9606. PMID 17059272.
Kühne, Thomas D.; Krack, Matthias; Parrinello, Michele (2009). "Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach". Journal of Chemical Theory and Computation. 5 (2): 235–241. doi:10.1021/ct800417q. PMID 26610101.
Dellago, Christoph (2003-01-01). "Proton Transport through Water-Filled Carbon Nanotubes". Physical Review Letters. 90 (10): 105902. Bibcode:2003PhRvL..90j5902D. doi:10.1103/PhysRevLett.90.105902. PMID 12689010.
Yu, Shi; Chu, Ruizhi; Li, Xiao; Wu, Guoguang; Meng, Xianliang (2021-12-31). "Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal-Water Interactions". Entropy. 24 (1): 71. Bibcode:2021Entrp..24...71Y. doi:10.3390/e24010071. ISSN 1099-4300. PMC 8774729. PMID 35052097.

ncbi.nlm.nih.gov

Iftimie, Radu; Minary, Peter; Tuckerman, Mark E. (2005-05-10). "Ab initio molecular dynamics: Concepts, recent developments, and future trends". Proceedings of the National Academy of Sciences. 102 (19): 6654–6659. doi:10.1073/pnas.0500193102. ISSN 0027-8424. PMC 1100773. PMID 15870204.
Yu, Shi; Chu, Ruizhi; Li, Xiao; Wu, Guoguang; Meng, Xianliang (2021-12-31). "Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal-Water Interactions". Entropy. 24 (1): 71. Bibcode:2021Entrp..24...71Y. doi:10.3390/e24010071. ISSN 1099-4300. PMC 8774729. PMID 35052097.

sciencedirect.com

Gao, Zhengyang; Ma, Chuanzhi; Lv, Gang; Li, Ang; Li, Xiang; Liu, Xiaoshuo; Yang, Weijie (2019-12-15). "Car-Parrinello molecular dynamics study on the interaction between lignite and water molecules". Fuel. 258: 116189. doi:10.1016/j.fuel.2019.116189. ISSN 0016-2361. S2CID 203140675.

semanticscholar.org

api.semanticscholar.org

Tuckerman, Mark E (2002-12-23). "Ab initio molecular dynamics: basic concepts, current trends and novel applications". Journal of Physics: Condensed Matter. 14 (50): R1297–R1355. doi:10.1088/0953-8984/14/50/202. ISSN 0953-8984. S2CID 250913427.
Hutter, Jürg (July 2012). "Car-Parrinello molecular dynamics: Car-Parrinello molecular dynamics". Wiley Interdisciplinary Reviews: Computational Molecular Science. 2 (4): 604–612. doi:10.1002/wcms.90. S2CID 96801481.
Kühne, Thomas D. (2014). "Second generation Car–Parrinello molecular dynamics". WIREs Computational Molecular Science. 4 (4): 391–406. arXiv:1201.5945. doi:10.1002/wcms.1176. S2CID 119118289.
Kühne, Thomas D.; Krack, Matthias; Mohamed, Fawzi R.; Parrinello, Michele (2007). "Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics". Physical Review Letters. 98 (6): 066401. arXiv:cond-mat/0610552. Bibcode:2007PhRvL..98f6401K. doi:10.1103/PhysRevLett.98.066401. PMID 17358962. S2CID 8088072.
Ji, Pengfei; Zhang, Yuwen (2013-05-01). "First-principles molecular dynamics investigation of the atomic-scale energy transport: From heat conduction to thermal radiation". International Journal of Heat and Mass Transfer. 60: 69–80. arXiv:1602.00326. doi:10.1016/j.ijheatmasstransfer.2012.12.051. S2CID 119274892.
Ji, Pengfei; Zhang, Yuwen; Yang, Mo (2013-12-21). "Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study". Journal of Applied Physics. 114 (23): 234905–234905–10. arXiv:1602.00330. Bibcode:2013JAP...114w4905J. doi:10.1063/1.4850935. ISSN 0021-8979. S2CID 3500502.
Caravati, Sebastiano; Bernasconi, Marco; Kühne, Thomas D.; Krack, Matthias; Parrinello, Michele (2007). "Coexistence of tetrahedral- and octahedral-like sites in amorphous phase change materials". Applied Physics Letters. 91 (17): 171906. arXiv:0708.1302. Bibcode:2007ApPhL..91q1906C. doi:10.1063/1.2801626. S2CID 119628572.
Gao, Zhengyang; Ma, Chuanzhi; Lv, Gang; Li, Ang; Li, Xiang; Liu, Xiaoshuo; Yang, Weijie (2019-12-15). "Car-Parrinello molecular dynamics study on the interaction between lignite and water molecules". Fuel. 258: 116189. doi:10.1016/j.fuel.2019.116189. ISSN 0016-2361. S2CID 203140675.

wiley.com

onlinelibrary.wiley.com

Hutter, Jürg (July 2012). "Car-Parrinello molecular dynamics: Car-Parrinello molecular dynamics". Wiley Interdisciplinary Reviews: Computational Molecular Science. 2 (4): 604–612. doi:10.1002/wcms.90. S2CID 96801481.

worldcat.org

Iftimie, Radu; Minary, Peter; Tuckerman, Mark E. (2005-05-10). "Ab initio molecular dynamics: Concepts, recent developments, and future trends". Proceedings of the National Academy of Sciences. 102 (19): 6654–6659. doi:10.1073/pnas.0500193102. ISSN 0027-8424. PMC 1100773. PMID 15870204.
Tuckerman, Mark E (2002-12-23). "Ab initio molecular dynamics: basic concepts, current trends and novel applications". Journal of Physics: Condensed Matter. 14 (50): R1297–R1355. doi:10.1088/0953-8984/14/50/202. ISSN 0953-8984. S2CID 250913427.
Rana, Malay Kumar; Chandra, Amalendu (2013-05-28). "Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet". The Journal of Chemical Physics. 138 (20): 204702. Bibcode:2013JChPh.138t4702R. doi:10.1063/1.4804300. ISSN 0021-9606. PMID 23742495.
Lee, Hee-Seung; Tuckerman, Mark E. (2006-10-21). "Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit". The Journal of Chemical Physics. 125 (15): 154507. Bibcode:2006JChPh.125o4507L. doi:10.1063/1.2354158. ISSN 0021-9606. PMID 17059272.
Ji, Pengfei; Zhang, Yuwen; Yang, Mo (2013-12-21). "Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study". Journal of Applied Physics. 114 (23): 234905–234905–10. arXiv:1602.00330. Bibcode:2013JAP...114w4905J. doi:10.1063/1.4850935. ISSN 0021-8979. S2CID 3500502.
Yu, Shi; Chu, Ruizhi; Li, Xiao; Wu, Guoguang; Meng, Xianliang (2021-12-31). "Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal-Water Interactions". Entropy. 24 (1): 71. Bibcode:2021Entrp..24...71Y. doi:10.3390/e24010071. ISSN 1099-4300. PMC 8774729. PMID 35052097.
Gao, Zhengyang; Ma, Chuanzhi; Lv, Gang; Li, Ang; Li, Xiang; Liu, Xiaoshuo; Yang, Weijie (2019-12-15). "Car-Parrinello molecular dynamics study on the interaction between lignite and water molecules". Fuel. 258: 116189. doi:10.1016/j.fuel.2019.116189. ISSN 0016-2361. S2CID 203140675.
Pagliai, Marco; Cardini, Gianni; Righini, Roberto; Schettino, Vincenzo (2003-09-17). "Hydrogen bond dynamics in liquid methanol". The Journal of Chemical Physics. 119 (13): 6655. Bibcode:2003JChPh.119.6655P. doi:10.1063/1.1605093. ISSN 0021-9606.