SCOPUS 정보 검색 플랫폼

Angewandte Chemie - International Edition

Volumn 52, Issue 24, 2013, Pages 6306-6312

Towards first principles calculation of electron impact mass spectra of molecules

(1) Grimme, Stefan a

a UNIVERSITY OF BONN (Germany)

Author keywords

density functional theory; mass spectrometry; molecular dynamics; reaction kinetics; semiempirical MO methods

Indexed keywords

ELECTRON IMPACT MASS SPECTRA; ELEMENTARY PROCESS; FIRST-PRINCIPLES CALCULATION; FREE ENERGY SURFACE; MO METHOD; QUANTUM-CHEMICAL METHODS; REACTION MECHANISM; REALISTIC POTENTIALS;

DENSITY FUNCTIONAL THEORY; MASS SPECTROMETERS; MASS SPECTROMETRY; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY;

REACTION KINETICS;

EID: 84878742600 PISSN: 14337851 EISSN: 15213773 Source Type: Journal
DOI: 10.1002/anie.201300158 Document Type: Article

Times cited : (168)

References (40)

1
- 84891580310
- (Ed.: J. Grunenberg), Wiley-VCH, Weinheim.
- Computational Spectroscopy (Ed.:, J. Grunenberg,), Wiley-VCH, Weinheim, 2010.
- (2010) Computational Spectroscopy

2
- 84892199772
- Springer, Weinheim.
- J. Gross, Mass Spectrometry-A Textbook, Springer, Weinheim, 2011.
- (2011) Mass Spectrometry - A Textbook
- Gross, J.¹

3
- 0003830080
- University Science Books, Sausalito.
- F. W. McLafferty, F. Turecek, Interpretation of Mass Spectra, University Science Books, Sausalito, 1993.
- (1993) Interpretation of Mass Spectra
- McLafferty, F.W.¹ Turecek, F.²

4
- 0034744757
- L. Drahos, V. Karoly, J. Mass Spectrom. 2001, 36, 237-263.
- (2001) J. Mass Spectrom. , vol.36 , pp. 237-263
- Drahos, L.¹ Karoly, V.²

5
- 84878700600
- H. Ichikawa, M. Ogata, Bull. Chem. Soc. Jpn. 1973, 46, 1873-1874
- (1973) Bull. Chem. Soc. Jpn. , vol.46 , pp. 1873-1874
- Ichikawa, H.¹ Ogata, M.²

6
- 49049149245
- R. Herzschuh, P. Schröder, M. Scholz, Int. J. Mass Spectrom. Ion Phys. 1981, 38, 79-90
- (1981) Int. J. Mass Spectrom. Ion Phys. , vol.38 , pp. 79-90
- Herzschuh, R.¹ Schröder, P.² Scholz, M.³

7
- 84994965432
- I. Mayer, A. Gömöry, J. Mol. Struct. (THEOCHEM) 1994, 311, 331-341
- (1994) J. Mol. Struct. (THEOCHEM) , vol.311 , pp. 331-341
- Mayer, I.¹ Gömöry, A.²

8
- 0041374093
- I. Mayer, A. Gömöry, Chem. Phys. Lett. 2001, 344, 553-564
- (2001) Chem. Phys. Lett. , vol.344 , pp. 553-564
- Mayer, I.¹ Gömöry, A.²

9
- 0034055215
- I. P. Csonka, B. Paizs, G. Lendvay, S. Suhai, Rapid Commun. Mass Spectrom. 2000, 14, 417-431.
- (2000) Rapid Commun. Mass Spectrom. , vol.14 , pp. 417-431
- Csonka, I.P.¹ Paizs, B.² Lendvay, G.³ Suhai, S.⁴

10
- 0000276110
- L. Radom, W. J. Bouma, R. H. Nobes, B. F. Yates, Pure. Appl. Chem. 1984, 56, 1831-1842
- (1984) Pure. Appl. Chem. , vol.56 , pp. 1831-1842
- Radom, L.¹ Bouma, W.J.² Nobes, R.H.³ Yates, B.F.⁴

11
- 0037084062
- M. Semialjac, J. Loos, D. Schröder, H. Schwarz, Int. J. Mass Spectrom. 2002, 214, 129-154
- (2002) Int. J. Mass Spectrom. , vol.214 , pp. 129-154
- Semialjac, M.¹ Loos, J.² Schröder, D.³ Schwarz, H.⁴

12
- 84870988971
- W. E. Vallejo Narváez, P. V. Bacca Villota, E. A. Solano Espinoza, J. Phys. Chem. A 2012, 116, 12136-12147
- (2012) J. Phys. Chem. A , vol.116 , pp. 12136-12147
- Vallejo Narváez, W.E.¹ Bacca Villota, P.V.² Solano Espinoza, E.A.³

13
- 84878708552
- DOI
- A. K. Gosh, A. Chattopadhyay, A. Mukhopadhyay, T. Chakraborty, Chem. Phys. Lett. 2013, DOI:.
- (2013) Chem. Phys. Lett.
- Gosh, A.K.¹ Chattopadhyay, A.² Mukhopadhyay, A.³ Chakraborty, T.⁴

14
- 84925190208
- Cambridge University Press, Cambridge
- D. Marx, J. Hutter, Ab Initio Molecular Dynamics, Cambridge University Press, Cambridge, 2009
- (2009) Ab Initio Molecular Dynamics
- Marx, D.¹ Hutter, J.²

15
- 81855185381
- B. Kirchner, P. J. di Dio, J. Hutter, Top. Curr. Chem. 2012, 307, 109-154.
- (2012) Top. Curr. Chem. , vol.307 , pp. 109-154
- Kirchner, B.¹ Di Dio, P.J.² Hutter, J.³

16
- 36049046910
- N. D. Mermin, Phys. Rev. A 1965, 137, 1441-1443
- (1965) Phys. Rev. A , vol.137 , pp. 1441-1443
- Mermin, N.D.¹

17
- 0030588908
- R. W. Warren, B. U. Dunlap, Chem. Phys. Lett. 1996, 262, 384-392
- (1996) Chem. Phys. Lett. , vol.262 , pp. 384-392
- Warren, R.W.¹ Dunlap, B.U.²

18
- 0001753384
- A. D. Rabuck, G. E. Scuseria, J. Chem. Phys. 1999, 110, 695-700.
- (1999) J. Chem. Phys. , vol.110 , pp. 695-700
- Rabuck, A.D.¹ Scuseria, G.E.²

19
- 0001566922
- H. M. Rosenstock, M. B. Wallstein, A. L. Wahrhaftig, H. Eyring, Proc. Natl. Acad. Sci. USA 1952, 38, 667-668
- (1952) Proc. Natl. Acad. Sci. USA , vol.38 , pp. 667-668
- Rosenstock, H.M.¹ Wallstein, M.B.² Wahrhaftig, A.L.³ Eyring, H.⁴

20
- 0004176618
- Academic Press, New York
- W. Frost, Theory of Unimolecular Reactions, Academic Press, New York, 1973
- (1973) Theory of Unimolecular Reactions
- Frost, W.¹

21
- 0000247372
- M. Vestal, J. H. Futrell, J. Chem. Phys. 1970, 70, 978-988.
- (1970) J. Chem. Phys. , vol.70 , pp. 978-988
- Vestal, M.¹ Futrell, J.H.²

22
- 36449004493
- J. F. Ying, H. Zhu, C. P. Mathers, B. N. Gover, M. P. Banjavcic, Y. Zheng, C. E. Brion, K. T. Leung, J. Chem. Phys. 1993, 98, 4512-4519
- (1993) J. Chem. Phys. , vol.98 , pp. 4512-4519
- Ying, J.F.¹ Zhu, H.² Mathers, C.P.³ Gover, B.N.⁴ Banjavcic, M.P.⁵ Zheng, Y.⁶ Brion, C.E.⁷ Leung, K.T.⁸

23
- 0000478316
- W. N. Pang, R. C. Shang, J. F. Gao, N. F. Gao, X. J. Chen, M. S. Deleuze, Chem. Phys. Lett. 1998, 296, 605-610
- (1998) Chem. Phys. Lett. , vol.296 , pp. 605-610
- Pang, W.N.¹ Shang, R.C.² Gao, J.F.³ Gao, N.F.⁴ Chen, X.J.⁵ Deleuze, M.S.⁶

24
- 0034669609
- I. V. Litvinyuk, Y. Zheng, C. E. Brion, Chem. Phys. 2000, 261, 289-300.
- (2000) Chem. Phys. , vol.261 , pp. 289-300
- Litvinyuk, I.V.¹ Zheng, Y.² Brion, C.E.³

25
- 0034389977
- W. Weber, W. Thiel, Theor. Chem. Acc. 2000, 103, 495-506.
- (2000) Theor. Chem. Acc. , vol.103 , pp. 495-506
- Weber, W.¹ Thiel, W.²

26
- 1542779956
- M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, G. Seifert, 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

27
- 84872145856
- M. Gaus, A. Goez, M. Elstner, J. Chem. Theory Comput. 2013, 9, 338-354.
- (2013) J. Chem. Theory Comput. , vol.9 , pp. 338-354
- Gaus, M.¹ Goez, A.² Elstner, M.³

28
- 77951680464
- S. Grimme, J. Antony, S. Ehrlich, H. Krieg, J. Chem. Phys. 2010, 132, 154104.
- (2010) J. Chem. Phys. , vol.132 , pp. 154104
- Grimme, S.¹ Antony, J.² Ehrlich, S.³ Krieg, H.⁴

29
- 4243943295
- erratum
- J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865-3868, erratum
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

30
- 4944232881
- J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1997, 78, 1396
- (1997) Phys. Rev. Lett. , vol.78 , pp. 1396
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

31
- 0001475454
- C. Adamo, V. Barone, J. Chem. Phys. 1999, 110, 6158-6170.
- (1999) J. Chem. Phys. , vol.110 , pp. 6158-6170
- Adamo, C.¹ Barone, V.²

32
- 79952981826
- L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys. 2011, 13, 6670-6688.
- (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 6670-6688
- Goerigk, L.¹ Grimme, S.²

33
- 84878720318
- University of Bonn
- S. Grimme, QCEIMS-a general program to compute EI-MS with quantum chemistry, version 2.17, University of Bonn, 2013.
- (2013) QCEIMS - A General Program to Compute EI-MS with Quantum Chemistry, Version 2.17
- Grimme, S.¹

34
- 0003984036
- Verion 2.9 (Rev. 0), Max Planck Institute for Bioinorganic Chemistry, Germany
- F. Neese, ORCA-an ab initio, density functional and semiempirical program package, Verion 2.9 (Rev. 0), Max Planck Institute for Bioinorganic Chemistry, Germany, 2011
- (2011) ORCA - An Ab Initio, Density Functional and Semiempirical Program Package
- Neese, F.¹

35
- 84859061927
- F. Neese, WIREs Comput. Mol. Sci. 2012, 2, 73-78
- (2012) WIREs Comput. Mol. Sci. , vol.2 , pp. 73-78
- Neese, F.¹

36
- 84864424558
- T. Frauenheim, DFTB+ (Density Functional based Tight Binding) 2008, see http://www.dftb.org/
- (2008) DFTB+ (Density Functional Based Tight Binding)
- Frauenheim, T.¹

37
- 84878741490
- MPI für Kohlenforschung, Mülheim, Germany
- MNDO2005 Version 7.0, W. Thiel, MPI für Kohlenforschung, Mülheim, Germany.
- MNDO2005 Version 7.0
- Thiel, W.¹

38
- 84878707311
- Editor: Russell D. Johnson III (accessed November 2012)
- NIST Standard Reference Database, Release September 2012. Editor: Russell D. Johnson III. See http://webbook.nist.gov/chemistry/(accessed November 2012).
- NIST Standard Reference Database, Release September 2012

39
- 84978586936
- G. Remberg, E. Remberg, M. Spiteller-Friedmann, G. Spiteller, Org. Mass Spectrom. 1968, 1, 87-113.
- (1968) Org. Mass Spectrom. , vol.1 , pp. 87-113
- Remberg, G.¹ Remberg, E.² Spiteller-Friedmann, M.³ Spiteller, G.⁴

40
- 84878727245
- See http://www.thch.uni-bonn.de/tc/downloads/movies/.

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.