메뉴 건너뛰기




Volumn 10, Issue 12, 2014, Pages 5640-5650

Modeling the partial atomic charges in inorganometallic molecules and solids and charge redistribution in lithium-ion cathodes

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84916898752     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct500790p     Document Type: Article
Times cited : (80)

References (69)
  • 3
    • 7044260905 scopus 로고    scopus 로고
    • Free energies of hydration from a generalized Born model and an all-atom force field
    • Jorgensen, W. L.; Ulmschneider, J. P.; Tirado-Rives, J. Free energies of hydration from a generalized Born model and an all-atom force field. J. Phys. Chem. B 2004, 108, 16264-16270.
    • (2004) J. Phys. Chem. B , vol.108 , pp. 16264-16270
    • Jorgensen, W.L.1    Ulmschneider, J.P.2    Tirado-Rives, J.3
  • 4
    • 0035960060 scopus 로고    scopus 로고
    • Quantitative structure-antitumor activity relationships of camptothecin analogues: Cluster analysis and genetic algorithm-based studies
    • Fan, Y.; Shi, L. M.; Kohn, K. W.; Pommier, Y.; Weinstein, J. N. Quantitative structure-antitumor activity relationships of camptothecin analogues: Cluster analysis and genetic algorithm-based studies. J. Med. Chem. 2001, 44, 3254-3263.
    • (2001) J. Med. Chem. , vol.44 , pp. 3254-3263
    • Fan, Y.1    Shi, L.M.2    Kohn, K.W.3    Pommier, Y.4    Weinstein, J.N.5
  • 5
    • 0344874122 scopus 로고    scopus 로고
    • QSPR models of boiling point, octanol-water partition coefficient and retention time index of polycyclic aromatic hydrocarbons
    • Ribeiro, F. A. D.; Ferreira, M. M. C. QSPR models of boiling point, octanol-water partition coefficient and retention time index of polycyclic aromatic hydrocarbons. J. Mol. Struct.: THEOCHEM 2003, 663, 109-126.
    • (2003) J. Mol. Struct.: THEOCHEM , vol.663 , pp. 109-126
    • Ribeiro, F.A.D.1    Ferreira, M.M.C.2
  • 6
    • 78650589612 scopus 로고    scopus 로고
    • Metal-organic charge transfer can produce biradical states and is mediated by conical intersections
    • Tishchenko, O.; Li, R.; Truhlar, D. G. Metal-organic charge transfer can produce biradical states and is mediated by conical intersections. Proc. Nat. Acad. Sci. 2010, 107, 19139-19145.
    • (2010) Proc. Nat. Acad. Sci. , vol.107 , pp. 19139-19145
    • Tishchenko, O.1    Li, R.2    Truhlar, D.G.3
  • 7
    • 54949092497 scopus 로고    scopus 로고
    • Comparative study of the structures of copper, silver, and gold icosamers: Influence of metal type and charge state
    • Lechtken, A.; Neiss, C.; Stairs, J.; Schooss, D. Comparative study of the structures of copper, silver, and gold icosamers: Influence of metal type and charge state. J. Chem. Phys. 2008, 129, 154304.
    • (2008) J. Chem. Phys. , vol.129 , pp. 154304
    • Lechtken, A.1    Neiss, C.2    Stairs, J.3    Schooss, D.4
  • 8
    • 84879437832 scopus 로고    scopus 로고
    • Adsorption on Fe-MOF-74 for C1-C3 Hydrocarbon Separation
    • Verma, P.; Xu, X. F.; Truhlar, D. G. Adsorption on Fe-MOF-74 for C1-C3 Hydrocarbon Separation. J. Phys. Chem. C 2013, 117, 12648-12660.
    • (2013) J. Phys. Chem. C , vol.117 , pp. 12648-12660
    • Verma, P.1    Xu, X.F.2    Truhlar, D.G.3
  • 9
    • 84894046111 scopus 로고    scopus 로고
    • First principles investigation of water adsorption and charge transfer on III-V(110) semiconductor surfaces
    • Williams, K. S.; Lenhart, J. L.; Andzelm, J. W.; Bandara, S. V.; Baril, N. F.; Henry, N. C.; Tidrow, M. Z. First principles investigation of water adsorption and charge transfer on III-V(110) semiconductor surfaces. Surf. Sci. 2014, 622, 71-82.
    • (2014) Surf. Sci. , vol.622 , pp. 71-82
    • Williams, K.S.1    Lenhart, J.L.2    Andzelm, J.W.3    Bandara, S.V.4    Baril, N.F.5    Henry, N.C.6    Tidrow, M.Z.7
  • 12
    • 76249131385 scopus 로고    scopus 로고
    • Challenges for rechargeable Li batteries
    • Goodenough, J. B.; Kim, Y. Challenges for rechargeable Li batteries. Chem. Mater. 2010, 22, 587-603.
    • (2010) Chem. Mater. , vol.22 , pp. 587-603
    • Goodenough, J.B.1    Kim, Y.2
  • 16
    • 11644266970 scopus 로고
    • Electronic population analysis on LCAO-MO molecular wave functions
    • Mulliken, R. Electronic population analysis on LCAO-MO molecular wave functions. I. J. Chem. Phys. 1955, 23, 1833-1840.
    • (1955) I. J. Chem. Phys. , vol.23 , pp. 1833-1840
    • Mulliken, R.1
  • 17
    • 0001553329 scopus 로고
    • Bonded-atom fragments for describing molecular charge-densities
    • Hirshfeld, F. L. Bonded-atom fragments for describing molecular charge-densities. Theor. Chim. Acta 1977, 44, 129-138.
    • (1977) Theor. Chim. Acta , vol.44 , pp. 129-138
    • Hirshfeld, F.L.1
  • 18
    • 0342877286 scopus 로고
    • Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acid
    • Momany, F. A. Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acid. J. Phys. Chem. 1978, 82, 592-601.
    • (1978) J. Phys. Chem. , vol.82 , pp. 592-601
    • Momany, F.A.1
  • 21
    • 0000958036 scopus 로고    scopus 로고
    • New class IV charge model for extracting accurate partial charges from wave functions
    • Li, J. B.; Zhu, T. H.; Cramer, C. J.; Truhlar, D. G. New class IV charge model for extracting accurate partial charges from wave functions. J. Phys. Chem. A 1998, 102, 1820-1831.
    • (1998) J. Phys. Chem. A , vol.102 , pp. 1820-1831
    • Li, J.B.1    Zhu, T.H.2    Cramer, C.J.3    Truhlar, D.G.4
  • 22
    • 0006012501 scopus 로고    scopus 로고
    • A complete basis set model chemistry. VII. Use of the minimum population localization method
    • Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. A complete basis set model chemistry. VII. Use of the minimum population localization method. J. Chem. Phys. 2000, 112, 6532-6542.
    • (2000) J. Chem. Phys. , vol.112 , pp. 6532-6542
    • Montgomery, J.A.1    Frisch, M.J.2    Ochterski, J.W.3    Petersson, G.A.4
  • 23
    • 4644298111 scopus 로고    scopus 로고
    • Local properties of quantum chemical systems: The LoProp approach
    • Gagliardi, L.; Lindh, R.; Karlström, G. Local properties of quantum chemical systems: The LoProp approach. J. Chem. Phys. 2004, 121, 4494-4500.
    • (2004) J. Chem. Phys. , vol.121 , pp. 4494-4500
    • Gagliardi, L.1    Lindh, R.2    Karlström, G.3
  • 24
    • 73949156889 scopus 로고    scopus 로고
    • Electrostatic potential derived atomic charges for periodic systems using a modified error functional
    • Campana, C.; Mussard, B.; Woo, T. K. Electrostatic potential derived atomic charges for periodic systems using a modified error functional. J. Chem. Theory Comput. 2009, 5, 2866-2878.
    • (2009) J. Chem. Theory Comput. , vol.5 , pp. 2866-2878
    • Campana, C.1    Mussard, B.2    Woo, T.K.3
  • 25
    • 77955582200 scopus 로고    scopus 로고
    • Chemically meaningful atomic charges that reproduce the electrostatic potential in periodic and nonperiodic Materials
    • Manz, T. A.; Sholl, D. S. Chemically meaningful atomic charges that reproduce the electrostatic potential in periodic and nonperiodic Materials. J. Chem. Theory Comput. 2010, 6, 2455-2468.
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 2455-2468
    • Manz, T.A.1    Sholl, D.S.2
  • 26
    • 84865091141 scopus 로고    scopus 로고
    • Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials
    • Manz, T. A.; Sholl, D. S. Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials. J. Chem. Theory Comput. 2012, 8, 2844-2867.
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 2844-2867
    • Manz, T.A.1    Sholl, D.S.2
  • 27
    • 77956737994 scopus 로고    scopus 로고
    • Atomic charges derived from electrostatic potentials for molecular and periodic systems
    • Chen, D. L.; Stern, A. C.; Space, B.; Johnson, J. K. Atomic charges derived from electrostatic potentials for molecular and periodic systems. J. Phys. Chem. A 2010, 114, 10225-10233.
    • (2010) J. Phys. Chem. A , vol.114 , pp. 10225-10233
    • Chen, D.L.1    Stern, A.C.2    Space, B.3    Johnson, J.K.4
  • 28
    • 84857099445 scopus 로고    scopus 로고
    • Charge Model 5: An extension of Hirshfeld population analysis for the accurate description of molecular interactions in gaseous and condensed phases
    • Marenich, A. V.; Jerome, S. V.; Cramer, C. J.; Truhlar, D. G. Charge Model 5: an extension of Hirshfeld population analysis for the accurate description of molecular interactions in gaseous and condensed phases. J. Chem. Theory Comput. 2012, 8, 527-541.
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 527-541
    • Marenich, A.V.1    Jerome, S.V.2    Cramer, C.J.3    Truhlar, D.G.4
  • 29
    • 0343380162 scopus 로고    scopus 로고
    • Charges fit to electrostatic potentials. 2. Can atomic charges be unambiguously fit to electrostatic potentials?
    • Francl, M. M.; Carey, C.; Chirlian, L. E.; Gange, D. M. Charges fit to electrostatic potentials. 2. Can atomic charges be unambiguously fit to electrostatic potentials? J. Comput. Chem. 1996, 17, 367-383.
    • (1996) J. Comput. Chem. , vol.17 , pp. 367-383
    • Francl, M.M.1    Carey, C.2    Chirlian, L.E.3    Gange, D.M.4
  • 30
    • 84986468608 scopus 로고
    • An approach to computing electrostatic charges for molecules
    • Singh, U. C.; Kollman, P. A. An approach to computing electrostatic charges for molecules. J. Comput. Chem. 1984, 5, 129-145.
    • (1984) J. Comput. Chem. , vol.5 , pp. 129-145
    • Singh, U.C.1    Kollman, P.A.2
  • 31
    • 84986513567 scopus 로고
    • Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
    • Breneman, C. M.; Wiberg, K. B. Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis. J. Comput. Chem. 1990, 11, 361-373.
    • (1990) J. Comput. Chem. , vol.11 , pp. 361-373
    • Breneman, C.M.1    Wiberg, K.B.2
  • 33
    • 0000165116 scopus 로고
    • A test of the Hirshfield definition of atomic charges and moments
    • Davidson, E. R.; Chakravorty, S. A test of the Hirshfield definition of atomic charges and moments. Theor. Chim. Acta 1992, 83, 319-330.
    • (1992) Theor. Chim. Acta , vol.83 , pp. 319-330
    • Davidson, E.R.1    Chakravorty, S.2
  • 34
    • 34247193113 scopus 로고    scopus 로고
    • Critical analysis and extension of the Hirshfeld atoms in molecules
    • Bultinck, P.; Van Alsenoy, C.; Ayers, P. W.; Carbo-Dorca, R. Critical analysis and extension of the Hirshfeld atoms in molecules. J. Chem. Phys. 2007, 126, 144111.
    • (2007) J. Chem. Phys. , vol.126 , pp. 144111
    • Bultinck, P.1    Van Alsenoy, C.2    Ayers, P.W.3    Carbo-Dorca, R.4
  • 35
    • 3042524904 scopus 로고
    • A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: The RESP model
    • Bayly, C. I.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model. J. Phys. Chem. 1993, 97, 10269-10280.
    • (1993) J. Phys. Chem. , vol.97 , pp. 10269-10280
    • Bayly, C.I.1    Cieplak, P.2    Cornell, W.D.3    Kollman, P.A.4
  • 36
    • 0037173897 scopus 로고    scopus 로고
    • D-RESP: Dynamically generated electrostatic potential derived charges from quantum mechanics/molecular mechanics simulations
    • Laio, A.; VandeVondele, J.; Rothlisberger, U. D-RESP: Dynamically generated electrostatic potential derived charges from quantum mechanics/molecular mechanics simulations. J. Phys. Chem. B 2002, 106, 7300-7307.
    • (2002) J. Phys. Chem. B , vol.106 , pp. 7300-7307
    • Laio, A.1    VandeVondele, J.2    Rothlisberger, U.3
  • 37
    • 84862193950 scopus 로고    scopus 로고
    • Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential
    • Wang, B.; Truhlar, D. G. Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential. J. Chem. Theory Comput. 2012, 8, 1989-1998.
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 1989-1998
    • Wang, B.1    Truhlar, D.G.2
  • 38
    • 16444378435 scopus 로고
    • On the non-orthogonality problem connected with the use of atomic wave functions in the theory of molecules and crystals
    • Löwdin, P.-O. On the non-orthogonality problem connected with the use of atomic wave functions in the theory of molecules and crystals. J. Chem. Phys. 1950, 18, 365-375.
    • (1950) J. Chem. Phys. , vol.18 , pp. 365-375
    • Löwdin, P.-O.1
  • 39
    • 0000958036 scopus 로고    scopus 로고
    • New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions
    • Li, J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G. New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions. J. Phys. Chem. A 1998, 102, 1820-1831.
    • (1998) J. Phys. Chem. A , vol.102 , pp. 1820-1831
    • Li, J.1    Zhu, T.2    Cramer, C.J.3    Truhlar, D.G.4
  • 40
    • 84877739462 scopus 로고    scopus 로고
    • Reduced and quenched polarizabilities of interior atoms in molecules
    • Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. Reduced and quenched polarizabilities of interior atoms in molecules. Chem. Sci. 2013, 4, 2349-2356.
    • (2013) Chem. Sci. , vol.4 , pp. 2349-2356
    • Marenich, A.V.1    Cramer, C.J.2    Truhlar, D.G.3
  • 41
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • Kresse, G.; Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6, 15-50.
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15-50
    • Kresse, G.1    Furthmuller, J.2
  • 42
    • 2442537377 scopus 로고    scopus 로고
    • Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    • Kresse, G.; Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54, 11169.
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmuller, J.2
  • 47
    • 0001674952 scopus 로고
    • Precise density-functional method for periodic structures
    • Velde, G. t.; Baerends, E. J. Precise density-functional method for periodic structures. Phys. Rev. B 1991, 44, 7888-7903.
    • (1991) Phys. Rev. B , vol.44 , pp. 7888-7903
    • Velde, G.T.1    Baerends, E.J.2
  • 48
    • 0000011226 scopus 로고
    • Quadratic integration over the three-dimensional Brillouin zone
    • Wiesenekker, G.; Baerends, E. J. Quadratic integration over the three-dimensional Brillouin zone. J. Phys.: Condens. Matter 1991, 3, 6721-6742.
    • (1991) J. Phys.: Condens. Matter , vol.3 , pp. 6721-6742
    • Wiesenekker, G.1    Baerends, E.J.2
  • 51
    • 65449183764 scopus 로고    scopus 로고
    • A grid-based Bader analysis algorithm without lattice bias
    • Tang, W.; Sanville, E.; Henkelman, G. A grid-based Bader analysis algorithm without lattice bias. J. Phys.: Condens. Matter 2009, 21, 084204.
    • (2009) J. Phys.: Condens. Matter , vol.21 , pp. 084204
    • Tang, W.1    Sanville, E.2    Henkelman, G.3
  • 52
    • 33845328066 scopus 로고    scopus 로고
    • A new local density functional for maingroup thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
    • Zhao, Y.; Truhlar, D. G. A new local density functional for maingroup thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions. J. Chem. Phys. 2006, 125, 194101.
    • (2006) J. Chem. Phys. , vol.125 , pp. 194101
    • Zhao, Y.1    Truhlar, D.G.2
  • 53
    • 26244461462 scopus 로고    scopus 로고
    • Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
    • Weigend, F.; Ahlrichs, R. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. Phys. Chem. Chem. Phys. 2005, 7, 3297-3305.
    • (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 3297-3305
    • Weigend, F.1    Ahlrichs, R.2
  • 54
    • 0042106817 scopus 로고
    • Density-matrix Averaged Atomic Natural Orbital (ANO) Basis-sets for Correlated Molecular Wave-functions. 1. 1st Row Atoms
    • Widmark, P. O.; Malmqvist, P. A.; Roos, B. O. Density-matrix Averaged Atomic Natural Orbital (ANO) Basis-sets for Correlated Molecular Wave-functions. 1. 1st Row Atoms. Theor. Chim. Acta 1990, 77, 291-306.
    • (1990) Theor. Chim. Acta , Issue.77 , pp. 291-306
    • Widmark, P.O.1    Malmqvist, P.A.2    Roos, B.O.3
  • 55
    • 2342519355 scopus 로고    scopus 로고
    • Main group atoms and dimers studied with a new relativistic ANO basis set
    • Roos, B. O.; Lindh, R.; Malmqvist, P. A.; Veryazov, V.; Widmark, P. O. Main group atoms and dimers studied with a new relativistic ANO basis set. J. Phys. Chem. A 2004, 108, 2851-2858.
    • (2004) J. Phys. Chem. A , vol.108 , pp. 2851-2858
    • Roos, B.O.1    Lindh, R.2    Malmqvist, P.A.3    Veryazov, V.4    Widmark, P.O.5
  • 56
    • 2442657845 scopus 로고    scopus 로고
    • Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers
    • Roos, B. O.; Veryazov, V.; Widmark, P. O. Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers. Theor. Chem. Acc. 2004, 111, 345-351.
    • (2004) Theor. Chem. Acc. , vol.111 , pp. 345-351
    • Roos, B.O.1    Veryazov, V.2    Widmark, P.O.3
  • 58
    • 4243943295 scopus 로고    scopus 로고
    • Ernzerhof, M. Generalized Gradient Approximation Made Simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865.
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2
  • 59
    • 25744460922 scopus 로고
    • Projector augmented-wave method
    • Blochl, P. E. Projector augmented-wave method. Phys. Rev. B 1994, 50, 17953-17978.
    • (1994) Phys. Rev. B , vol.50 , pp. 17953-17978
    • Blochl, P.E.1
  • 60
    • 0011236321 scopus 로고    scopus 로고
    • From ultrasoft pseudopotentials to the projector augmented-wave method
    • Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 1999, 59, 1758-1775.
    • (1999) Phys. Rev. B , vol.59 , pp. 1758-1775
    • Kresse, G.1    Joubert, D.2
  • 61
    • 2442537377 scopus 로고    scopus 로고
    • Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    • Kresse, G.; Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54, 11169-11186.
    • (1996) Phys. Rev. B , vol.54 , pp. 11169-11186
    • Kresse, G.1    Furthmuller, J.2
  • 62
    • 0037799714 scopus 로고    scopus 로고
    • Hybrid functionals based on a screened Coulomb potential
    • Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 2003, 118, 8207-8215.
    • (2003) J. Chem. Phys. , vol.118 , pp. 8207-8215
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 63
    • 77957555115 scopus 로고    scopus 로고
    • Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds
    • Chevrier, V. L.; Ong, S. P.; Armiento, R.; Chan, M. K. Y.; Ceder, G. Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds. Phys. Rev. B 2010, 82, 075122.
    • (2010) Phys. Rev. B , vol.82 , pp. 075122
    • Chevrier, V.L.1    Ong, S.P.2    Armiento, R.3    Chan, M.K.Y.4    Ceder, G.5
  • 68
    • 79955907827 scopus 로고    scopus 로고
    • An Extension of the Hirshfeld Method to Open Shell Systems Using Fractional Occupations
    • Geldof, D.; Krishtal, A.; Blockhuys, F.; Van Alsenoy, C. An Extension of the Hirshfeld Method to Open Shell Systems Using Fractional Occupations. J. Chem. Theory Comput. 2011, 7, 1328-1335.
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 1328-1335
    • Geldof, D.1    Krishtal, A.2    Blockhuys, F.3    Van Alsenoy, C.4
  • 69
    • 9344260237 scopus 로고    scopus 로고
    • Measurements of Electron Densities in Solids: A Realspace View of Electronic Structure and Bonding in Inorganic Crystal
    • Zuo, J. M. Measurements of Electron Densities in Solids: a Realspace View of Electronic Structure and Bonding in Inorganic Crystal. Rep. Prog. Phys. 2004, 67, 2053-2103.
    • (2004) Rep. Prog. Phys. , vol.67 , pp. 2053-2103
    • Zuo, J.M.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.