메뉴 건너뛰기




Volumn 119, Issue 9, 2015, Pages 3868-3874

Unpolarized and polarized Raman spectroscopy of nylon-6 polymorphs: A quantum chemical approach

Author keywords

[No Author keywords available]

Indexed keywords

POLYAMIDES; QUANTUM CHEMISTRY; QUANTUM THEORY; RAMAN SCATTERING; RAYON; SINGLE CRYSTALS;

EID: 84924053118     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp5125266     Document Type: Article
Times cited : (32)

References (66)
  • 2
    • 0007306317 scopus 로고
    • In; Clark, R. J. H. Hester, R. R. Wiley: New York, Vol
    • Zerbi, G. In Advances in Infrared and Raman spectroscopy; Clark, R. J. H., Hester, R. R., Eds.; Wiley: New York, 1984; Vol. 11, p 301.
    • (1984) Advances in Infrared and Raman Spectroscopy , vol.11 , pp. 301
    • Zerbi, G.1
  • 5
    • 40549142449 scopus 로고    scopus 로고
    • Polarized FT-IR Study of Macroscopically Oriented Electrospun Nylon-6 Nanofibers
    • Lee, K. H.; Kim, K. W.; Pesapane, A.; Kim, H. Y.; Rabolt, J. F. Polarized FT-IR Study of Macroscopically Oriented Electrospun Nylon-6 Nanofibers Macromolecules 2008, 41, 1494-1498
    • (2008) Macromolecules , vol.41 , pp. 1494-1498
    • Lee, K.H.1    Kim, K.W.2    Pesapane, A.3    Kim, H.Y.4    Rabolt, J.F.5
  • 7
    • 33947286735 scopus 로고    scopus 로고
    • Strong Orientation of Polymer Chains and Small Photochromic Molecules in Polyamide 6 Electrospun Fibers
    • Bianco, A.; Iardino, G.; Manuelli, A.; Bertarelli, C.; Zerbi, G. Strong Orientation of Polymer Chains and Small Photochromic Molecules in Polyamide 6 Electrospun Fibers ChemPhysChem 2007, 8, 510-514
    • (2007) ChemPhysChem , vol.8 , pp. 510-514
    • Bianco, A.1    Iardino, G.2    Manuelli, A.3    Bertarelli, C.4    Zerbi, G.5
  • 8
    • 34548217652 scopus 로고    scopus 로고
    • Crystalline Morphology and Polymorphic Phase Transitions in Electrospun Nylon 6 Nanofibers
    • Liu, Y.; Qi, L.; Guan, F.; Hedin, N. E.; Zhu, L.; Fong, H. Crystalline Morphology and Polymorphic Phase Transitions in Electrospun Nylon 6 Nanofibers Macromolecules 2007, 40, 6283-6290
    • (2007) Macromolecules , vol.40 , pp. 6283-6290
    • Liu, Y.1    Qi, L.2    Guan, F.3    Hedin, N.E.4    Zhu, L.5    Fong, H.6
  • 10
    • 79952594427 scopus 로고    scopus 로고
    • Enhanced Wetting Behavior at Electrospun Polyamide Nanofiber Surfaces
    • Stachewicz, U.; Barber, A. H. Enhanced Wetting Behavior at Electrospun Polyamide Nanofiber Surfaces Langmuir 2011, 27, 3024-3029
    • (2011) Langmuir , vol.27 , pp. 3024-3029
    • Stachewicz, U.1    Barber, A.H.2
  • 11
    • 0037461402 scopus 로고    scopus 로고
    • Fourier Transform Infrared Investigation of the Deformation Behavior of Montmorillonite in Nylon-6/Nanoclay Nanocomposite
    • Loo, L. S.; Gleason, K. K. Fourier Transform Infrared Investigation of the Deformation Behavior of Montmorillonite in Nylon-6/Nanoclay Nanocomposite Macromolecules 2003, 36, 2587-2590
    • (2003) Macromolecules , vol.36 , pp. 2587-2590
    • Loo, L.S.1    Gleason, K.K.2
  • 12
    • 4544383174 scopus 로고    scopus 로고
    • An Attenuated Total Reflection FT-IR Spectroscopic Study of Polyamide 6/Clay Nanocomposite Fibers
    • Chen, G.; Shen, D.; Feng, M.; Yang, M. An Attenuated Total Reflection FT-IR Spectroscopic Study of Polyamide 6/Clay Nanocomposite Fibers Macromol. Rapid Commun. 2004, 25, 1121-1124
    • (2004) Macromol. Rapid Commun. , vol.25 , pp. 1121-1124
    • Chen, G.1    Shen, D.2    Feng, M.3    Yang, M.4
  • 13
    • 0029360840 scopus 로고
    • Drawing and Annealing of Nylon-6 Fibres: Studies of Crystal Growth, Orientation of Amorphous and Crystalline Domains and Their Influence on Properties
    • Murthy, N. S.; Bray, R. G.; Correale, S. T.; Moore, R. A. F. Drawing and Annealing of Nylon-6 Fibres: Studies of Crystal Growth, Orientation of Amorphous and Crystalline Domains and Their Influence on Properties Polymer 1995, 36, 3863-3873
    • (1995) Polymer , vol.36 , pp. 3863-3873
    • Murthy, N.S.1    Bray, R.G.2    Correale, S.T.3    Moore, R.A.F.4
  • 14
    • 0042475585 scopus 로고    scopus 로고
    • Insights into Structure and Mechanical Behavior of α and Crystal Forms of Nylon-6 at Low Strain by Infrared Studies
    • Loo, L. S.; Gleason, K. K. Insights into Structure and Mechanical Behavior of α and Crystal Forms of Nylon-6 at Low Strain by Infrared Studies Macromolecules 2003, 36, 6114-6126
    • (2003) Macromolecules , vol.36 , pp. 6114-6126
    • Loo, L.S.1    Gleason, K.K.2
  • 15
    • 0035282372 scopus 로고    scopus 로고
    • FTIR Spectroscopic Characterization of Structural Changes in Polyamide-6 Fibers during Annealing and Drawing
    • Vasanthan, N.; Salem, D. R. FTIR Spectroscopic Characterization of Structural Changes in Polyamide-6 Fibers During Annealing and Drawing J. Polym. Sci., Part B: Polym. Phys. 2001, 39, 536-547
    • (2001) J. Polym. Sci., Part B: Polym. Phys. , vol.39 , pp. 536-547
    • Vasanthan, N.1    Salem, D.R.2
  • 16
    • 65649116887 scopus 로고    scopus 로고
    • Micro-FT-IR Study of Stretching a Single Filament: Polymorphic Transition in Nylon 6
    • Na, B.; Lv, R.; Tian, N.; Xu, W.; Li, Z.; Fu, Q. Micro-FT-IR Study of Stretching a Single Filament: Polymorphic Transition in Nylon 6 J. Polym. Sci., Part B: Polym. Phys. 2009, 47, 898-902
    • (2009) J. Polym. Sci., Part B: Polym. Phys. , vol.47 , pp. 898-902
    • Na, B.1    Lv, R.2    Tian, N.3    Xu, W.4    Li, Z.5    Fu, Q.6
  • 17
    • 0242693332 scopus 로고    scopus 로고
    • Orientation and Structure Development in Polyamide 6 Fibers Upon Drawing
    • Vasanthan, N. Orientation and Structure Development in Polyamide 6 Fibers Upon Drawing J. Polym. Sci., Part B: Polym. Phys. 2003, 41, 2870-2877
    • (2003) J. Polym. Sci., Part B: Polym. Phys. , vol.41 , pp. 2870-2877
    • Vasanthan, N.1
  • 18
    • 34547447213 scopus 로고    scopus 로고
    • Strain-Induced Disorder-Order Crystalline Phase Transition in Nylon 6 and its Miscible Blends
    • Miri, V.; Persyn, O.; Lefebvre, J. M.; Segula, R.; Stroeks, A. Strain-Induced Disorder-Order Crystalline Phase Transition in Nylon 6 and its Miscible Blends Polymer 2007, 48, 5080-5087
    • (2007) Polymer , vol.48 , pp. 5080-5087
    • Miri, V.1    Persyn, O.2    Lefebvre, J.M.3    Segula, R.4    Stroeks, A.5
  • 19
    • 0000333279 scopus 로고
    • Infrared Spectra and Crystal Structures of Polyamides
    • Miyake, A. Infrared Spectra and Crystal Structures of Polyamides J. Polym. Sci. 1960, 44, 223-232
    • (1960) J. Polym. Sci. , vol.44 , pp. 223-232
    • Miyake, A.1
  • 20
    • 0000006002 scopus 로고
    • Crystallinity Studies of Polyamides by Infrared, Specific Volume and X-Ray Methods
    • Sandeman, I.; Keller, A. Crystallinity Studies of Polyamides by Infrared, Specific Volume and X-Ray Methods J. Polym. Sci. 1956, 19, 401-435
    • (1956) J. Polym. Sci. , vol.19 , pp. 401-435
    • Sandeman, I.1    Keller, A.2
  • 21
    • 0026852290 scopus 로고
    • FTIR Separation of Nylon-6 Chain Conformations: Clarification of the Mesomorphous and Crystalline Phases
    • Rotter, G.; Ishida, H. FTIR Separation of Nylon-6 Chain Conformations: Clarification of the Mesomorphous and Crystalline Phases J. Polym. Sci., Part B: Polym. Phys. 1992, 30, 489-495
    • (1992) J. Polym. Sci., Part B: Polym. Phys. , vol.30 , pp. 489-495
    • Rotter, G.1    Ishida, H.2
  • 22
    • 22744437655 scopus 로고    scopus 로고
    • Determination of Molecular Orientation of Uniaxially Stretched Polyamide Fibers by Polarized Infrared Spectroscopy: Comparison of X-Ray Diffraction and Birefringence Methods
    • Vasanthan, N. Determination of Molecular Orientation of Uniaxially Stretched Polyamide Fibers by Polarized Infrared Spectroscopy: Comparison of X-Ray Diffraction and Birefringence Methods Appl. Spectrosc. 2005, 59, 897-903
    • (2005) Appl. Spectrosc. , vol.59 , pp. 897-903
    • Vasanthan, N.1
  • 24
    • 0032203708 scopus 로고    scopus 로고
    • Investigation of Brill Transition in Nylon 6 and Nylon 6,6 by Infrared Spectroscopy
    • Vasanthan, N.; Murthy, N. S.; Bray, R. G. Investigation of Brill Transition in Nylon 6 and Nylon 6,6 by Infrared Spectroscopy Macromolecules 1998, 31, 8433-8435
    • (1998) Macromolecules , vol.31 , pp. 8433-8435
    • Vasanthan, N.1    Murthy, N.S.2    Bray, R.G.3
  • 25
    • 84864037510 scopus 로고    scopus 로고
    • Ab Initio Calculation of the Crystalline Structure and IR Spectrum of Polymers: Nylon 6 Polymorphs
    • Quarti, C.; Milani, A.; Civalleri, B.; Orlando, R.; Castiglioni, C. Ab Initio Calculation of the Crystalline Structure and IR Spectrum of Polymers: Nylon 6 Polymorphs J. Phys. Chem. B 2012, 116, 8299-8311
    • (2012) J. Phys. Chem. B , vol.116 , pp. 8299-8311
    • Quarti, C.1    Milani, A.2    Civalleri, B.3    Orlando, R.4    Castiglioni, C.5
  • 26
    • 0000952422 scopus 로고
    • The Application of Fourier-Transform Raman Spectroscopy to the Determination of Conformation in Poly(-caprolactam) Chains
    • Schmidt, P.; Hendra, P. J. The Application of Fourier-Transform Raman Spectroscopy to the Determination of Conformation in Poly(-caprolactam) Chains Spectrochim. Acta, Part A 1994, 50, 1999-2004
    • (1994) Spectrochim. Acta, Part A , vol.50 , pp. 1999-2004
    • Schmidt, P.1    Hendra, P.J.2
  • 27
    • 0035853225 scopus 로고    scopus 로고
    • Polarized Raman Measurements of Uniaxially Oriented Poly(-caprolactam)
    • Song, K.; Rabolt, J. F. Polarized Raman Measurements of Uniaxially Oriented Poly(-caprolactam) Macromolecules 2001, 34, 1650-1654
    • (2001) Macromolecules , vol.34 , pp. 1650-1654
    • Song, K.1    Rabolt, J.F.2
  • 28
    • 3343024653 scopus 로고    scopus 로고
    • Structures and Morphologies of Cast and Plastically Strained Polyamide 6 Films as Evidenced by Confocal Raman Microspectroscopy and Atomic Force Microscopy
    • Ferreiro, V.; Depecker, C.; Laureyns, J.; Coulon, G. Structures and Morphologies of Cast and Plastically Strained Polyamide 6 Films as Evidenced by Confocal Raman Microspectroscopy and Atomic Force Microscopy Polymer 2004, 45, 6013-6026
    • (2004) Polymer , vol.45 , pp. 6013-6026
    • Ferreiro, V.1    Depecker, C.2    Laureyns, J.3    Coulon, G.4
  • 29
    • 1342283668 scopus 로고    scopus 로고
    • Effect of the Electrospinning Process on Polymer Crystallization Chain Conformation in Nylon-6 and Nylon-12
    • Stephens, J. S.; Chase, D. B.; Rabolt, J. F. Effect of the Electrospinning Process on Polymer Crystallization Chain Conformation in Nylon-6 and Nylon-12 Macromolecules 2004, 37, 877-881
    • (2004) Macromolecules , vol.37 , pp. 877-881
    • Stephens, J.S.1    Chase, D.B.2    Rabolt, J.F.3
  • 30
    • 45049083251 scopus 로고    scopus 로고
    • Molecular Orientation in Individual Electrospun Nanofibers Measured Via Polarized Raman Spectroscopy
    • Bellan, L. M.; Craighead, H. G. Molecular Orientation in Individual Electrospun Nanofibers Measured Via Polarized Raman Spectroscopy Polymer 2008, 49, 3125-3129
    • (2008) Polymer , vol.49 , pp. 3125-3129
    • Bellan, L.M.1    Craighead, H.G.2
  • 31
    • 77955551260 scopus 로고    scopus 로고
    • Effect of Solvent Evaporation Rate on the Crystalline State of Electrospun Nylon 6
    • Giller, C. B.; Chase, D. B.; Rabolt, J. F.; Snively, C. M. Effect of Solvent Evaporation Rate on the Crystalline State of Electrospun Nylon 6 Polymer 2010, 51, 4225-4230
    • (2010) Polymer , vol.51 , pp. 4225-4230
    • Giller, C.B.1    Chase, D.B.2    Rabolt, J.F.3    Snively, C.M.4
  • 33
    • 0032864749 scopus 로고    scopus 로고
    • Conformational Dependence of Raman Frequencies and Intensities in Alkanes and Polyethylene
    • Koglin, E.; Meier, R. Conformational Dependence of Raman Frequencies and Intensities in Alkanes and Polyethylene Comput. Theor. Polym. Sci. 1999, 9, 327-333
    • (1999) Comput. Theor. Polym. Sci. , vol.9 , pp. 327-333
    • Koglin, E.1    Meier, R.2
  • 34
    • 0043238457 scopus 로고    scopus 로고
    • Studying the Length of Trans Conformational Sequences in Polyethylene Using Raman Spectroscopy: A Computational Study
    • Meier, R. J. Studying the Length of Trans Conformational Sequences in Polyethylene Using Raman Spectroscopy: a Computational Study Polymer 2002, 43, 517-522
    • (2002) Polymer , vol.43 , pp. 517-522
    • Meier, R.J.1
  • 35
    • 0002516458 scopus 로고    scopus 로고
    • Conformational Dependence of Vibrational Frequencies and Intensities in Alkanes and Polyethylene
    • Tarazona, A.; Koglin, E.; Coussens, B. B.; Meier, R. J. Conformational Dependence of Vibrational Frequencies and Intensities in Alkanes and Polyethylene Vib. Spectrosc. 1997, 14, 159-170
    • (1997) Vib. Spectrosc. , vol.14 , pp. 159-170
    • Tarazona, A.1    Koglin, E.2    Coussens, B.B.3    Meier, R.J.4
  • 36
    • 77954834518 scopus 로고    scopus 로고
    • Hydrogen Bonding Effects in Perfluorinated Polyamides: An Investigation Based on Infrared Spectroscopy and Density Functional Theory Calculations
    • Milani, A.; Castiglioni, C.; Di Dedda, E.; Radice, S.; Canil, G.; Di Meo, A.; Picozzi, R.; Tonelli, C. Hydrogen Bonding Effects in Perfluorinated Polyamides: An Investigation Based on Infrared Spectroscopy and Density Functional Theory Calculations Polymer 2010, 51, 2597-2610
    • (2010) Polymer , vol.51 , pp. 2597-2610
    • Milani, A.1    Castiglioni, C.2    Di Dedda, E.3    Radice, S.4    Canil, G.5    Di Meo, A.6    Picozzi, R.7    Tonelli, C.8
  • 37
    • 40849111260 scopus 로고    scopus 로고
    • Spectroscopic Studies and First-Principles Modelling of 2,2,4-trifluoro-5-trifluoromethoxy-1,3-dioxole (TTD) and TTD-TFE Copolymers (Hyflon® AD)
    • Milani, A.; Tommasini, M.; Castiglioni, C.; Zerbi, G.; Radice, S.; Canil, G.; Toniolo, P.; Triulzi, F.; Colaianna, P. Spectroscopic Studies and First-Principles Modelling of 2,2,4-trifluoro-5-trifluoromethoxy-1,3-dioxole (TTD) and TTD-TFE Copolymers (Hyflon® AD) Polymer 2008, 49, 1812-1822
    • (2008) Polymer , vol.49 , pp. 1812-1822
    • Milani, A.1    Tommasini, M.2    Castiglioni, C.3    Zerbi, G.4    Radice, S.5    Canil, G.6    Toniolo, P.7    Triulzi, F.8    Colaianna, P.9
  • 38
    • 77952490502 scopus 로고    scopus 로고
    • FT-IR Spectroscopy and DFT Calculations on Fluorinated Macromer Diols: IR Intensity and Association Properties
    • Radice, S.; Di Dedda, E.; Tonelli, C.; Della Pergola, R.; Milani, A.; Castiglioni, C. FT-IR Spectroscopy and DFT Calculations on Fluorinated Macromer Diols: IR Intensity and Association Properties J. Phys. Chem. B 2010, 114, 6332-6336
    • (2010) J. Phys. Chem. B , vol.114 , pp. 6332-6336
    • Radice, S.1    Di Dedda, E.2    Tonelli, C.3    Della Pergola, R.4    Milani, A.5    Castiglioni, C.6
  • 39
    • 84855820817 scopus 로고    scopus 로고
    • Intramolecular and Intermolecular OH···O and OH···F Interactions in Perfluoropolyethers with Polar End Groups: IR Spectroscopy and First-Principles Calculations
    • Milani, A.; Zanetti, J.; Castiglioni, C.; Di Dedda, E.; Radice, S.; Canil, G.; Tonelli, C. Intramolecular and Intermolecular OH···O and OH···F Interactions in Perfluoropolyethers with Polar End Groups: IR Spectroscopy and First-Principles Calculations Eur. Polym. J. 2012, 48, 391-403
    • (2012) Eur. Polym. J. , vol.48 , pp. 391-403
    • Milani, A.1    Zanetti, J.2    Castiglioni, C.3    Di Dedda, E.4    Radice, S.5    Canil, G.6    Tonelli, C.7
  • 41
    • 34548747420 scopus 로고    scopus 로고
    • Towards a Working Density-Functional Theory for Polymers: First-Principles Determination of the Polyethylene Crystal Structure
    • Kleis, J.; Lundqvist, B. I.; Langreth, D. C.; Schroder, E. Towards a Working Density-Functional Theory for Polymers: First-Principles Determination of the Polyethylene Crystal Structure Phys. Rev. B 2007, 76l, 100201
    • (2007) Phys. Rev. B , vol.76 , pp. 100201
    • Kleis, J.1    Lundqvist, B.I.2    Langreth, D.C.3    Schroder, E.4
  • 42
    • 33748606349 scopus 로고    scopus 로고
    • Structure and Vibrational Frequency Determination for α-Poly(vinylidene fluoride) Using Density-Functional Theory
    • Ramer, N. J.; Marrone, T.; Stiso, K. A. Structure and Vibrational Frequency Determination for α-Poly(vinylidene fluoride) Using Density-Functional Theory Polymer 2006, 47, 7160-7165
    • (2006) Polymer , vol.47 , pp. 7160-7165
    • Ramer, N.J.1    Marrone, T.2    Stiso, K.A.3
  • 43
    • 29144506278 scopus 로고    scopus 로고
    • Vibrational Frequency and LO-TO Splitting Determination for Planar-Zigzag poly(vinylidene fluoride) Using Density-Functional Theory
    • Ramer, N. J.; Raynor, C. M.; Stiso, K. A. Vibrational Frequency and LO-TO Splitting Determination for Planar-Zigzag poly(vinylidene fluoride) Using Density-Functional Theory Polymer 2006, 47, 424-428
    • (2006) Polymer , vol.47 , pp. 424-428
    • Ramer, N.J.1    Raynor, C.M.2    Stiso, K.A.3
  • 46
    • 77952411511 scopus 로고    scopus 로고
    • Ab Initio Periodic Study of the Conformational Behavior of Glycine Helical Homopeptides
    • Ferrari, A. M.; Civalleri, B.; Dovesi, R. Ab Initio Periodic Study of the Conformational Behavior of Glycine Helical Homopeptides J. Comput. Chem. 2010, 31, 1777-1784
    • (2010) J. Comput. Chem. , vol.31 , pp. 1777-1784
    • Ferrari, A.M.1    Civalleri, B.2    Dovesi, R.3
  • 48
    • 84872534894 scopus 로고    scopus 로고
    • Ab Initio Calculation of the IR Spectrum of PTFE: Helical Symmetry and Defects
    • Quarti, C.; Milani, A.; Castiglioni, C. Ab Initio Calculation of the IR Spectrum of PTFE: Helical Symmetry and Defects J. Phys. Chem. B 2013, 117, 706-718
    • (2013) J. Phys. Chem. B , vol.117 , pp. 706-718
    • Quarti, C.1    Milani, A.2    Castiglioni, C.3
  • 49
    • 84894214853 scopus 로고    scopus 로고
    • Polymorphism of Poly(butylene terephthalate) Investigated by Means of Periodic Density Functional Theory Calculations
    • Milani, A.; Galimberti, D. Polymorphism of Poly(butylene terephthalate) Investigated by Means of Periodic Density Functional Theory Calculations Macromolecules 2014, 47, 1046-1052
    • (2014) Macromolecules , vol.47 , pp. 1046-1052
    • Milani, A.1    Galimberti, D.2
  • 50
    • 84905960973 scopus 로고    scopus 로고
    • A Revisitation of the Polymorphism of Poly(butylene-2,6-naphthalate) from Periodic First-Principles Calculations
    • Milani, A. A Revisitation of the Polymorphism of Poly(butylene-2,6-naphthalate) from Periodic First-Principles Calculations Polymer 2014, 55, 3729-3735
    • (2014) Polymer , vol.55 , pp. 3729-3735
    • Milani, A.1
  • 51
    • 84894539858 scopus 로고    scopus 로고
    • Crystal Structure and Vibrational Spectra of Poly(trimethylene terephthalate) from Periodic Density Functional Theory Calculations
    • Galimberti, D.; Milani, A. Crystal Structure and Vibrational Spectra of Poly(trimethylene terephthalate) from Periodic Density Functional Theory Calculations J. Phys. Chem. B 2014, 118, 1954-1961
    • (2014) J. Phys. Chem. B , vol.118 , pp. 1954-1961
    • Galimberti, D.1    Milani, A.2
  • 54
    • 84903362578 scopus 로고    scopus 로고
    • Ab Initio Analytical Raman Intensities for Periodic Systems through a Coupled Perturbed Hartree-Fock/Kohn-Sham Method in an Atomic Orbital Basis. I. Theory
    • Maschio, L.; Kirtman, B.; Rérat, M.; Orlando, R.; Dovesi, R. Ab Initio Analytical Raman Intensities for Periodic Systems through a Coupled Perturbed Hartree-Fock/Kohn-Sham Method in an Atomic Orbital Basis. I. Theory J. Chem. Phys. 2013, 132, 164101
    • (2013) J. Chem. Phys. , vol.132 , pp. 164101
    • Maschio, L.1    Kirtman, B.2    Rérat, M.3    Orlando, R.4    Dovesi, R.5
  • 55
    • 84903362578 scopus 로고    scopus 로고
    • Ab Initio Analytical Raman Intensities for Periodic Systems through a Coupled Perturbed Hartree-Fock/Kohn-Sham Method in an Atomic Orbital Basis. II. Validation and Comparison with Experiments
    • Maschio, L.; Kirtman, B.; Rérat, M.; Orlando, R.; Dovesi, R. Ab Initio Analytical Raman Intensities for Periodic Systems through a Coupled Perturbed Hartree-Fock/Kohn-Sham Method in an Atomic Orbital Basis. II. Validation and Comparison with Experiments J. Chem. Phys. 2013, 132, 164102
    • (2013) J. Chem. Phys. , vol.132 , pp. 164102
    • Maschio, L.1    Kirtman, B.2    Rérat, M.3    Orlando, R.4    Dovesi, R.5
  • 56
    • 0000189651 scopus 로고
    • Density-Functional Thermochemistry. III. The Role of Exact Exchange
    • Becke, A. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.1
  • 57
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
    • Lee, C.; Yang, W.; Parr, R. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37, 785-789
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.3
  • 58
    • 41649087990 scopus 로고    scopus 로고
    • B3LYP Augmented with an Empirical Dispersion Term (B3LYP-D) as Applied to Molecular Crystals
    • Civalleri, B.; Zicovich-Wilson, C. M.; Valenzano, L.; Ugliengo, P. B3LYP Augmented with an Empirical Dispersion Term (B3LYP-D) as Applied to Molecular Crystals CrystEngComm 2008, 10, 405-410
    • (2008) CrystEngComm , vol.10 , pp. 405-410
    • Civalleri, B.1    Zicovich-Wilson, C.M.2    Valenzano, L.3    Ugliengo, P.4
  • 59
    • 4043164887 scopus 로고    scopus 로고
    • Accurate Description of van der Waals Complexes by Density Functional Theory Including Empirical Corrections
    • Grimme, S. Accurate Description of van der Waals Complexes by Density Functional Theory Including Empirical Corrections J. Comput. Chem. 2004, 25, 1463-1473
    • (2004) J. Comput. Chem. , vol.25 , pp. 1463-1473
    • Grimme, S.1
  • 60
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type Density Functional Constructed with a Long-Range Dispersion Correction
    • Grimme, S. Semiempirical GGA-type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
    • (2006) J. Comput. Chem. , vol.27 , pp. 1787-1799
    • Grimme, S.1
  • 61
    • 61349180195 scopus 로고    scopus 로고
    • Accurate Molecular Van der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
    • Tkatchenko, A.; Scheffler, M. Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Phys. Rev. Lett. 2009, 102, 073005
    • (2009) Phys. Rev. Lett. , vol.102 , pp. 073005
    • Tkatchenko, A.1    Scheffler, M.2
  • 62
    • 84897821292 scopus 로고    scopus 로고
    • Long-range correlation energy calculated from coupled atomic response functions
    • Ambrosetti, A.; Alfe, D.; DiStasio, R. A.; Tkatchenko, A. Long-range correlation energy calculated from coupled atomic response functions J. Chem. Phys. 2014, 140, 18A508
    • (2014) J. Chem. Phys. , vol.140 , pp. 18A508
    • Ambrosetti, A.1    Alfe, D.2    Distasio, R.A.3    Tkatchenko, A.4
  • 63
    • 84897585985 scopus 로고    scopus 로고
    • Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
    • Ambrosetti, A.; Reilly, A. M.; DiStasio, R. A.; Tkatchenko, A. Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems J. Phys. Chem. Lett. 2014, 5, 849-855
    • (2014) J. Phys. Chem. Lett. , vol.5 , pp. 849-855
    • Ambrosetti, A.1    Reilly, A.M.2    Distasio, R.A.3    Tkatchenko, A.4
  • 64
    • 0004288043 scopus 로고    scopus 로고
    • John Wiley & Sons, LTD: Chichester, U.K
    • Long, D. A. The Raman Effect; John Wiley & Sons, LTD: Chichester, U.K., 2002.
    • (2002) The Raman Effect
    • Long, D.A.1
  • 66
    • 36649020243 scopus 로고    scopus 로고
    • An Evaluation of Harmonic Vibrational Frequency Scale Factors
    • Merrick, J. P.; Moran, D.; Radom, L. An Evaluation of Harmonic Vibrational Frequency Scale Factors J. Phys. Chem. A 2007, 111, 11683-11700
    • (2007) J. Phys. Chem. A , vol.111 , pp. 11683-11700
    • Merrick, J.P.1    Moran, D.2    Radom, L.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.