-
1
-
-
0001587461
-
The study of molecular spectroscopy by ab initio methods
-
Bauschlicher, C. W.; Langhoff, S. R., Jr. The study of molecular spectroscopy by ab initio methods. Chem. Rev. 1991, 91, 701-718.
-
(1991)
Chem. Rev
, vol.91
, pp. 701-718
-
-
Bauschlicher, C.W.1
Langhoff Jr., S.R.2
-
2
-
-
61949260590
-
Perspectives in calculations on excited state in molecular systems
-
Olivucci, M, and Michl, J, Eds, Elsevier, Amsterdam
-
Rous, B. O. Perspectives in calculations on excited state in molecular systems. In Olivucci, M., and Michl, J., Eds., Computational Photochemistry, Elsevier, Amsterdam, 2005.
-
(2005)
Computational Photochemistry
-
-
Rous, B.O.1
-
3
-
-
84885151713
-
The beginnings of coupled-cluster theory: An eyewitness account
-
Dykstra, C. E, Eds, Elsevier: Amsterdam
-
Paldus, J. The beginnings of coupled-cluster theory: an eyewitness account. In Theory and Applications of Computational Chemistry: The First Forty Years; Dykstra, C. E., Eds.; Elsevier: Amsterdam, 2005, pp 115-147.
-
(2005)
Theory and Applications of Computational Chemistry: The First Forty Years
, pp. 115-147
-
-
Paldus, J.1
-
4
-
-
33748338364
-
Coupled cluster theory with emphasis on selected new developments
-
Christiansen, O. Coupled cluster theory with emphasis on selected new developments. Theor. Chem. Acc. 2006, 116, 106-123.
-
(2006)
Theor. Chem. Acc
, vol.116
, pp. 106-123
-
-
Christiansen, O.1
-
5
-
-
39349108218
-
Double-hybrid density functional theory for excited electronic states of molecules
-
(a) Grimme, S.; Neese, F. Double-hybrid density functional theory for excited electronic states of molecules. J. Chem. Phys. 2007, 127, 154116.
-
(2007)
J. Chem. Phys
, vol.127
, pp. 154116
-
-
Grimme, S.1
Neese, F.2
-
6
-
-
34547538177
-
Density functional study of EPR parameters and spin-density distribution of azurin and other blue copper proteins
-
(b) Remenyi, C.; Reviakine, R.; Kaupp, M. Density functional study of EPR parameters and spin-density distribution of azurin and other blue copper proteins. J. Phys. Chem. B 2007, 111, 8290-8304.
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 8290-8304
-
-
Remenyi, C.1
Reviakine, R.2
Kaupp, M.3
-
7
-
-
84962432238
-
Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches
-
(c) Aidas, K.; Møgelhøj, A.; Kjær, H.; Nielsen, C. B.; Mikkelsen, K.; Ruud, K.; Christiansen, O.; Kongsted, J. Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches. J. Phys. Chem. A 2007, 111, 4199-4210.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 4199-4210
-
-
Aidas, K.1
Møgelhøj, A.2
Kjær, H.3
Nielsen, C.B.4
Mikkelsen, K.5
Ruud, K.6
Christiansen, O.7
Kongsted, J.8
-
8
-
-
34248202049
-
Development of a sum-over-states density functional theory for both electric and magnetic static response properties
-
(d) Autschbach, J.; Seth, M.; Ziegler, T. Development of a sum-over-states density functional theory for both electric and magnetic static response properties. J. Chem. Phys. 2007, 126, 174103.
-
(2007)
J. Chem. Phys
, vol.126
, pp. 174103
-
-
Autschbach, J.1
Seth, M.2
Ziegler, T.3
-
9
-
-
22944477761
-
Anharmonic vibrational properties by a fully automated second order perturbative approach
-
(a) Barone, V. Anharmonic vibrational properties by a fully automated second order perturbative approach. J. Chem. Phys. 2005, 122, 014108.
-
(2005)
J. Chem. Phys
, vol.122
, pp. 014108
-
-
Barone, V.1
-
10
-
-
33748279880
-
Vibrational analysis beyond the harmonic regime from ab-initio molecular dynamics
-
(b) Rega, N. Vibrational analysis beyond the harmonic regime from ab-initio molecular dynamics. Theor. Chem. Acc. 2006, 116, 347-354.
-
(2006)
Theor. Chem. Acc
, vol.116
, pp. 347-354
-
-
Rega, N.1
-
11
-
-
84962396682
-
Theoretical modeling of spectroscopic properties of molecules in solution: Toward an effective dynamical discrete/continuum approach
-
Brancato, G.; Barone, V.; Rega, N. Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach. Theor. Chem. Acc. 2007, 117, 1001-1015.
-
(2007)
Theor. Chem. Acc
, vol.117
, pp. 1001-1015
-
-
Brancato, G.1
Barone, V.2
Rega, N.3
-
12
-
-
84962428776
-
A QM/MM/MF molecular dynamics study of acrolein in aqueous solution: Analysis of H-bonding and bulk effects on spectroscopic properties
-
Brancato, G.; Rega, N.; Barone, V. A QM/MM/MF molecular dynamics study of acrolein in aqueous solution: analysis of H-bonding and bulk effects on spectroscopic properties. J. Chem. Phys. 2006, 125, 164515.
-
(2006)
J. Chem. Phys
, vol.125
, pp. 164515
-
-
Brancato, G.1
Rega, N.2
Barone, V.3
-
13
-
-
33845573545
-
Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water
-
Santoro, F.; Barone, V.; Gustavsson, T.; Improta, R. Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water. J. Am. Chem. Soc. 2006, 128, 16312-16322.
-
(2006)
J. Am. Chem. Soc
, vol.128
, pp. 16312-16322
-
-
Santoro, F.1
Barone, V.2
Gustavsson, T.3
Improta, R.4
-
14
-
-
33846403719
-
Ab-initio computation of absorption spectra of large molecules in solution
-
Improta, R.; Barone, V.; Santoro, F. Ab-initio computation of absorption spectra of large molecules in solution. Angew. Chem., Int. Ed. 2007, 46, 405-408.
-
(2007)
Angew. Chem., Int. Ed
, vol.46
, pp. 405-408
-
-
Improta, R.1
Barone, V.2
Santoro, F.3
-
15
-
-
33847615576
-
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
-
No. 084509
-
(a) Santoro, F.; Improta, R.; Lami, A.; Bloino, J.; Barone, V. Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution. J. Chem. Phys. 2007, 126, No, 084509;
-
(2007)
J. Chem. Phys
, vol.126
-
-
Santoro, F.1
Improta, R.2
Lami, A.3
Bloino, J.4
Barone, V.5
-
16
-
-
45749139018
-
-
J. Chem. Phys. 2007, 126, No. 169903 (Erratum).
-
(b) J. Chem. Phys. 2007, 126, No. 169903 (Erratum).
-
-
-
-
17
-
-
34547141382
-
Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations
-
Santoro, F.; Barone, V.; Improta, R. Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations. Proc. Nat. Acad. Sci. U.S.A. 2007, 104, 9931-9936.
-
(2007)
Proc. Nat. Acad. Sci. U.S.A
, vol.104
, pp. 9931-9936
-
-
Santoro, F.1
Barone, V.2
Improta, R.3
-
18
-
-
12344331148
-
Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory
-
Benzi, C.; Crescenzi, O.; Pavone, M.; Barone, V. Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory. Magn. Reson. Chem. 2004, 42, S57-S67.
-
(2004)
Magn. Reson. Chem
, vol.42
-
-
Benzi, C.1
Crescenzi, O.2
Pavone, M.3
Barone, V.4
-
19
-
-
0001954040
-
Density functional approach to the structures and EPR parameters of open-shell systems. The case of fluorovinyl radicals
-
Barone, V.; Adamo, C.; Russo, N. Density functional approach to the structures and EPR parameters of open-shell systems. The case of fluorovinyl radicals. Chem. Phys. Lett. 1993, 212, 5-11.
-
(1993)
Chem. Phys. Lett
, vol.212
, pp. 5-11
-
-
Barone, V.1
Adamo, C.2
Russo, N.3
-
20
-
-
0032481638
-
Structures and spectroscopic characteristics of 5,6-dihydro-6-thymyl and 5,6-dihydro-5-thymyl radicals by an integrated quantum mechanical approach including electronic, vibrational, and solvent effects
-
Jolibois, F.; Cadet, J.; Grand, A.; Subra, R.; Rega, N.; Barone, V. Structures and spectroscopic characteristics of 5,6-dihydro-6-thymyl and 5,6-dihydro-5-thymyl radicals by an integrated quantum mechanical approach including electronic, vibrational, and solvent effects. J. Am. Chem. Soc. 1998, 120, 1864-1871.
-
(1998)
J. Am. Chem. Soc
, vol.120
, pp. 1864-1871
-
-
Jolibois, F.1
Cadet, J.2
Grand, A.3
Subra, R.4
Rega, N.5
Barone, V.6
-
21
-
-
84961974232
-
Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
-
Langella, E.; Improta, R.; Barone, V. Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model. J. Am. Chem. Soc. 2002, 124, 11531-11540.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 11531-11540
-
-
Langella, E.1
Improta, R.2
Barone, V.3
-
22
-
-
1842506971
-
Interplay of electronic, environmental, and vibrational effects in determining the magnetic properties of organic free radicals
-
Improta, R.; Barone, V. Interplay of electronic, environmental, and vibrational effects in determining the magnetic properties of organic free radicals. Chem. Rev. 2004, 104, 1231-1253.
-
(2004)
Chem. Rev
, vol.104
, pp. 1231-1253
-
-
Improta, R.1
Barone, V.2
-
23
-
-
84962383032
-
Interplay of stereo-electronic and enviromental effects in tuning the structural and magnetic properties of a prototypical spin probe: Further insights from a first principle dynamical approach
-
(a) Pavone, M.; Cimino, P.; De Angelis, F.; Barone, V. Interplay of stereo-electronic and enviromental effects in tuning the structural and magnetic properties of a prototypical spin probe: Further insights from a first principle dynamical approach. J. Am. Chem. Soc. 2006, 128, 4338-4347.
-
(2006)
J. Am. Chem. Soc
, vol.128
, pp. 4338-4347
-
-
Pavone, M.1
Cimino, P.2
De Angelis, F.3
Barone, V.4
-
24
-
-
37049038446
-
Unraveling the role of stereo-electronic, dynamical, and environmental effects in tuning the structure and magnetic properties of glycine radical in aqueous solution at different pH values
-
Brancato, G.; Rega, N.; Barone, V. Unraveling the role of stereo-electronic, dynamical, and environmental effects in tuning the structure and magnetic properties of glycine radical in aqueous solution at different pH values. J. Am. Chem. Soc. 2007, 129, 15380-15390.
-
(2007)
J. Am. Chem. Soc
, vol.129
, pp. 15380-15390
-
-
Brancato, G.1
Rega, N.2
Barone, V.3
-
25
-
-
33750593646
-
Integrated computational approaches to modeling of ESR observables
-
Barone, V.; Polimeno, A. Integrated computational approaches to modeling of ESR observables. Phys. Chem. Chem. Phys. 2006, 8, 4609-4629.
-
(2006)
Phys. Chem. Chem. Phys
, vol.8
, pp. 4609-4629
-
-
Barone, V.1
Polimeno, A.2
-
26
-
-
34548756191
-
10-helices through an integrated spin labelling and computational approach
-
10-helices through an integrated spin labelling and computational approach. J. Am. Chem. Soc. 2007, 129, 11248-11258.
-
(2007)
J. Am. Chem. Soc
, vol.129
, pp. 11248-11258
-
-
Carlotto, S.1
Cimino, P.2
Zerbetto, M.3
Franco, L.4
Corvaja, C.5
Crisma, M.6
Formaggio, F.7
Toniolo, C.8
Polimeno, A.9
Barone, V.10
-
27
-
-
0000089238
-
Linear scaling density functional calculations with gaussian orbitals
-
Scuseria, G. E. Linear scaling density functional calculations with gaussian orbitals. J. Phys. Chem. A 1999, 103, 4782-4790.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 4782-4790
-
-
Scuseria, G.E.1
-
28
-
-
84961980477
-
Quantum mechanical continuum solvation models
-
Tomasi, J.; Mennucci, B.; Cammi, R. Quantum mechanical continuum solvation models. Chem. Rev. 2005, 105, 2999-3094.
-
(2005)
Chem. Rev
, vol.105
, pp. 2999-3094
-
-
Tomasi, J.1
Mennucci, B.2
Cammi, R.3
-
29
-
-
24144452523
-
Time-dependent density functional theory: Past, present, and future
-
Burke, K.; Werschnik, K. J.; Gross, E. K. U. Time-dependent density functional theory: past, present, and future. J. Chem. Phys. 2005, 123, 062206.
-
(2005)
J. Chem. Phys
, vol.123
, pp. 062206
-
-
Burke, K.1
Werschnik, K.J.2
Gross, E.K.U.3
-
30
-
-
0032533083
-
An efficient implementation of time-dependent-density-functional theory for the calculation of excitation energies of large molecules
-
Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. An efficient implementation of time-dependent-density-functional theory for the calculation of excitation energies of large molecules. J. Chem. Phys. 1998, 109, 8218-8224.
-
(1998)
J. Chem. Phys
, vol.109
, pp. 8218-8224
-
-
Stratmann, R.E.1
Scuseria, G.E.2
Frisch, M.J.3
-
31
-
-
0000284436
-
Assessment of the Perdew-Burke- Ernzerhof exchange-correlation functional
-
(a) Ernzerhof, M.; Scuseria, G. E. Assessment of the Perdew-Burke- Ernzerhof exchange-correlation functional. J. Chem. Phys. 1999, 110, 5029-5036.
-
(1999)
J. Chem. Phys
, vol.110
, pp. 5029-5036
-
-
Ernzerhof, M.1
Scuseria, G.E.2
-
32
-
-
0001475454
-
Toward reliable density functionals without adjustable parameters: The PBEO model
-
(b) Adamo, C.; Barone, V. Toward reliable density functionals without adjustable parameters: the PBEO model. J. Chem. Phys. 1999, 110, 6158-6170.
-
(1999)
J. Chem. Phys
, vol.110
, pp. 6158-6170
-
-
Adamo, C.1
Barone, V.2
-
33
-
-
0000246747
-
Geometric derivatives of excitation energies using SCF and DFT
-
Caillie, C. V.; Amos, R. D. Geometric derivatives of excitation energies using SCF and DFT. Chem. Phys. Lett. 1999, 308, 249-255.
-
(1999)
Chem. Phys. Lett
, vol.308
, pp. 249-255
-
-
Caillie, C.V.1
Amos, R.D.2
-
34
-
-
34547647945
-
Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model
-
Scalmani, G.; Frisch, M. J.; Mennucci, B.; Tomasi, J.; Cammi, R.; Barone, V. Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model. J. Chem. Phys. 2006, 124, 094107.
-
(2006)
J. Chem. Phys
, vol.124
, pp. 094107
-
-
Scalmani, G.1
Frisch, M.J.2
Mennucci, B.3
Tomasi, J.4
Cammi, R.5
Barone, V.6
-
36
-
-
84962426273
-
Time-dependent density functional theory for molecules in liquid solutions
-
Cossi, M.; Barone, V. Time-dependent density functional theory for molecules in liquid solutions. J. Chem. Phys. 2001, 115, 4708-4717.
-
(2001)
J. Chem. Phys
, vol.115
, pp. 4708-4717
-
-
Cossi, M.1
Barone, V.2
-
37
-
-
84961986752
-
New developments in the polarisable continuum model for quantum mechanical and classical calculations on molecules in solution
-
Cossi, M.; Scalmani, G.; Rega, N.; Barone, V. New developments in the polarisable continuum model for quantum mechanical and classical calculations on molecules in solution. J. Chem. Phys. 2002, 117, 43-54.
-
(2002)
J. Chem. Phys
, vol.117
, pp. 43-54
-
-
Cossi, M.1
Scalmani, G.2
Rega, N.3
Barone, V.4
-
38
-
-
4243606192
-
Unified approach for molecular dynamics and density functional theory
-
Car, R.; Parrinello, M. Unified approach for molecular dynamics and density functional theory. Phys. Rev. Lett. 1985, 55, 2471-2474.
-
(1985)
Phys. Rev. Lett
, vol.55
, pp. 2471-2474
-
-
Car, R.1
Parrinello, M.2
-
39
-
-
0035827207
-
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals
-
Schlegel, H. B.; Millam, J. M.; Iyengar, S. S.; Voth, G. A.; Daniels, A. D.; Scuseria, G. E.; Frisch, M. J. Ab initio molecular dynamics: propagating the density matrix with Gaussian orbitals. J. Chem. Phys. 2001, 114, 9758-9763.
-
(2001)
J. Chem. Phys
, vol.114
, pp. 9758-9763
-
-
Schlegel, H.B.1
Millam, J.M.2
Iyengar, S.S.3
Voth, G.A.4
Daniels, A.D.5
Scuseria, G.E.6
Frisch, M.J.7
-
40
-
-
1842686803
-
Hybrid ab-initio/empirical molecular dynamics: Combining the ONIOM scheme with the atom-centered density matrix propagation (ADMP) approach
-
Rega, N.; Iyengar, S. S.; Voth, G. A.; Schlegel, H. B.; Vreven, T.; Frisch, M. J. Hybrid ab-initio/empirical molecular dynamics: combining the ONIOM scheme with the atom-centered density matrix propagation (ADMP) approach. J. Phys. Chem. B 2004, 108, 4210-4220.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 4210-4220
-
-
Rega, N.1
Iyengar, S.S.2
Voth, G.A.3
Schlegel, H.B.4
Vreven, T.5
Frisch, M.J.6
-
42
-
-
0035819028
-
Ab-initio calculation of amide carbonyl stretch vibrational frequencies in solution with modified basis sets. 1. N-Methyl acetamide
-
Kubelka, J.; Keiderling, T. A. Ab-initio calculation of amide carbonyl stretch vibrational frequencies in solution with modified basis sets. 1. N-Methyl acetamide. J. Phys. Chem. A 2001, 105, 10922-10928.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 10922-10928
-
-
Kubelka, J.1
Keiderling, T.A.2
-
43
-
-
34548058138
-
A rigorous and accurate method for computing fluorescence energies in solution by means of State-Specific PCM TD-DF calculations
-
Improta, R.; Scalmani, G.; Frisch, M.; Barone, V. A rigorous and accurate method for computing fluorescence energies in solution by means of State-Specific PCM TD-DF calculations. J. Chem. Phys. 2007, 127, 074504.
-
(2007)
J. Chem. Phys
, vol.127
, pp. 074504
-
-
Improta, R.1
Scalmani, G.2
Frisch, M.3
Barone, V.4
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