-
1
-
-
36649028615
-
Peptide Solvation and H-Bonds
-
Im, W.; Chen, J.; Brooks, C. Peptide Solvation and H-Bonds Adv. Protein Chem. 2006, 72, 173
-
(2006)
Adv. Protein Chem.
, vol.72
, pp. 173
-
-
Im, W.1
Chen, J.2
Brooks, C.3
-
2
-
-
0034994293
-
The interrelationships of side-chain and main-chain conformations in proteins
-
DOI 10.1016/S0079-6107(01)00005-0, PII S0079610701000050
-
Chakrabarti, P.; Pal, D. The Interrelationships of Side-Chain and Main-Chain Conformations in Proteins Prog. Biophys. Mol. Biol. 2001, 76, 1-102 (Pubitemid 32523898)
-
(2001)
Progress in Biophysics and Molecular Biology
, vol.76
, Issue.1-2
, pp. 1-102
-
-
Chakrabarti, P.1
Pal, D.2
-
3
-
-
67849111786
-
Spectroscopy of Deprotonated Amino Acids
-
Oomens, J.; Steill, J. D.; Redlich, B.; Gas-Phase, I. R. Spectroscopy of Deprotonated Amino Acids J. Am. Chem. Soc. 2009, 131, 4310-4319
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 4310-4319
-
-
Oomens, J.1
Steill, J.D.2
Redlich, B.3
Gas-Phase, I.R.4
-
4
-
-
70449584541
-
Nucleic Acid Bases in the Gas Phase
-
Caminati, W. Nucleic Acid Bases in the Gas Phase Angew. Chem., Int. Ed. 2009, 48, 9030-9033
-
(2009)
Angew. Chem., Int. Ed.
, vol.48
, pp. 9030-9033
-
-
Caminati, W.1
-
6
-
-
77149155332
-
Conformational Equilibrium in Glycine: Experimental Jet-Cooled Raman Spectrum
-
Balabin, R. M. Conformational Equilibrium in Glycine: Experimental Jet-Cooled Raman Spectrum J. Phys. Chem. Lett. 2010, 1, 20-23
-
(2010)
J. Phys. Chem. Lett.
, vol.1
, pp. 20-23
-
-
Balabin, R.M.1
-
7
-
-
79960071667
-
The Singular Gas-Phase Structure of 1-Aminocyclopropanecarboxylic Acid (Ac3c)
-
Jiménez, A. I.; Vaquero, V.; Cabezas, C.; López, J. C.; Cativiela, C.; Alonso, J. L. The Singular Gas-Phase Structure of 1-Aminocyclopropanecarboxylic Acid (Ac3c) J. Am. Chem. Soc. 2011, 133, 10621-10628
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 10621-10628
-
-
Jiménez, A.I.1
Vaquero, V.2
Cabezas, C.3
López, J.C.4
Cativiela, C.5
Alonso, J.L.6
-
8
-
-
84861691269
-
The Conformational Locking of Asparagine
-
Cabezas, C.; Varela, M.; Peña, I.; Mata, S.; López, J. C.; Alonso, J. L. The Conformational Locking of Asparagine Chem. Commun. 2012, 48, 5934-5936
-
(2012)
Chem. Commun.
, vol.48
, pp. 5934-5936
-
-
Cabezas, C.1
Varela, M.2
Peña, I.3
Mata, S.4
López, J.C.5
Alonso, J.L.6
-
9
-
-
84856432894
-
Preferred Conformers of Proteinogenic Glutamic Acid
-
Peña, M. I.; Sanz, M. E.; López, J. C.; Alonso, J. L. Preferred Conformers of Proteinogenic Glutamic Acid J. Am. Chem. Soc. 2012, 134, 2305-2312
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 2305-2312
-
-
Peña, M.I.1
Sanz, M.E.2
López, J.C.3
Alonso, J.L.4
-
10
-
-
4744345826
-
Molecular Structure of Proline
-
Allen, W. D.; Czinki, E.; Császár, A. G. Molecular Structure of Proline Chem.-Eur. J. 2004, 10, 4512-4517
-
(2004)
Chem. - Eur. J.
, vol.10
, pp. 4512-4517
-
-
Allen, W.D.1
Czinki, E.2
Császár, A.G.3
-
12
-
-
84881086957
-
The Performance of Composite Schemes and Hybrid CC/DFT Model in Predicting Structure, Thermodynamic and Spectroscopic Parameters: The Challenge of the Conformational Equilibrium in Glycine
-
Barone, V.; Biczysko, M.; Bloino, J.; Puzzarini, C. The Performance of Composite Schemes and Hybrid CC/DFT Model in Predicting Structure, Thermodynamic and Spectroscopic Parameters: The Challenge of the Conformational Equilibrium in Glycine Phys. Chem. Chem. Phys. 2013, 15, 10094-10111
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 10094-10111
-
-
Barone, V.1
Biczysko, M.2
Bloino, J.3
Puzzarini, C.4
-
14
-
-
69949173277
-
Extensive Conformational Searches of 13 Representative Dipeptides and an Efficient Method for Dipeptide Structure Determinations Based on Amino Acid Conformers
-
Yu, W.; Xu, X.; Li, H.; Pang, R.; Fang, K.; Lin, Z. Extensive Conformational Searches of 13 Representative Dipeptides and an Efficient Method for Dipeptide Structure Determinations Based on Amino Acid Conformers J. Comput. Chem. 2009, 30, 2105-2121
-
(2009)
J. Comput. Chem.
, vol.30
, pp. 2105-2121
-
-
Yu, W.1
Xu, X.2
Li, H.3
Pang, R.4
Fang, K.5
Lin, Z.6
-
15
-
-
84873042865
-
5 Conformers
-
5 Conformers Phys. Chem. Chem. Phys. 2013, 15, 2580-2585
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 2580-2585
-
-
Cabezas, C.1
Varela, M.2
Cortijo, V.3
Jiménez, A.I.4
Peña, I.5
Daly, A.M.6
López, J.C.7
Cativiela, C.8
-
16
-
-
0037439708
-
Experimental Studies of Peptide Bonds: Identification of the C 7 eq Conformation of the Alanine Dipeptide Analog N -Acetyl-alanine N ′-Methylamide from Torsion-Rotation Interactions
-
Lavrich, R. J.; Plusquellic, D. F.; Suenram, R. D.; Fraser, G. T.; Walker, A. R. H.; Tubergen, M. J. Experimental Studies of Peptide Bonds: Identification of the C 7 eq Conformation of the Alanine Dipeptide Analog N -Acetyl-alanine N ′-Methylamide from Torsion-Rotation Interactions J. Chem. Phys. 2003, 118, 1253-1265
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 1253-1265
-
-
Lavrich, R.J.1
Plusquellic, D.F.2
Suenram, R.D.3
Fraser, G.T.4
Walker, A.R.H.5
Tubergen, M.J.6
-
17
-
-
84881174321
-
Probing the γ-Turn in a Short Proline Dipeptide Chain
-
Cabezas, C.; Varela, M.; Alonso, J. L. Probing the γ-Turn in a Short Proline Dipeptide Chain Chem. Phys. Chem. 2013, 14, 2539-2543
-
(2013)
Chem. Phys. Chem.
, vol.14
, pp. 2539-2543
-
-
Cabezas, C.1
Varela, M.2
Alonso, J.L.3
-
18
-
-
0000390128
-
Glycine residues provide flexibility for enzyme active sites
-
DOI 10.1074/jbc.272.6.3190
-
Yan, B.; Sun, Y. Glycine Residues Provide Flexibility for Enzyme Active Sites J. Biol. Chem. 1997, 272, 3190-3194 (Pubitemid 27066807)
-
(1997)
Journal of Biological Chemistry
, vol.272
, Issue.6
, pp. 3190-3194
-
-
Yan, B.X.1
Sun Qing, Y.2
-
19
-
-
19944413670
-
Glycine-Rich Proteins - A Class of Novel Proteins
-
Mousavi, A.; Hotta, Y. Glycine-Rich Proteins-A Class of Novel Proteins Appl. Biochem. Biotechnol. 2005, 120, 169-174
-
(2005)
Appl. Biochem. Biotechnol.
, vol.120
, pp. 169-174
-
-
Mousavi, A.1
Hotta, Y.2
-
20
-
-
84872071307
-
Glycine Conformers: A Never-Ending Story?
-
Barone, V.; Biczysko, M.; Bloino, J.; Puzzarini, C. Glycine Conformers: A Never-Ending Story? Phys. Chem. Chem. Phys. 2013, 15, 1358-1363
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 1358-1363
-
-
Barone, V.1
Biczysko, M.2
Bloino, J.3
Puzzarini, C.4
-
21
-
-
84874888544
-
Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic and Spectroscopic Computations: Theory Complements Experiment
-
Barone, V.; Biczysko, M.; Bloino, J.; Puzzarini, C. Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic and Spectroscopic Computations: Theory Complements Experiment J. Chem. Theory Comput. 2013, 9, 1533-1547
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 1533-1547
-
-
Barone, V.1
Biczysko, M.2
Bloino, J.3
Puzzarini, C.4
-
22
-
-
84855530272
-
Extending the Molecular Size in Accurate Quantum-Chemical Calculations: The Equilibrium Structure and Spectroscopic Properties of Uracil
-
Puzzarini, C.; Barone, V. Extending the Molecular Size in Accurate Quantum-Chemical Calculations: The Equilibrium Structure and Spectroscopic Properties of Uracil Phys. Chem. Chem. Phys. 2011, 13, 7189-7197
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 7189-7197
-
-
Puzzarini, C.1
Barone, V.2
-
23
-
-
84884340075
-
Accurate Molecular Structure and Spectroscopic Properties of Nucleobases: A Combined Computational-Microwave Investigation of 2-thiouracil as a Case Study
-
Puzzarini, C.; Biczysko, M.; Barone, V.; Peña, I.; Cabezas, C.; Alonso, J. L. Accurate Molecular Structure and Spectroscopic Properties of Nucleobases: A Combined Computational-Microwave Investigation of 2-thiouracil as a Case Study Phys. Chem. Chem. Phys. 2013, 15, 16965-16975
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 16965-16975
-
-
Puzzarini, C.1
Biczysko, M.2
Barone, V.3
Peña, I.4
Cabezas, C.5
Alonso, J.L.6
-
24
-
-
0000189651
-
Density-Functional Thermochemistry. III. The Role of Exact Exchange
-
Becke, D. 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, D.1
-
25
-
-
84893825475
-
-
Double and triple-ζ basis sets of SNS and N07 families, are available for download (); visit (accessed February 1, 2013).
-
Double and triple-ζ basis sets of SNS and N07 families, are available for download (2012); visit http://dreamslab.sns.it (accessed February 1, 2013).
-
(2012)
-
-
-
26
-
-
0001781108
-
Molecular Structure Study of Dipeptides Isolated in an Argon Matrix by Infrared Spectroscopy
-
Grenie, Y.; Avigon, M.; Garrigou-Lagrange, C. Molecular Structure Study of Dipeptides Isolated in an Argon Matrix by Infrared Spectroscopy J. Mol. Struct. 1975, 24, 293-307
-
(1975)
J. Mol. Struct.
, vol.24
, pp. 293-307
-
-
Grenie, Y.1
Avigon, M.2
Garrigou-Lagrange, C.3
-
28
-
-
0027996432
-
A quantum mechanical investigation of the conformational energetics of the alanine and glycine dipeptides in the gas phase and in aqueous solution
-
DOI 10.1021/ja00099a048
-
Gould, I. R.; Cornell, W. D.; Hillier, H. A Quantum Mechanical Investigation of the Conformational Energetics of the Alanine and Glycine Dipeptides in the Gas Phase and in Aqueous Solution J. Am. Chem. Soc. 1994, 116, 9250-9256 (Pubitemid 24336956)
-
(1994)
Journal of the American Chemical Society
, vol.116
, Issue.20
, pp. 9250-9256
-
-
Gould, I.R.1
Cornell, W.D.2
Hillier, I.H.3
-
31
-
-
26044447703
-
Conformational analysis of small peptides of the type Ac-X-NHMe, where X=Gly, Ala, Aib and Cage
-
DOI 10.1016/j.theochem.2005.04.037, PII S0166128005004136
-
Bisetty, K.; Catalan, J. G.; Kruger, H. G.; Pérez, J. J. Conformational Analysis of Small Peptides of the Type Ac-X-NHMe, Where X = Gly, Ala, Aib and Cage J. Mol. Struct. (THEOCHEM) 2005, 731, 127-137 (Pubitemid 41406020)
-
(2005)
Journal of Molecular Structure: THEOCHEM
, vol.731
, Issue.1-3
, pp. 127-137
-
-
Bisetty, K.1
Catalan, J.G.2
Kruger, H.G.3
Perez, J.J.4
-
32
-
-
6944251055
-
Note on an Approximation Treatment for Many-Electron Systems
-
Møller, C.; Plesset, M. S. Note on an Approximation Treatment for Many-Electron Systems Phys. Rev. 1934, 46, 618-622
-
(1934)
Phys. Rev.
, vol.46
, pp. 618-622
-
-
Møller, C.1
Plesset, M.S.2
-
33
-
-
0006244148
-
A Fifth-Order Perturbation Comparison of Electron Correlation Theories
-
Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. A Fifth-Order Perturbation Comparison of Electron Correlation Theories Chem. Phys. Lett. 1989, 157, 479-483
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 479-483
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Head-Gordon, M.4
-
34
-
-
33746614482
-
Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen
-
Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007-1023
-
-
Dunning, Jr.T.H.1
-
35
-
-
4143095330
-
Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions
-
Kendall, A.; Dunning, T. H., Jr.; Harrison, R. J. Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions J. Chem. Phys. 1992, 96, 6796-6806
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796-6806
-
-
Kendall, A.1
Dunning, Jr.T.H.2
Harrison, R.J.3
-
36
-
-
36449006587
-
Gaussian Basis Sets for Use in Correlated Molecular Calculations. V. Core-valence Basis Sets for Boron Through Neon
-
Woon, D. E.; Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. V. Core-valence Basis Sets for Boron Through Neon J. Chem. Phys. 1995, 103, 4572-4585
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 4572-4585
-
-
Woon, D.E.1
Dunning, Jr.T.H.2
-
37
-
-
0000724478
-
Basis-set convergence of correlated calculations on water
-
Helgaker, T.; Klopper, W.; Koch, H.; Noga, J. Basis-Set Convergence of Correlated Calculations on Water J. Chem. Phys. 1997, 106, 9639-9646 (Pubitemid 127635327)
-
(1997)
Journal of Chemical Physics
, vol.106
, Issue.23
, pp. 9639-9646
-
-
Helgaker, T.1
Klopper, W.2
Koch, H.3
Noga, J.4
-
38
-
-
73949111402
-
Extrapolation to the Complete Basis Set Limit of Structural Parameters: Comparison of Different Approaches
-
Puzzarini, C. Extrapolation to the Complete Basis Set Limit of Structural Parameters: Comparison of Different Approaches J. Phys. Chem. A 2009, 113, 14530-14535
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 14530-14535
-
-
Puzzarini, C.1
-
39
-
-
44349110064
-
The Accuracy of Rotational Constants Predicted by High-Level Quantum-Chemical Calculations. I. Molecules Containing First-Row Atoms
-
Puzzarini, C.; Heckert, M.; Gauss, J. The Accuracy of Rotational Constants Predicted by High-Level Quantum-Chemical Calculations. I. Molecules Containing First-Row Atoms J. Chem. Phys. 2008, 128, 194108
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 194108
-
-
Puzzarini, C.1
Heckert, M.2
Gauss, J.3
-
40
-
-
77950961195
-
Quantum-Chemical Calculation of Spectroscopic Parameters for Rotational Spectroscopy
-
Puzzarini, C.; Stanton, J. F.; Gauss, J. Quantum-Chemical Calculation of Spectroscopic Parameters for Rotational Spectroscopy Int. Rev. Phys. Chem. 2010, 29, 273-367
-
(2010)
Int. Rev. Phys. Chem.
, vol.29
, pp. 273-367
-
-
Puzzarini, C.1
Stanton, J.F.2
Gauss, J.3
-
41
-
-
84876734840
-
Rotational Spectroscopy Meets Theory
-
Puzzarini, C. Rotational Spectroscopy Meets Theory Phys. Chem. Chem. Phys. 2013, 15, 6595-6607
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 6595-6607
-
-
Puzzarini, C.1
-
43
-
-
22944477761
-
Anharmonic Vibrational Properties by a Fully Automated Second-Order Perturbative Approach
-
Barone, V. Anharmonic Vibrational Properties by a Fully Automated Second-Order Perturbative Approach J. Chem. Phys. 2005, 122, 014108/1-10
-
(2005)
J. Chem. Phys.
, vol.122
-
-
Barone, V.1
-
44
-
-
84859527557
-
A Second-Order Perturbation Theory Route to Vibrational Averages and Transition Properties of Molecules: General Formulation and Application to Infrared and Vibrational Circular Dichroism Spectroscopies
-
Bloino, J.; Barone, V. A Second-Order Perturbation Theory Route to Vibrational Averages and Transition Properties of Molecules: General Formulation and Application to Infrared and Vibrational Circular Dichroism Spectroscopies J. Chem. Phys. 2012, 136, 124108
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 124108
-
-
Bloino, J.1
Barone, V.2
-
46
-
-
0003539113
-
-
In, 3 rd ed. Weissberger, A. Wiley: New York.
-
Gordy, W.; Cook, R. L. In Microwave Molecular Spectra, 3 rd ed.; Weissberger, A., Ed.; Wiley: New York, 1984.
-
(1984)
Microwave Molecular Spectra
-
-
Gordy, W.1
Cook, R.L.2
-
47
-
-
77956078067
-
Gas-Phase Folding of a Two-Residue Model Peptide Chain: On the Importance of an Interplay between Experiment and Theory
-
Gloaguen, E.; de Courcy, B.; Piquemal, J. P.; Pilmé, J.; Parisel, O.; Pollet, R.; Biswal, H. S.; Piuzzi, F.; Tardivel, B.; Broquier, M.; Mons, M. Gas-Phase Folding of a Two-Residue Model Peptide Chain: On the Importance of an Interplay between Experiment and Theory J. Am. Chem. Soc. 2010, 132, 11860-11863
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 11860-11863
-
-
Gloaguen, E.1
De Courcy, B.2
Piquemal, J.P.3
Pilmé, J.4
Parisel, O.5
Pollet, R.6
Biswal, H.S.7
Piuzzi, F.8
Tardivel, B.9
Broquier, M.10
Mons, M.11
-
48
-
-
78649551862
-
Conformations of γ-Aminobutyric Acid (GABA): The Role of the n→π* Interaction
-
Blanco, S.; López, J. C.; Mata, S.; Alonso, J. L. Conformations of γ-Aminobutyric Acid (GABA): The Role of the n→π* Interaction Angew. Chem., Int. Ed. 2010, 49, 9187-9192
-
(2010)
Angew. Chem., Int. Ed.
, vol.49
, pp. 9187-9192
-
-
Blanco, S.1
López, J.C.2
Mata, S.3
Alonso, J.L.4
-
49
-
-
44649116390
-
A Broadband Fourier Transform Microwave Spectrometer Based on Chirped Pulse Excitation
-
Brown, G. G.; Dian, B. C.; Douglass, K. O.; Geyer, S. M.; Shipman, S. T.; Pate, B. H. A Broadband Fourier Transform Microwave Spectrometer Based on Chirped Pulse Excitation Rev. Sci. Instrum. 2008, 79, 053103/1-13
-
(2008)
Rev. Sci. Instrum.
, vol.79
-
-
Brown, G.G.1
Dian, B.C.2
Douglass, K.O.3
Geyer, S.M.4
Shipman, S.T.5
Pate, B.H.6
-
50
-
-
4544299868
-
The gas-phase structure of alanine
-
DOI 10.1021/ja048317c
-
Blanco, S.; Lesarri, A.; López, J. C.; Alonso, J. L. The Gas-Phase Structure of Alanine J. Am. Chem. Soc. 2004, 126, 11675-11683 (Pubitemid 39244984)
-
(2004)
Journal of the American Chemical Society
, vol.126
, Issue.37
, pp. 11675-11683
-
-
Blanco, S.1
Lesarri, A.2
Lopez, J.C.3
Alonso, J.L.4
-
51
-
-
36849114105
-
Accurate Evaluation of Internal Energy Level Sums and Densities Including Anharmonic Oscillators and Hindered Rotors
-
Stein, S. E.; Rabinovitch, B. S. Accurate Evaluation of Internal Energy Level Sums and Densities Including Anharmonic Oscillators and Hindered Rotors J. Chem. Phys. 1973, 58, 2438-2445
-
(1973)
J. Chem. Phys.
, vol.58
, pp. 2438-2445
-
-
Stein, S.E.1
Rabinovitch, B.S.2
-
52
-
-
0032495626
-
Identification and treatment of internal rotation in normal mode vibrational analysis
-
Ayala, P. Y.; Schlegel, H. B. Identification and Treatment of Internal Rotation in Normal Mode Vibrational Analysis J. Phys. Chem. 1998, 108, 2314-2325 (Pubitemid 128604692)
-
(1998)
Journal of Chemical Physics
, vol.108
, Issue.6
, pp. 2314-2325
-
-
Ayala, P.Y.1
Schlegel, H.B.2
-
53
-
-
84858312046
-
General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies
-
Bloino, J.; Biczysko, M.; Barone, V. General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies J. Chem. Theory Comput. 2012, 8, 1015-1036
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1015-1036
-
-
Bloino, J.1
Biczysko, M.2
Barone, V.3
-
54
-
-
33845523000
-
Simple Perturbation Theory Estimates of Equilibrium Constants from Force Fields
-
Truhlar, D. G.; Isaacson, A. D. Simple Perturbation Theory Estimates of Equilibrium Constants from Force Fields J. Chem. Phys. 1991, 94, 357-359
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 357-359
-
-
Truhlar, D.G.1
Isaacson, A.D.2
-
55
-
-
58149214132
-
Seven Conformers of L -Threonine in the Gas Phase: A LA-MB-FTMW Study
-
Alonso, J. L.; Pérez, C.; Sanz, M. E.; López, J. C.; Blanco, S. Seven Conformers of L -Threonine in the Gas Phase: A LA-MB-FTMW Study Phys. Chem. Chem. Phys. 2009, 11, 617-627
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 617-627
-
-
Alonso, J.L.1
Pérez, C.2
Sanz, M.E.3
López, J.C.4
Blanco, S.5
-
56
-
-
84867681508
-
A Broadband Fourier-Transform Microwave Spectrometer with LaserAblation Source: The Rotational Spectrum of Nicotinic Acid
-
Mata, S.; Peña, I.; Cabezas, C.; López, J. C.; Alonso, J. L. A Broadband Fourier-Transform Microwave Spectrometer with LaserAblation Source: The Rotational Spectrum of Nicotinic Acid J. Mol. Spectrosc. 2012, 280, 91-96
-
(2012)
J. Mol. Spectrosc.
, vol.280
, pp. 91-96
-
-
Mata, S.1
Peña, I.2
Cabezas, C.3
López, J.C.4
Alonso, J.L.5
-
57
-
-
84885128838
-
Conformations of d -Xylose: The Pivotal Role of the Intramolecular Hydrogen-Bonding
-
Peña, I.; Mata, S.; Martín, A.; Cabezas, C.; Daly, A. M.; Alonso, J. L. Conformations of d -Xylose: The Pivotal Role of the Intramolecular Hydrogen-Bonding Phys. Chem. Chem. Phys. 2013, 15, 18243-18248
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 18243-18248
-
-
Peña, I.1
Mata, S.2
Martín, A.3
Cabezas, C.4
Daly, A.M.5
Alonso, J.L.6
-
58
-
-
84872201744
-
Disentangling the Puzzle of Hydrogen Bonding in Vitamin C
-
Peña, I.; Daly, A. M.; Cabezas, C.; Mata, S.; Bermúdez, C.; Niño, A.; López, J. C.; Grabow, J.-U.; Alonso, J. L. Disentangling the Puzzle of Hydrogen Bonding in Vitamin C J. Phys. Chem. Lett. 2013, 4, 65-69
-
(2013)
J. Phys. Chem. Lett.
, vol.4
, pp. 65-69
-
-
Peña, I.1
Daly, A.M.2
Cabezas, C.3
Mata, S.4
Bermúdez, C.5
Niño, A.6
López, J.C.7
Grabow, J.-U.8
Alonso, J.L.9
-
59
-
-
84893875386
-
-
CFOUR: A Quantum Chemical Program Package, with contributions from Auer, A. Bartlett, R. J. Benedikt, U. Berger, C. Bernholdt, D. E. Bomble, Y. J. and the Integral Packages MOLECULE (Almlöf, J. Taylor, P. R.), PROPS (Taylor, P. R.), ABACUS (Helgaker, T. Jensen, H. J. Aa. Jørgensen, P. Olsen, J.), and ECP routines (Mitin, A. V. van Wüllen, C.). For the current version, see (accessed September 13, 2012).
-
Stanton, J. F.; Gauss, J.; Harding, M. E.; Szalay, P. G. CFOUR: A Quantum Chemical Program Package, 2011; with contributions from Auer, A.; Bartlett, R. J.; Benedikt, U.; Berger, C.; Bernholdt, D. E.; Bomble, Y. J. and the Integral Packages MOLECULE (Almlöf, J.; Taylor, P. R.), PROPS (Taylor, P. R.), ABACUS (Helgaker, T.; Jensen, H. J. Aa.; Jørgensen, P.; Olsen, J.), and ECP routines (Mitin, A. V.; van Wüllen, C.). For the current version, see http://www.cfour.de (accessed September 13, 2012).
-
(2011)
-
-
Stanton, J.F.1
Gauss, J.2
Harding, M.E.3
Szalay, P.G.4
-
60
-
-
70450206724
-
-
revision D.01.2013; Gaussian, Inc. Wallingford, CT.
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A. Gaussian 09, revision D.01.2013; Gaussian, Inc.: Wallingford, CT, 2009.
-
(2009)
Gaussian 09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
|