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A. Butler, C. Glidewell (1985)
Creatinine: an examination of its structure and some of its reactions by synergistic use of MNDO calculations and nuclear magnetic resonance spectroscopyJournal of The Chemical Society-perkin Transactions 1, 16
( J. P. Perdew , K. Burke , Y. Wang , Phys. Rev. B 1996, 54, 16533–16539.)
J. P. Perdew , K. Burke , Y. Wang , Phys. Rev. B 1996, 54, 16533–16539.J. P. Perdew , K. Burke , Y. Wang , Phys. Rev. B 1996, 54, 16533–16539., J. P. Perdew , K. Burke , Y. Wang , Phys. Rev. B 1996, 54, 16533–16539.
( A. S. Perera , J. Cheramy , C. Merten , J. Thomas , Y. Xu , Chem. Phys. Chem. 2018, 19, 2234–2242.29768716)
A. S. Perera , J. Cheramy , C. Merten , J. Thomas , Y. Xu , Chem. Phys. Chem. 2018, 19, 2234–2242.29768716A. S. Perera , J. Cheramy , C. Merten , J. Thomas , Y. Xu , Chem. Phys. Chem. 2018, 19, 2234–2242.29768716, A. S. Perera , J. Cheramy , C. Merten , J. Thomas , Y. Xu , Chem. Phys. Chem. 2018, 19, 2234–2242.29768716
J. Craw, S. Greatbanks, I. Hillier, M. Harrison, N. Burton (1997)
Solvation and solid state effects on the structure and energetics of the tautomers of creatinineJournal of Chemical Physics, 106
I. Léon, E. Alonso, S. Mata, C. Cabezas, J. Alonso (2019)
Unveiling the neutral forms of glutamine.Angewandte Chemie
K. Peterson, T. Dunning (2002)
Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisitedJournal of Chemical Physics, 117
, ( D. A. Obenchain , L. Spada , S. Alessandrini , S. Rampino , S. Herbers , N. Tasinato , M. Mendolicchio , P. Kraus , J. Gauss , C. Puzzarini , J.-U. Grabow , V. Barone , Angew. Chem. Int. Ed. 2018, 57, 15822–15826;)
D. A. Obenchain , L. Spada , S. Alessandrini , S. Rampino , S. Herbers , N. Tasinato , M. Mendolicchio , P. Kraus , J. Gauss , C. Puzzarini , J.-U. Grabow , V. Barone , Angew. Chem. Int. Ed. 2018, 57, 15822–15826;D. A. Obenchain , L. Spada , S. Alessandrini , S. Rampino , S. Herbers , N. Tasinato , M. Mendolicchio , P. Kraus , J. Gauss , C. Puzzarini , J.-U. Grabow , V. Barone , Angew. Chem. Int. Ed. 2018, 57, 15822–15826;, D. A. Obenchain , L. Spada , S. Alessandrini , S. Rampino , S. Herbers , N. Tasinato , M. Mendolicchio , P. Kraus , J. Gauss , C. Puzzarini , J.-U. Grabow , V. Barone , Angew. Chem. Int. Ed. 2018, 57, 15822–15826;
J. Alonso, C. Pérez, M. Sanz, J. López, S. Blanco (2009)
Seven conformers of L-threonine in the gas phase: a LA-MB-FTMW study.Physical chemistry chemical physics : PCCP, 11 4
C. Puzzarini, V. Barone (2011)
Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil.Physical chemistry chemical physics : PCCP, 13 15
Juan Wang, L. Spada, Junhua Chen, Shuang Gao, S. Alessandrini, G. Feng, C. Puzzarini, Q. Gou, Jens‐Uwe Grabow, V. Barone (2019)
The unexplored world of cycloalkene-water complexes: primary and assisting interactions unraveled by experimental and computational spectroscopy.Angewandte Chemie
David Schmitz, V. Shubert, T. Betz, M. Schnell (2012)
Multi-resonance effects within a single chirp in broadband rotational spectroscopy: The rapid adiabatic passage regime for benzonitrileJournal of Molecular Spectroscopy, 280
H. Pickett (1991)
The fitting and prediction of vibration-rotation spectra with spin interactionsJournal of Molecular Spectroscopy, 148
G. Kenyon, G. Rowley (1971)
Tautomeric preferences among glycocyamidinesJournal of the American Chemical Society, 93
R. Cannan, A. Shore
The creatine-creatinine equilibrium. The apparent dissociation constants of creatine and creatinine.The Biochemical journal, 22 4
D. Obenchain, L. Spada, S. Alessandrini, S. Rampino, S. Herbers, N. Tasinato, M. Mendolicchio, P. Kraus, J. Gauss, C. Puzzarini, Jens‐Uwe Grabow, V. Barone (2018)
Unveiling the Sulfur-Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond.Angewandte Chemie, 57 48
S. Grimme, S. Ehrlich, L. Goerigk (2011)
Effect of the damping function in dispersion corrected density functional theoryJournal of Computational Chemistry, 32
( G. G. Brown , B. C. Dian , K. O. Douglass , S. M. Geyer , S. T. Shipman , B. H. Pate , Rev. Sci. Instrum. 2008, 79, 053103.18513057)
G. G. Brown , B. C. Dian , K. O. Douglass , S. M. Geyer , S. T. Shipman , B. H. Pate , Rev. Sci. Instrum. 2008, 79, 053103.18513057G. G. Brown , B. C. Dian , K. O. Douglass , S. M. Geyer , S. T. Shipman , B. H. Pate , Rev. Sci. Instrum. 2008, 79, 053103.18513057, G. G. Brown , B. C. Dian , K. O. Douglass , S. M. Geyer , S. T. Shipman , B. H. Pate , Rev. Sci. Instrum. 2008, 79, 053103.18513057
S. Grimme, J. Antony, S. Ehrlich, H. Krieg (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.The Journal of chemical physics, 132 15
M. Biczysko, Paweł Panek, G. Scalmani, J. Bloino, V. Barone (2010)
Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies.Journal of chemical theory and computation, 6 7
( T. F. Miller , D. C. Clary , J. Phys. Chem. B 2004, 108 2484–2488.)
T. F. Miller , D. C. Clary , J. Phys. Chem. B 2004, 108 2484–2488.T. F. Miller , D. C. Clary , J. Phys. Chem. B 2004, 108 2484–2488., T. F. Miller , D. C. Clary , J. Phys. Chem. B 2004, 108 2484–2488.
( K. A. Peterson , T. B. Adler , H.-J. Werner , J. Chem. Phys. 2008, 128, 084102.18315028)
K. A. Peterson , T. B. Adler , H.-J. Werner , J. Chem. Phys. 2008, 128, 084102.18315028K. A. Peterson , T. B. Adler , H.-J. Werner , J. Chem. Phys. 2008, 128, 084102.18315028, K. A. Peterson , T. B. Adler , H.-J. Werner , J. Chem. Phys. 2008, 128, 084102.18315028
P. Godfrey, Ronald Brown, F. Rodgers (1996)
The missing conformers of glycine and alanine: relaxation in seeded supersonic jetsJournal of Molecular Structure, 376
( C. Puzzarini , V. Barone , Phys. Chem. Chem. Phys. 2011, 13, 7189–7197.21409277)
C. Puzzarini , V. Barone , Phys. Chem. Chem. Phys. 2011, 13, 7189–7197.21409277C. Puzzarini , V. Barone , Phys. Chem. Chem. Phys. 2011, 13, 7189–7197.21409277, C. Puzzarini , V. Barone , Phys. Chem. Chem. Phys. 2011, 13, 7189–7197.21409277
C. Puzzarini, M. Biczysko, V. Barone, I. Peña, C. Cabezas, J. Alonso (2013)
Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational-microwave investigation of 2-thiouracil as a case study.Physical chemistry chemical physics : PCCP, 15 39
C. Cabezas, M. Varela, J. Alonso (2017)
The Structure of the Elusive Simplest Dipeptide Gly-Gly.Angewandte Chemie, 56 23
( P. D. Godfrey , R. D. Brown , F. M. Rodgers , J. Mol. Struct. 1996, 376, 65–81.)
P. D. Godfrey , R. D. Brown , F. M. Rodgers , J. Mol. Struct. 1996, 376, 65–81.P. D. Godfrey , R. D. Brown , F. M. Rodgers , J. Mol. Struct. 1996, 376, 65–81., P. D. Godfrey , R. D. Brown , F. M. Rodgers , J. Mol. Struct. 1996, 376, 65–81.
E. Papajak, Hannah Leverentz, Jingjing Zheng, D. Truhlar (2009)
Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ.Journal of chemical theory and computation, 5 12
K. Peterson, T. Adler, H. Werner (2008)
Systematically convergent basis sets for explicitly correlated wavefunctions: the atoms H, He, B-Ne, and Al-Ar.The Journal of chemical physics, 128 8
( J. S. Craw , S. P. Greatbanks , I. H. Hillier , M. J. Harrison , N. A. Burton , J. Chem. Phys. 1997, 106, 6612–6617.)
J. S. Craw , S. P. Greatbanks , I. H. Hillier , M. J. Harrison , N. A. Burton , J. Chem. Phys. 1997, 106, 6612–6617.J. S. Craw , S. P. Greatbanks , I. H. Hillier , M. J. Harrison , N. A. Burton , J. Chem. Phys. 1997, 106, 6612–6617., J. S. Craw , S. P. Greatbanks , I. H. Hillier , M. J. Harrison , N. A. Burton , J. Chem. Phys. 1997, 106, 6612–6617.
M. McLeish, G. Kenyon (2005)
Relating Structure to Mechanism in Creatine KinaseCritical Reviews in Biochemistry and Molecular Biology, 40
R. Dovesi, A. Erba, R. Orlando, C. Zicovich-Wilson, B. Civalleri, L. Maschio, M. Rérat, S. Casassa, J. Baima, S. Salustro, B. Kirtman (2018)
Quantum‐mechanical condensed matter simulations with CRYSTALWiley Interdisciplinary Reviews: Computational Molecular Science, 8
( K. Raghavachari , G. W. Trucks , J. A. Pople , M. Head-Gordon , Chem. Phys. Lett. 1989, 157, 479–483.)
K. Raghavachari , G. W. Trucks , J. A. Pople , M. Head-Gordon , Chem. Phys. Lett. 1989, 157, 479–483.K. Raghavachari , G. W. Trucks , J. A. Pople , M. Head-Gordon , Chem. Phys. Lett. 1989, 157, 479–483., K. Raghavachari , G. W. Trucks , J. A. Pople , M. Head-Gordon , Chem. Phys. Lett. 1989, 157, 479–483.
M. Sanz, S. Blanco, Juan López, J. Alonso (2008)
Rotational probes of six conformers of neutral cysteine.Angewandte Chemie, 47 33
Gordon Brown, B. Dian, K. Douglass, S. Geyer, S. Shipman, B. Pate (2008)
A broadband Fourier transform microwave spectrometer based on chirped pulse excitation.The Review of scientific instruments, 79 5
Iii† Miller, D. Clary (2004)
Predicting Conformations of Biomolecules: Application to a Noradrenaline AnalogueJournal of Physical Chemistry B, 108
C. Puzzarini, M. Biczysko, V. Barone, Laura Largo, I. Peña, C. Cabezas, J. Alonso (2014)
Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue.The journal of physical chemistry letters, 5 3
N. Trendafilova, A. Kurbakova, I. Efimenko, M. Mitewa, P. Bontchev (1991)
Infrared spectra of Pt(II) creatinine complexes. Normal coordinate analysis of creatinine and Pt(creat)2(NO2)2Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 47
C. Gregory, J. Wijngaarden (2020)
Investigation of the rotamers of 3-furfural by microwave spectroscopyJournal of Molecular Spectroscopy, 373
( S. Blanco , M. E. Sanz , J. C. López , J. L. Alonso , Proc. Natl. Acad. Sci. USA 2007, 104, 20183–20188.18077350)
S. Blanco , M. E. Sanz , J. C. López , J. L. Alonso , Proc. Natl. Acad. Sci. USA 2007, 104, 20183–20188.18077350S. Blanco , M. E. Sanz , J. C. López , J. L. Alonso , Proc. Natl. Acad. Sci. USA 2007, 104, 20183–20188.18077350, S. Blanco , M. E. Sanz , J. C. López , J. L. Alonso , Proc. Natl. Acad. Sci. USA 2007, 104, 20183–20188.18077350
( M. S. De Vries , P. Hobza , Annu. Rev. Phys. Chem. 2007, 58, 585–612.17291183)
M. S. De Vries , P. Hobza , Annu. Rev. Phys. Chem. 2007, 58, 585–612.17291183M. S. De Vries , P. Hobza , Annu. Rev. Phys. Chem. 2007, 58, 585–612.17291183, M. S. De Vries , P. Hobza , Annu. Rev. Phys. Chem. 2007, 58, 585–612.17291183
A. Becke (1993)
Density-functional thermochemistry. III. The role of exact exchangeJournal of Chemical Physics, 98
( H. M. Pickett , J. Mol. Spectrosc. 1991, 148, 371–377.)
H. M. Pickett , J. Mol. Spectrosc. 1991, 148, 371–377.H. M. Pickett , J. Mol. Spectrosc. 1991, 148, 371–377., H. M. Pickett , J. Mol. Spectrosc. 1991, 148, 371–377.
, ( W. Li , L. Spada , N. Tasinato , S. Rampino , L. Evangelisti , A. Gualandi , P. G. Cozzi , S. Melandri , V. Barone , C. Puzzarini , Angew. Chem. Int. Ed. 2018, 57, 13853–13857;)
W. Li , L. Spada , N. Tasinato , S. Rampino , L. Evangelisti , A. Gualandi , P. G. Cozzi , S. Melandri , V. Barone , C. Puzzarini , Angew. Chem. Int. Ed. 2018, 57, 13853–13857;W. Li , L. Spada , N. Tasinato , S. Rampino , L. Evangelisti , A. Gualandi , P. G. Cozzi , S. Melandri , V. Barone , C. Puzzarini , Angew. Chem. Int. Ed. 2018, 57, 13853–13857;, W. Li , L. Spada , N. Tasinato , S. Rampino , L. Evangelisti , A. Gualandi , P. G. Cozzi , S. Melandri , V. Barone , C. Puzzarini , Angew. Chem. Int. Ed. 2018, 57, 13853–13857;
I. Peña, S. Mata, Agustín Martín, C. Cabezas, A. Daly, JoséL. Alonso (2013)
Conformations of D-xylose: the pivotal role of the intramolecular hydrogen-bonding.Physical chemistry chemical physics : PCCP, 15 41
S. Mata, I. Peña, C. Cabezas, J. López, J. Alonso (2012)
A broadband Fourier-transform microwave spectrometer with laser ablation source: The rotational spectrum of nicotinic acidJournal of Molecular Spectroscopy, 280
J. Alonso, I. Peña, J. López, E. Alonso, Vanesa Vaquero (2019)
The Shape of the Simplest Non-proteinogenic Amino Acid α-Aminoisobutyric Acid (Aib).Chemistry, 25 9
David Boehr, R. Nussinov, P. Wright (2009)
The role of dynamic conformational ensembles in biomolecular recognition.Nature chemical biology, 5 11
S. Blanco, M. Sanz, J. López, J. Alonso (2007)
Revealing the multiple structures of serineProceedings of the National Academy of Sciences, 104
( R. S. Ruoff , T. D. Klots , T. Emilsson , H. S. Gutowsky , J. Chem. Phys. 1990, 93, 3142–3150;)
R. S. Ruoff , T. D. Klots , T. Emilsson , H. S. Gutowsky , J. Chem. Phys. 1990, 93, 3142–3150;R. S. Ruoff , T. D. Klots , T. Emilsson , H. S. Gutowsky , J. Chem. Phys. 1990, 93, 3142–3150;, R. S. Ruoff , T. D. Klots , T. Emilsson , H. S. Gutowsky , J. Chem. Phys. 1990, 93, 3142–3150;
( B. Chandramouli , S. Del Galdo , G. Mancini , N. Tasinato , V. Barone , Biopolymers 2018, 109, e23109.29520768)
B. Chandramouli , S. Del Galdo , G. Mancini , N. Tasinato , V. Barone , Biopolymers 2018, 109, e23109.29520768B. Chandramouli , S. Del Galdo , G. Mancini , N. Tasinato , V. Barone , Biopolymers 2018, 109, e23109.29520768, B. Chandramouli , S. Del Galdo , G. Mancini , N. Tasinato , V. Barone , Biopolymers 2018, 109, e23109.29520768
A. Lesarri, S. Mata, J. López, J. Alonso (2003)
A laser-ablation molecular-beam Fourier-transform microwave spectrometer: The rotational spectrum of organic solidsReview of Scientific Instruments, 74
( R. K. Cannan , A. Shore , Biochem. J. 1928, 22, 920–929.16744118)
R. K. Cannan , A. Shore , Biochem. J. 1928, 22, 920–929.16744118R. K. Cannan , A. Shore , Biochem. J. 1928, 22, 920–929.16744118, R. K. Cannan , A. Shore , Biochem. J. 1928, 22, 920–929.16744118
I. Léon, E. Alonso, S. Mata, C. Cabezas, M. Rodríguez, Jens‐Uwe Grabow, J. Alonso (2017)
The role of amino acid side chains in stabilizing dipeptides: the laser ablation Fourier transform microwave spectrum of Ac-Val-NH2.Physical chemistry chemical physics : PCCP, 19 36
S. Alessandrini, V. Barone, C. Puzzarini (2019)
Extension of the "cheap" composite approach to non-covalent interactions: the jun-ChS scheme.Journal of chemical theory and computation
M. Fatima, A. Steber, A. Poblotzki, C. Pérez, Sabrina Zinn, M. Schnell (2019)
Rotational Signatures of Dispersive Stacking in the Formation of Aromatic Dimers.Angewandte Chemie, 58 10
( M.-A. Martin-Drumel , J. H. Baraban , P. B. Changala , J. F. Stanton , M. C. McCarthy , Chem. Eur. J. 2019, 25, 7243–7258.30673130)
M.-A. Martin-Drumel , J. H. Baraban , P. B. Changala , J. F. Stanton , M. C. McCarthy , Chem. Eur. J. 2019, 25, 7243–7258.30673130M.-A. Martin-Drumel , J. H. Baraban , P. B. Changala , J. F. Stanton , M. C. McCarthy , Chem. Eur. J. 2019, 25, 7243–7258.30673130, M.-A. Martin-Drumel , J. H. Baraban , P. B. Changala , J. F. Stanton , M. C. McCarthy , Chem. Eur. J. 2019, 25, 7243–7258.30673130
Younes Valadbeigi, V. Ilbeigi, M. Tabrizchi (2015)
Effect of mono- and di-hydration on the stability and tautomerisms of different tautomers of creatinine: A thermodynamic and mechanistic studyComputational and Theoretical Chemistry, 1061
M. Cossi, N. Rega, G. Scalmani, V. Barone (2003)
Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation modelJournal of Computational Chemistry, 24
( J. Bloino , M. Biczysko , V. Barone , J. Chem. Theory Comput. 2012, 8, 1015–1036.26593363)
J. Bloino , M. Biczysko , V. Barone , J. Chem. Theory Comput. 2012, 8, 1015–1036.26593363J. Bloino , M. Biczysko , V. Barone , J. Chem. Theory Comput. 2012, 8, 1015–1036.26593363, J. Bloino , M. Biczysko , V. Barone , J. Chem. Theory Comput. 2012, 8, 1015–1036.26593363
( E. R. Alonso , I. León , L. Kolesnivoká , J. L. Alonso , ChemPhysChem 2018, 19, 3334–3340.30370987)
E. R. Alonso , I. León , L. Kolesnivoká , J. L. Alonso , ChemPhysChem 2018, 19, 3334–3340.30370987E. R. Alonso , I. León , L. Kolesnivoká , J. L. Alonso , ChemPhysChem 2018, 19, 3334–3340.30370987, E. R. Alonso , I. León , L. Kolesnivoká , J. L. Alonso , ChemPhysChem 2018, 19, 3334–3340.30370987
( A. D. Becke , J. Chem. Phys. 1993, 98, 5648–5652.)
A. D. Becke , J. Chem. Phys. 1993, 98, 5648–5652.A. D. Becke , J. Chem. Phys. 1993, 98, 5648–5652., A. D. Becke , J. Chem. Phys. 1993, 98, 5648–5652.
( T. W. Bell , Z. Hou , Y. Luo , M. G. B. Drew , E. Chapoteau , B. P. Czech , A. Kumar , Science 1995, 269, 671–674.7624796)
T. W. Bell , Z. Hou , Y. Luo , M. G. B. Drew , E. Chapoteau , B. P. Czech , A. Kumar , Science 1995, 269, 671–674.7624796T. W. Bell , Z. Hou , Y. Luo , M. G. B. Drew , E. Chapoteau , B. P. Czech , A. Kumar , Science 1995, 269, 671–674.7624796, T. W. Bell , Z. Hou , Y. Luo , M. G. B. Drew , E. Chapoteau , B. P. Czech , A. Kumar , Science 1995, 269, 671–674.7624796
( N. Trendafilova , A. P. Kurbakova , I. A. Efimenko , M. Mitewa , P. R. Bontchev , Spectrochim. Acta Part A 1991, 47, 577–584.)
N. Trendafilova , A. P. Kurbakova , I. A. Efimenko , M. Mitewa , P. R. Bontchev , Spectrochim. Acta Part A 1991, 47, 577–584.N. Trendafilova , A. P. Kurbakova , I. A. Efimenko , M. Mitewa , P. R. Bontchev , Spectrochim. Acta Part A 1991, 47, 577–584., N. Trendafilova , A. P. Kurbakova , I. A. Efimenko , M. Mitewa , P. R. Bontchev , Spectrochim. Acta Part A 1991, 47, 577–584.
( G. L. Kenyon , G. L. Rowley , J. Am. Chem. Soc. 1971, 93, 5552–5560.)
G. L. Kenyon , G. L. Rowley , J. Am. Chem. Soc. 1971, 93, 5552–5560.G. L. Kenyon , G. L. Rowley , J. Am. Chem. Soc. 1971, 93, 5552–5560., G. L. Kenyon , G. L. Rowley , J. Am. Chem. Soc. 1971, 93, 5552–5560.
K. Vikram, S. Mishra, S. Srivastava, R. Singh (2012)
Low temperature Raman and DFT study of creatinineJournal of Molecular Structure, 1012
N. Vogt, N. Vogt, K. Nair, Jens‐Uwe Grabow, J. Demaison (2018)
Microwave rotational spectrum and ab initio computations on 4-cyanopyridine: molecular structure and hyperfine interactionsMolecular Physics, 116
( R. Dovesi , A. Erba , R. Orlando , C. M. Zicovich-Wilson , B. Civalleri , L. Maschio , M. Rérat , S. Casassa , J. Baima , S. Salustro , B. Kirtman , WIREs Comput. Mol. Sci. 2018, 8, e1360.)
R. Dovesi , A. Erba , R. Orlando , C. M. Zicovich-Wilson , B. Civalleri , L. Maschio , M. Rérat , S. Casassa , J. Baima , S. Salustro , B. Kirtman , WIREs Comput. Mol. Sci. 2018, 8, e1360.R. Dovesi , A. Erba , R. Orlando , C. M. Zicovich-Wilson , B. Civalleri , L. Maschio , M. Rérat , S. Casassa , J. Baima , S. Salustro , B. Kirtman , WIREs Comput. Mol. Sci. 2018, 8, e1360., R. Dovesi , A. Erba , R. Orlando , C. M. Zicovich-Wilson , B. Civalleri , L. Maschio , M. Rérat , S. Casassa , J. Baima , S. Salustro , B. Kirtman , WIREs Comput. Mol. Sci. 2018, 8, e1360.
( V. Barone , P. Cimino , E. Stendardo , J. Chem. Theory Comput. 2008, 4, 751–764.26621090)
V. Barone , P. Cimino , E. Stendardo , J. Chem. Theory Comput. 2008, 4, 751–764.26621090V. Barone , P. Cimino , E. Stendardo , J. Chem. Theory Comput. 2008, 4, 751–764.26621090, V. Barone , P. Cimino , E. Stendardo , J. Chem. Theory Comput. 2008, 4, 751–764.26621090
D. Feller (1993)
The use of systematic sequences of wave functions for estimating the complete basis set, full configuration interaction limit in waterJournal of Chemical Physics, 98
( T. B. Adler , G. Knizia , H.-J. Werner , J. Chem. Phys. 2007, 127, 221106.18081383)
T. B. Adler , G. Knizia , H.-J. Werner , J. Chem. Phys. 2007, 127, 221106.18081383T. B. Adler , G. Knizia , H.-J. Werner , J. Chem. Phys. 2007, 127, 221106.18081383, T. B. Adler , G. Knizia , H.-J. Werner , J. Chem. Phys. 2007, 127, 221106.18081383
(M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji et al., Gaussian16, Revision C.01, 2016.)
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji et al., Gaussian16, Revision C.01, 2016.M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji et al., Gaussian16, Revision C.01, 2016., M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji et al., Gaussian16, Revision C.01, 2016.
( Z. Kisiel , L. Pszczółkowski , E. Białkowska-Jaworska , S. B. Charnley , J. Mol. Spectrosc. 2007, 241, 220–229.)
Z. Kisiel , L. Pszczółkowski , E. Białkowska-Jaworska , S. B. Charnley , J. Mol. Spectrosc. 2007, 241, 220–229.Z. Kisiel , L. Pszczółkowski , E. Białkowska-Jaworska , S. B. Charnley , J. Mol. Spectrosc. 2007, 241, 220–229., Z. Kisiel , L. Pszczółkowski , E. Białkowska-Jaworska , S. B. Charnley , J. Mol. Spectrosc. 2007, 241, 220–229.
( J. L. Alonso , C. Pérez , M. E. Sanz , J. C. López , S. Blanco , Phys. Chem. Chem. Phys. 2009, 11, 617–627, and references therein.19835081)
J. L. Alonso , C. Pérez , M. E. Sanz , J. C. López , S. Blanco , Phys. Chem. Chem. Phys. 2009, 11, 617–627, and references therein.19835081J. L. Alonso , C. Pérez , M. E. Sanz , J. C. López , S. Blanco , Phys. Chem. Chem. Phys. 2009, 11, 617–627, and references therein.19835081, J. L. Alonso , C. Pérez , M. E. Sanz , J. C. López , S. Blanco , Phys. Chem. Chem. Phys. 2009, 11, 617–627, and references therein.19835081
T. Bell, Z. Hou, Y. Luo, M. Drew, E. Chapoteau, B. Czech, A. Kumar (1995)
Detection of creatinine by a designed receptor.Science, 269 5224
E. Alonso, I. Léon, L. Kolesniková, J. Alonso (2018)
The Structural Signs of Sweetness in Artificial Sweeteners: A Rotational Study of Sorbitol and Dulcitol.Chemphyschem : a European journal of chemical physics and physical chemistry, 19 24
G. Hofacker (1982)
Intra- and Intermolecular Interactions
C. Puzzarini, J. Bloino, N. Tasinato, V. Barone (2019)
Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy.Chemical reviews
T. Fornaro, M. Biczysko, J. Bloino, V. Barone (2016)
Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases.Physical chemistry chemical physics : PCCP, 18 12
( A. Lesarri , S. Mata , J. C. López , J. L. Alonso , Rev. Sci. Instrum. 2003, 74, 4799–4804.)
A. Lesarri , S. Mata , J. C. López , J. L. Alonso , Rev. Sci. Instrum. 2003, 74, 4799–4804.A. Lesarri , S. Mata , J. C. López , J. L. Alonso , Rev. Sci. Instrum. 2003, 74, 4799–4804., A. Lesarri , S. Mata , J. C. López , J. L. Alonso , Rev. Sci. Instrum. 2003, 74, 4799–4804.
(W. Gordy, R. L. Cook, Microwave Molecular Spectra, Wiley, New York, 3rd edn., 1984.)
W. Gordy, R. L. Cook, Microwave Molecular Spectra, Wiley, New York, 3rd edn., 1984.W. Gordy, R. L. Cook, Microwave Molecular Spectra, Wiley, New York, 3rd edn., 1984., W. Gordy, R. L. Cook, Microwave Molecular Spectra, Wiley, New York, 3rd edn., 1984.
( M. J. McLeish , G. L. Kenyon , Crit. Rev. Biochem. Mol. Biol. 2005, 40, 1–20.15804623)
M. J. McLeish , G. L. Kenyon , Crit. Rev. Biochem. Mol. Biol. 2005, 40, 1–20.15804623M. J. McLeish , G. L. Kenyon , Crit. Rev. Biochem. Mol. Biol. 2005, 40, 1–20.15804623, M. J. McLeish , G. L. Kenyon , Crit. Rev. Biochem. Mol. Biol. 2005, 40, 1–20.15804623
M. Vries, P. Hobza (2007)
Gas-phase spectroscopy of biomolecular building blocks.Annual review of physical chemistry, 58
T. Helgaker, W. Klopper, H. Koch, J. Noga (1997)
Basis-set convergence of correlated calculations on waterJournal of Chemical Physics, 106
G. Myers, W. Miller, J. Coresh, J. Fleming, N. Greenberg, T. Greene, T. Hostetter, A. Levey, M. Panteghini, M. Welch, J. Eckfeldt (2006)
Recommendations for improving serum creatinine measurement: a report from the Laboratory Working Group of the National Kidney Disease Education Program.Clinical chemistry, 52 1
Dmytro Kotsyubynskyy, S. Molchanov, A. Gryff-Keller (2004)
Creatinine and creatininium cation in DMSO‐d6 solution. Structure and restricted internal rotation of NH2 groupMagnetic Resonance in Chemistry, 42
( E. Papajak , H. R. Leverentz , J. Zheng , D. G. Truhlar , J. Chem. Theory Comput. 2009, 5, 1197–1202.26609710)
E. Papajak , H. R. Leverentz , J. Zheng , D. G. Truhlar , J. Chem. Theory Comput. 2009, 5, 1197–1202.26609710E. Papajak , H. R. Leverentz , J. Zheng , D. G. Truhlar , J. Chem. Theory Comput. 2009, 5, 1197–1202.26609710, E. Papajak , H. R. Leverentz , J. Zheng , D. G. Truhlar , J. Chem. Theory Comput. 2009, 5, 1197–1202.26609710
( A. R. Butler , C. Glidewell , J. Chem. Soc. Perkin Trans. 2 1985, 1465–1467.)
A. R. Butler , C. Glidewell , J. Chem. Soc. Perkin Trans. 2 1985, 1465–1467.A. R. Butler , C. Glidewell , J. Chem. Soc. Perkin Trans. 2 1985, 1465–1467., A. R. Butler , C. Glidewell , J. Chem. Soc. Perkin Trans. 2 1985, 1465–1467.
J. Perdew, K. Burke, Yue Wang (1996)
Generalized gradient approximation for the exchange-correlation hole of a many-electron system.Physical review. B, Condensed matter, 54 23
(J. Demaison, N. Vogt, Lecture Notes Chem., Springer Nature Switzerland (2020).)
J. Demaison, N. Vogt, Lecture Notes Chem., Springer Nature Switzerland (2020).J. Demaison, N. Vogt, Lecture Notes Chem., Springer Nature Switzerland (2020)., J. Demaison, N. Vogt, Lecture Notes Chem., Springer Nature Switzerland (2020).
( I. León , E. R. Alonso , S. Mata , C. Cabezas , M. A. Rodríguez , J.-U. Grabow , J. L. Alonso , Phys. Chem. Chem. Phys. 2017, 19, 24985–24990.28875198)
I. León , E. R. Alonso , S. Mata , C. Cabezas , M. A. Rodríguez , J.-U. Grabow , J. L. Alonso , Phys. Chem. Chem. Phys. 2017, 19, 24985–24990.28875198I. León , E. R. Alonso , S. Mata , C. Cabezas , M. A. Rodríguez , J.-U. Grabow , J. L. Alonso , Phys. Chem. Chem. Phys. 2017, 19, 24985–24990.28875198, I. León , E. R. Alonso , S. Mata , C. Cabezas , M. A. Rodríguez , J.-U. Grabow , J. L. Alonso , Phys. Chem. Chem. Phys. 2017, 19, 24985–24990.28875198
(H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schutz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut et al., MOLPRO, version 2020.1, a package of ab-initio programs, 2020, see http://www.molpro.net.)
H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schutz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut et al., MOLPRO, version 2020.1, a package of ab-initio programs, 2020, see http://www.molpro.net.H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schutz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut et al., MOLPRO, version 2020.1, a package of ab-initio programs, 2020, see http://www.molpro.net., H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schutz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut et al., MOLPRO, version 2020.1, a package of ab-initio programs, 2020, see http://www.molpro.net.
S. Grimme (2006)
Semiempirical hybrid density functional with perturbative second-order correlation.The Journal of chemical physics, 124 3
V. Barone (2005)
Anharmonic vibrational properties by a fully automated second-order perturbative approach.The Journal of chemical physics, 122 1
( M. Cossi , N. Rega , G. Scalmani , V. Barone , J. Comput. Chem. 2003, 24, 669–681;12666158)
M. Cossi , N. Rega , G. Scalmani , V. Barone , J. Comput. Chem. 2003, 24, 669–681;12666158M. Cossi , N. Rega , G. Scalmani , V. Barone , J. Comput. Chem. 2003, 24, 669–681;12666158, M. Cossi , N. Rega , G. Scalmani , V. Barone , J. Comput. Chem. 2003, 24, 669–681;12666158
Jiao Gao, Yongjun Hu, ShaoXin Li, YanJiao Zhang, Xue Chen (2013)
Tautomeric equilibrium of creatinine and creatininium cation in aqueous solutions explored by Raman spectroscopy and density functional theory calculationsChemical Physics, 410
T. Adler, G. Knizia, H. Werner (2007)
A simple and efficient CCSD(T)-F12 approximation.The Journal of chemical physics, 127 22
C. Møller, M. Plesset (1934)
Note on an Approximation Treatment for Many-Electron SystemsPhysical Review, 46
R. Boussessi, Giorgia Ceselin, N. Tasinato, V. Barone (2020)
DFT meets the segmented polarization consistent basis sets: Performances in the computation of molecular structures, rotational and vibrational spectroscopic propertiesJournal of Molecular Structure, 1208
S. Herbers, P. Kraus, Jens‐Uwe Grabow (2019)
Accurate equilibrium structures of methyl methacrylate and methacrylic acid by microwave spectroscopy and dispersion corrected calculations.The Journal of chemical physics, 150 14
N. Tasinato, S. Grimme (2015)
Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2.Physical chemistry chemical physics : PCCP, 17 8
Weixing Li, L. Spada, N. Tasinato, S. Rampino, L. Evangelisti, A. Gualandi, P. Cozzi, S. Melandri, V. Barone, C. Puzzarini (2018)
Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions.Angewandte Chemie, 57 42
S. Murugachandran, J. Tang, I. Peña, D. Loru, M. Sanz (2021)
New Insights into Secondary Organic Aerosol Formation: Water Binding to Limonene.The journal of physical chemistry letters
(2020)
MOLPRO, version 2020.1, a package of abinitio programs
V. Barone, P. Cimino, Emiliano Stendardo (2008)
Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals.Journal of chemical theory and computation, 4 5
Daniele Licari, N. Tasinato, L. Spada, C. Puzzarini, V. Barone (2017)
VMS-ROT: A New Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational SpectraJournal of Chemical Theory and Computation, 13
A. Perera, J. Cheramy, Christian Merten, Javix Thomas, Yunjie Xu (2018)
IR, Raman, and Vibrational Optical Activity Spectra of Methyl Glycidate in Chloroform and Water: The Clusters-in-a-liquid Solvation Model.Chemphyschem : a European journal of chemical physics and physical chemistry, 19 17
R. Perrone, N. Madias, A. Levey (1992)
Serum creatinine as an index of renal function: new insights into old concepts.Clinical chemistry, 38 10
( Y. Valadbeigi , V. Ilbeigi , M. Tabrizchi , Comp. Theor. Chem. 2015, 1061, 27–35.)
Y. Valadbeigi , V. Ilbeigi , M. Tabrizchi , Comp. Theor. Chem. 2015, 1061, 27–35.Y. Valadbeigi , V. Ilbeigi , M. Tabrizchi , Comp. Theor. Chem. 2015, 1061, 27–35., Y. Valadbeigi , V. Ilbeigi , M. Tabrizchi , Comp. Theor. Chem. 2015, 1061, 27–35.
S. Pré, H. Mendel (1955)
The crystal structure of creatinineActa Crystallographica, 8
R. Ruoff, T. Klots, T. Emilsson, H. Gutowsky (1990)
Relaxation of conformers and isomers in seeded supersonic jets of inert gasesJournal of Chemical Physics, 93
J. Bloino, M. Biczysko, V. Barone (2012)
General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies.Journal of chemical theory and computation, 8 3
Balasubramanian Chandramouli, Sara Galdo, G. Mancini, N. Tasinato, V. Barone (2018)
Tailor‐made computational protocols for precise characterization of small biological building blocks using QM and MM approachesBiopolymers, 109
( P. R. Spackman , D. Jayatilaka , A. Karton , J. Chem. Phys. 2016, 145, 104101.27634245)
P. R. Spackman , D. Jayatilaka , A. Karton , J. Chem. Phys. 2016, 145, 104101.27634245P. R. Spackman , D. Jayatilaka , A. Karton , J. Chem. Phys. 2016, 145, 104101.27634245, P. R. Spackman , D. Jayatilaka , A. Karton , J. Chem. Phys. 2016, 145, 104101.27634245
K. Raghavachari, G. Trucks, J. Pople, M. Head‐Gordon (1989)
A fifth-order perturbation comparison of electron correlation theoriesChemical Physics Letters, 157
Peter Spackman, D. Jayatilaka, A. Karton (2016)
Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures.The Journal of chemical physics, 145 10
(Double-zeta basis set of SNS family, available in the download section http://smart.sns.it.)
Double-zeta basis set of SNS family, available in the download section http://smart.sns.it.Double-zeta basis set of SNS family, available in the download section http://smart.sns.it., Double-zeta basis set of SNS family, available in the download section http://smart.sns.it.
S. Waikar, J. Bonventre (2009)
Creatinine kinetics and the definition of acute kidney injury.Journal of the American Society of Nephrology : JASN, 20 3
( D. Licari , N. Tasinato , L. Spada , C. Puzzarini , V. Barone , J. Chem. Theory Comput. 2017, 13, 4382–4396.28742339)
D. Licari , N. Tasinato , L. Spada , C. Puzzarini , V. Barone , J. Chem. Theory Comput. 2017, 13, 4382–4396.28742339D. Licari , N. Tasinato , L. Spada , C. Puzzarini , V. Barone , J. Chem. Theory Comput. 2017, 13, 4382–4396.28742339, D. Licari , N. Tasinato , L. Spada , C. Puzzarini , V. Barone , J. Chem. Theory Comput. 2017, 13, 4382–4396.28742339
Double-zeta basis set of SNS family, available in the download section at
, ( M. E. Sanz , S. Blanco , J. C. López , J. L. Alonso , Angew. Chem. Int. Ed. 2008, 47, 6216–6220;)
M. E. Sanz , S. Blanco , J. C. López , J. L. Alonso , Angew. Chem. Int. Ed. 2008, 47, 6216–6220;M. E. Sanz , S. Blanco , J. C. López , J. L. Alonso , Angew. Chem. Int. Ed. 2008, 47, 6216–6220;, M. E. Sanz , S. Blanco , J. C. López , J. L. Alonso , Angew. Chem. Int. Ed. 2008, 47, 6216–6220;
Alcides Simão, C. Cabezas, I. Léon, E. Alonso, S. Mata, J. Alonso (2019)
Elucidating the multiple structures of pipecolic acid by rotational spectroscopy.Physical chemistry chemical physics : PCCP, 21 8
T. Dunning (1989)
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogenJournal of Chemical Physics, 90
L. Burns, Á. Mayagoitia, B. Sumpter, C. Sherrill (2011)
Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.The Journal of chemical physics, 134 8
K. Fukui (1981)
The path of chemical reactions - the IRC approachAccounts of Chemical Research, 14
C. Luchinat (2016)
Exploring the conformational heterogeneity of biomolecules: theory and experiments.Physical chemistry chemical physics : PCCP, 18 8
( R. D. Perrone , N. E. Madias , A. S. Levey , Clin. Chem. 1992, 38, 1933–1953.1394976)
R. D. Perrone , N. E. Madias , A. S. Levey , Clin. Chem. 1992, 38, 1933–1953.1394976R. D. Perrone , N. E. Madias , A. S. Levey , Clin. Chem. 1992, 38, 1933–1953.1394976, R. D. Perrone , N. E. Madias , A. S. Levey , Clin. Chem. 1992, 38, 1933–1953.1394976
( T. Fornaro , M. Biczysko , J. Bloino , V. Barone , Phys. Chem. Chem. Phys. 2016, 18, 8479–8490.26940362)
T. Fornaro , M. Biczysko , J. Bloino , V. Barone , Phys. Chem. Chem. Phys. 2016, 18, 8479–8490.26940362T. Fornaro , M. Biczysko , J. Bloino , V. Barone , Phys. Chem. Chem. Phys. 2016, 18, 8479–8490.26940362, T. Fornaro , M. Biczysko , J. Bloino , V. Barone , Phys. Chem. Chem. Phys. 2016, 18, 8479–8490.26940362
M. Martin‐Drumel, J. Baraban, P. Changala, John Stanton, Michael McCarthy (2019)
The Hunt for Elusive Molecules: Insights from Joint Theoretical and Experimental Investigations.Chemistry, 25 30
ChemPlusChem – Wiley
Published: Oct 1, 2021
Keywords: laser ablation; quantum chemistry; rotational spectroscopy; tautomerism; vibrational spectroscopy
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