-
1
-
-
0014937510
-
p° Values for Proton Dissociation from Several Purines and Their Nucleosides in Aqueous Solution
-
p° Values for Proton Dissociation from Several Purines and Their Nucleosides in Aqueous Solution Biochemistry 9 1970 4907 4913
-
(1970)
Biochemistry
, vol.9
, pp. 4907-4913
-
-
Christensen, J.J.1
Rytting, J.H.2
Izatt, R.M.3
-
2
-
-
0013582973
-
Thermodynamics of Proton Dissociation of Adenine
-
S. Zimmer, R. Biltonen Thermodynamics of Proton Dissociation of Adenine J. Solution Chem 1 1972 291 298
-
(1972)
J. Solution Chem
, vol.1
, pp. 291-298
-
-
Zimmer, S.1
Biltonen, R.2
-
4
-
-
7644244133
-
Distonic Isomers and Tautomers of the Adenine Cation Radical in the Gas Phase and Aqueous Solution
-
X. Chen, E.A. Syrstad, M.T. Nguyen, P. Gerbaux, F. Tureček Distonic Isomers and Tautomers of the Adenine Cation Radical in the Gas Phase and Aqueous Solution J. Phys. Chem. A 108 2004 9283 9293
-
(2004)
J. Phys. Chem. a
, vol.108
, pp. 9283-9293
-
-
Chen, X.1
Syrstad, E.A.2
Nguyen, M.T.3
Gerbaux, P.4
Tureček, F.5
-
5
-
-
0039044122
-
Characterization of Radiation-Induced Damage to Polyadenylic Acid Using High-Performance Liquid Chromatography/Tandem Mass Spectrometry
-
A.A. Alexander, P. Kebarle, A.F. Fuciarelli, J.A. Raleigh Characterization of Radiation-Induced Damage to Polyadenylic Acid Using High-Performance Liquid Chromatography/Tandem Mass Spectrometry Anal. Chem. 59 1987 2484 2491
-
(1987)
Anal. Chem.
, vol.59
, pp. 2484-2491
-
-
Alexander, A.A.1
Kebarle, P.2
Fuciarelli, A.F.3
Raleigh, J.A.4
-
6
-
-
0026773531
-
Collision-Induced Dissociation of Adenine
-
C.C. Nelson, J.A. McCloskey Collision-Induced Dissociation of Adenine J. Am. Chem. Soc. 114 1992 3661 3668
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 3661-3668
-
-
Nelson, C.C.1
McCloskey, J.A.2
-
7
-
-
1842444617
-
-
Gaussian, Inc Pittsburgh, PA
-
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople Gaussian 03, Rev. B 05 2003 Gaussian, Inc Pittsburgh, PA
-
(2003)
Gaussian 03, Rev. B 05
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Adamo, C.36
Jaramillo, J.37
Gomperts, R.38
Stratmann, R.E.39
Yazyev, O.40
Austin, A.J.41
Cammi, R.42
Pomelli, C.43
Ochterski, J.W.44
Ayala, P.Y.45
Morokuma, K.46
Voth, G.A.47
Salvador, P.48
Dannenberg, J.J.49
Zakrzewski, V.G.50
Dapprich, S.51
Daniels, A.D.52
Strain, M.C.53
Farkas, O.54
Malick, D.K.55
Rabuck, A.D.56
Raghavachari, K.57
Foresman, J.B.58
Ortiz, J.V.59
Cui, Q.60
Baboul, A.G.61
Clifford, S.62
Cioslowski, J.63
Stefanov, B.B.64
Liu, G.65
Liashenko, A.66
Piskorz, P.67
Komaromi, I.68
Martin, R.L.69
Fox, D.J.70
Keith, T.71
Al-Laham, M.A.72
Peng, C.Y.73
Nanayakkara, A.74
Challacombe, M.75
Gill, P.M.W.76
Johnson, B.77
Chen, W.78
Wong, M.W.79
Gonzalez, C.80
Pople, J.A.81
more..
-
8
-
-
34250817103
-
A New Mixing of Hartree-Fock and Local-Density-Funcional Theories
-
A.D. Becke A New Mixing of Hartree-Fock and Local-Density-Funcional Theories J. Chem. Phys 98 1993 1372 1377
-
(1993)
J. Chem. Phys
, vol.98
, pp. 1372-1377
-
-
Becke, A.D.1
-
9
-
-
0000189651
-
Density Functional Thermochemistry. III. the Role of Exact Exchange
-
A.D. Becke Density Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys 98 1993 5648 5652
-
(1993)
J. Chem. Phys
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
10
-
-
33751157732
-
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
-
P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields J. Phys. Chem 98 1994 11623 11627
-
(1994)
J. Phys. Chem
, vol.98
, pp. 11623-11627
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
11
-
-
6944251055
-
Note on an Approximation Treatment for Many Electron Systems
-
C. Møller, M.S. Plesset Note on an Approximation Treatment for Many Electron Systems Phys. Rev. 46 1934 618 622
-
(1934)
Phys. Rev.
, vol.46
, pp. 618-622
-
-
Møller, C.1
Plesset, M.S.2
-
12
-
-
0000434086
-
+ Ions. a Comparative G2(MP2) Ab Initio and Density Functional Theory Study
-
+ Ions. A Comparative G2(MP2) Ab Initio and Density Functional Theory Study J. Phys. Chem. A 102 1998 4703 4713
-
(1998)
J. Phys. Chem. a
, vol.102
, pp. 4703-4713
-
-
Tureček, F.1
-
13
-
-
0000570165
-
Dissociation Energies and Kinetics of Aminopyrimidinium Radicals by ab Initio and Density Functional Theory
-
F. Tureček, J.K. Wolken Dissociation Energies and Kinetics of Aminopyrimidinium Radicals by ab Initio and Density Functional Theory J. Phys. Chem. A 103 1999 1905 1912
-
(1999)
J. Phys. Chem. a
, vol.103
, pp. 1905-1912
-
-
Tureček, F.1
Wolken, J.K.2
-
14
-
-
0038111889
-
Distinction of Isomeric Pyridyl Cations and Radicals by Neutralization-Reionization Mass Spectrometry, ab Initio and Density Functional Theory Calculations
-
F. Tureček, J.K. Wolken, M. Sadílek Distinction of Isomeric Pyridyl Cations and Radicals by Neutralization-Reionization Mass Spectrometry, ab Initio and Density Functional Theory Calculations Eur. Mass Spectrom 4 1998 321 332
-
(1998)
Eur. Mass Spectrom
, vol.4
, pp. 321-332
-
-
Tureček, F.1
Wolken, J.K.2
Sadílek, M.3
-
15
-
-
0344731439
-
Heterocyclic Radicals in the Gas Phase. An Experimental and Computational Study of 3-Hydroxypyridinium Radicals and Cations
-
J.K. Wolken, F. Tureček Heterocyclic Radicals in the Gas Phase. An Experimental and Computational Study of 3-Hydroxypyridinium Radicals and Cations J. Am. Chem. Soc 121 1999 6010 6018
-
(1999)
J. Am. Chem. Soc
, vol.121
, pp. 6010-6018
-
-
Wolken, J.K.1
Tureček, F.2
-
16
-
-
0001434689
-
Modeling Nucleobase Radicals in the Gas Phase. Experimental and Computational Study of 2-Hydroxypyridinium and 2(1H)-Pyridone Radicals
-
J.K. Wolken, F. Tureček Modeling Nucleobase Radicals in the Gas Phase. Experimental and Computational Study of 2-Hydroxypyridinium and 2(1H)-Pyridone Radicals J. Phys. Chem. A 103 1999 6268 6281
-
(1999)
J. Phys. Chem. a
, vol.103
, pp. 6268-6281
-
-
Wolken, J.K.1
Tureček, F.2
-
18
-
-
0038756502
-
Hydrogen Atom Adducts to Nitrobenzene: Formation of the Phenylnitronic Radical in the Gas Phase and Energetics of Wheland Intermediates
-
M. Polášek, F. Tureček Hydrogen Atom Adducts to Nitrobenzene Formation of the Phenylnitronic Radical in the Gas Phase and Energetics of Wheland Intermediates J. Am. Chem. Soc 122 2000 9511 9524
-
(2000)
J. Am. Chem. Soc
, vol.122
, pp. 9511-9524
-
-
Polášek, M.1
Tureček, F.2
-
19
-
-
0033958872
-
Is the Acetate Anion Stabilized by Resonance or Electrostatics? a Systematic Structural Comparison
-
P.R. Rablen Is the Acetate Anion Stabilized by Resonance or Electrostatics? A Systematic Structural Comparison J. Am. Chem. Soc. 122 2000 357 368
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 357-368
-
-
Rablen, P.R.1
-
20
-
-
0037467147
-
Are the Enolates of Amides and Esters Stabilized by Electrostatics
-
P.R. Rablen, K.H. Bentrup Are the Enolates of Amides and Esters Stabilized by Electrostatics J. Am. Chem. Soc 125 2003 2142 2147
-
(2003)
J. Am. Chem. Soc
, vol.125
, pp. 2142-2147
-
-
Rablen, P.R.1
Bentrup, K.H.2
-
22
-
-
0000122016
-
A Full Coupled-Cluster Singles and Doubles Model. the Inclusion of Disconnected Triples
-
G.D. Purvis, R.J. Bartlett A Full Coupled-Cluster Singles and Doubles Model. The Inclusion of Disconnected Triples J. Chem. Phys. 76 1982 1910 1918
-
(1982)
J. Chem. Phys.
, vol.76
, pp. 1910-1918
-
-
Purvis, G.D.1
Bartlett, R.J.2
-
23
-
-
84962407635
-
Molecular Properties in Solution Described with a Continuum Solvation Model
-
J. Tomasi, R. Cammi, B. Mennucci, C. Cappelli, S. Corni Molecular Properties in Solution Described with a Continuum Solvation Model Phys. Chem. Chem. Phys 4 2002 5697 5712
-
(2002)
Phys. Chem. Chem. Phys
, vol.4
, pp. 5697-5712
-
-
Tomasi, J.1
Cammi, R.2
Mennucci, B.3
Cappelli, C.4
Corni, S.5
-
24
-
-
84961986752
-
New Developments in the Polarizable Continuum Model for Quantum Mechanical and Classical Calculations on Molecules in Solution
-
M. Cossi, G. Scalmani, N. Rega, V. Barone New Developments in the Polarizable Continuum Model for Quantum Mechanical and Classical Calculations on Molecules in Solution J. Chem. Phys 117 2002 43 54
-
(2002)
J. Chem. Phys
, vol.117
, pp. 43-54
-
-
Cossi, M.1
Scalmani, G.2
Rega, N.3
Barone, V.4
-
25
-
-
84961981991
-
A New Definition of Cavities for the Computation of Solvation Free Energies by the Polarizable Continuum Model
-
V. Barone, M. Cossi, J. Tomasi A New Definition of Cavities for the Computation of Solvation Free Energies by the Polarizable Continuum Model J. Chem. Phys. 107 1997 3210 3221
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 3210-3221
-
-
Barone, V.1
Cossi, M.2
Tomasi, J.3
-
27
-
-
2642589025
-
Sulfur Oxyacids and Radicals in the Gas Phase. a Variable-Time Neutralization-Photoexcitation-Reionization Mass Spectrometric and ab Initio/RRKM Study
-
A.J. Frank, M. Sadílek, J.G. Ferrier, F. Tureček Sulfur Oxyacids and Radicals in the Gas Phase. A Variable-Time Neutralization- Photoexcitation-Reionization Mass Spectrometric and ab Initio/RRKM Study J. Am. Chem. Soc. 119 1997 12343 12353
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 12343-12353
-
-
Frank, A.J.1
Sadílek, M.2
Ferrier, J.G.3
Tureček, F.4
-
28
-
-
0003847964
-
Transition-State Theory Rate Constants for Association Reactions Without Potential Energy Barriers
-
M.N.R. Ashfold J.E. Baggott Royal Society of Chemistry London
-
W.L. Hase, D.M. Wardlaw Transition-State Theory Rate Constants for Association Reactions Without Potential Energy Barriers M.N.R. Ashfold J.E. Baggott Advances in Gas-Phase Photochemistry and Kinetics, Bimolecular Collisions 1989 Royal Society of Chemistry London 171 207 Chap IV
-
(1989)
Advances in Gas-Phase Photochemistry and Kinetics, Bimolecular Collisions
, pp. 171-207
-
-
Hase, W.L.1
Wardlaw, D.M.2
-
29
-
-
11744336402
-
Variational Unimolecular Rate Theory
-
W.L. Hase Variational Unimolecular Rate Theory Acc. Chem. Res. 16 1983 258 264
-
(1983)
Acc. Chem. Res.
, vol.16
, pp. 258-264
-
-
Hase, W.L.1
-
30
-
-
0041705985
-
Neutralization-Reionization of Ions Produced by Electrospray. Instrument Design and Initial Data
-
J.L. Seymour, E.A. Syrstad, C.C. Langley, F. Tureček Neutralization-Reionization of Ions Produced by Electrospray. Instrument Design and Initial Data Int. J. Mass Spectrom. 228 2003 687 702
-
(2003)
Int. J. Mass Spectrom.
, vol.228
, pp. 687-702
-
-
Seymour, J.L.1
Syrstad, E.A.2
Langley, C.C.3
Tureček, F.4
-
31
-
-
0034248145
-
Protonation of Nucleic Acid Bases. a Comprehensive Post-Hartree-Fock Study of the Energetics and Proton Affinities
-
Y. Podolyan, L. Gorb, J. Leszczynski Protonation of Nucleic Acid Bases. A Comprehensive Post-Hartree-Fock Study of the Energetics and Proton Affinities J. Phys. Chem. A 104 2000 7346 7352
-
(2000)
J. Phys. Chem. a
, vol.104
, pp. 7346-7352
-
-
Podolyan, Y.1
Gorb, L.2
Leszczynski, J.3
-
32
-
-
4243459367
-
Molecular Orbital Study of the Protonation of DNA Bases
-
J.E. Del Bene Molecular Orbital Study of the Protonation of DNA Bases J. Phys. Chem 87 1983 367 371
-
(1983)
J. Phys. Chem
, vol.87
, pp. 367-371
-
-
Del Bene, J.E.1
-
33
-
-
0000074439
-
Nonempirical SCF MO Studies on the Protonation of Biopolymer Constituents. II. Protonation of Adenine, Guanine, and Their Tautomeric Forms
-
P.G. Mezey Nonempirical SCF MO Studies on the Protonation of Biopolymer Constituents. II. Protonation of Adenine, Guanine, and Their Tautomeric Forms Theor. Chim. Acta 54 1980 251 258
-
(1980)
Theor. Chim. Acta
, vol.54
, pp. 251-258
-
-
Mezey, P.G.1
-
34
-
-
0002363591
-
Molecular Electrostatic Potentials for the Nucleic Acid Bases. Adenine, Thymine, and Cytosine
-
R. Bonaccorsi, A. Pullman, E. Scrocco, J. Tomasi Molecular Electrostatic Potentials for the Nucleic Acid Bases. Adenine, Thymine, and Cytosine Theor. Chim. Acta 24 1972 51 60
-
(1972)
Theor. Chim. Acta
, vol.24
, pp. 51-60
-
-
Bonaccorsi, R.1
Pullman, A.2
Scrocco, E.3
Tomasi, J.4
-
37
-
-
0031127296
-
If the Ionization Mechanism in Fast-Atom Bombardment Involves Ion/Molecule Reactions, What are the Reagent Ions? the Time Dependence of Fast-Atom Bombardment Mass Spectra and Parallels to Chemical Ionization
-
G. Szekely, J. Allison If the Ionization Mechanism in Fast-Atom Bombardment Involves Ion/Molecule Reactions, What are the Reagent Ions? The Time Dependence of Fast-Atom Bombardment Mass Spectra and Parallels to Chemical Ionization J. Am. Soc. Mass Spectrom. 8 1997 337 351
-
(1997)
J. Am. Soc. Mass Spectrom.
, vol.8
, pp. 337-351
-
-
Szekely, G.1
Allison, J.2
-
38
-
-
0000612225
-
Proton Transfer, Acid-Base Catalysis, and Enzymic Hydrolysis. I. Elementary Processes
-
M. Eigen Proton Transfer, Acid-Base Catalysis, and Enzymic Hydrolysis. I. Elementary Processes Angew. Chem. 75 1963 489 508
-
(1963)
Angew. Chem.
, vol.75
, pp. 489-508
-
-
Eigen, M.1
-
39
-
-
12044253267
-
From Ions in Solution to Ions in the Gas Phase - The Mechanism of Electrospray Mass Spectrometry
-
P. Kebarle, L. Tang From Ions in Solution to Ions in the Gas Phase - the Mechanism of Electrospray Mass Spectrometry Anal. Chem. 65 1993 972A 986A
-
(1993)
Anal. Chem.
, vol.65
-
-
Kebarle, P.1
Tang, L.2
-
40
-
-
0000863112
-
Acidity Determination in Droplets Formed by Electrospraying Methanol-Water Solutions
-
C.L. Gatlin, F. Tureček Acidity Determination in Droplets Formed by Electrospraying Methanol-Water Solutions Anal. Chem. 66 1994 712 718
-
(1994)
Anal. Chem.
, vol.66
, pp. 712-718
-
-
Gatlin, C.L.1
Tureček, F.2
-
41
-
-
1342323567
-
Correlated ab Initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment, and in Aqueous Solution. Part 3. Adenine
-
M. Hanus, M. Kabeláč, J. Rejnek, F. Ryjáček, P. Hobza Correlated ab Initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment, and in Aqueous Solution. Part 3. Adenine J. Phys. Chem. B 108 2004 2087 2097
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 2087-2097
-
-
Hanus, M.1
Kabeláč, M.2
Rejnek, J.3
Ryjáček, F.4
Hobza, P.5
-
44
-
-
84986848263
-
Time-Resolved Appearance Energies, Breakdown Graphs, and Mass Spectra; The Elusive Kinetic Shift
-
C. Lifshitz Time-Resolved Appearance Energies, Breakdown Graphs, and Mass Spectra; the Elusive Kinetic Shift Mass Spectrom. Rev. 1 1982 309 348
-
(1982)
Mass Spectrom. Rev.
, vol.1
, pp. 309-348
-
-
Lifshitz, C.1
|