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Articles in Scholarly Journals [Incomplete List]

1. Proton catalyzed hydrolytic deamination of cytosine: a computational study
   Theoretical Chemistry Accounts, 2008
2. Theoretical Study of the Reaction of Vitamin B6 with1O2
   Chemistry - A European Journal, vol. 13, no. 16, pp. 4636–4642, 2007
3. Theoretical study of 5-aminolevulinic acid (5ALA) and some pharmaceutically important derivatives
   Chemical Physics Letters, vol. 434, no. 1-3, pp. 101–106, 2007
4. Theoretical prediction of binding modes and hot sequences for allopsoralen-DNA interaction
   Chemical Physics Letters, 2007
5. Mechanism of Photoinduced Decomposition of Ketoprofen
   Journal of Medicinal Chemistry, vol. 50, no. 8, pp. 1735–1743, 2007
6. Radical-Induced Damage in 3'dTMP - Insights into a Mechanism for DNA Strand Cleavage
   Journal of Chemical Theory and Computation, vol. 3, no. 3, pp. 803–810, 2007
7. Endohedral (X@ZniSi)i=4-160,± Nanoclusters, X = Li, Na, K, Cl, Br
   Journal of Physical Chemistry C, vol. 111, no. 9, pp. 3560–3565, 2007
8. Electron-Transfer Induced Repair of 6-4 Photoproducts in DNA: A Computational Study
   Journal of Physical Chemistry A, vol. 111, no. 12, pp. 2351–2361, 2007
9. Theoretical Assessment of Naphazoline Redoxchemistry and Photochemistry
   Journal of Physical Chemistry B, vol. 111, no. 15, pp. 3977–3981, 2007
10. Metal Ion Dependent Adhesion Sites in Integrins: A Combined DFT and QMC Study on Mn2+
    Journal of Physical Chemistry B, vol. 111, no. 30, pp. 9099–9103, 2007
11. Effects of OH Radical Addition on Proton Transfer in the Guanine-Cytosine Base Pair
    Journal of Physical Chemistry B, vol. 111, no. 23, pp. 6571–6576, 2007
12. •H Atom and •OH Radical Reactions with 5-Methylcytosine
    Journal of Physical Chemistry A, vol. 111, no. 37, pp. 8968–8972, 2007
13. New Solids Based on B12N12 Fullerenes
    Journal of Physical Chemistry C, vol. 111, no. 36, pp. 13354–13360, 2007
14. Theoretical Study of Ibuprofen Phototoxicity
    Journal of Physical Chemistry B, vol. 111, no. 46, pp. 13345–13352, 2007
15. Theoretical Modeling of Hydroxyl-Radical-Induced Lipid Peroxidation Reactions
    Journal of Physical Chemistry B, vol. 111, no. 20, pp. 5684–5693, 2007
16. Hydrogen abstraction from deoxyribose by a neighbouring uracil-5-yl radical
    Physical Chemistry Chemical Physics, vol. 9, no. 45, p. 5975, 2007
17. Photophysics, photochemistry, and reactivity: Molecular aspects of perylenequinone reactions
    Photochemical & Photobiological Sciences, vol. 6, no. 10, p. 1089, 2007
18. Theoretical Study of Sequence Selectivity and Preferred Binding Mode of Psoralen with DNA
    Research Letters in Physical Chemistry, vol. 2007, Article ID 60623, 5 pages, 2007
19. Permeability of Psoralen Derivatives in Lipid Membranes
    Biophysical Journal, vol. 91, no. 7, pp. 2464–2474, 2006
20. Protein-bound chromophores astaxanthin and phytochromobilin: excited state quantum chemical studies
    Physical Chemistry Chemical Physics, vol. 8, no. 35, p. 4053, 2006
21. Electronic excitation energies of ZniSi nanoparticles
    Nanotechnology, vol. 17, no. 16, pp. 4100–4105, 2006
22. Journal of Physical Chemistry A, vol. 110, no. 48, pp. 13068–13072, 2006
23. Journal of Medicinal Chemistry, vol. 49, no. 25, pp. 7366–7372, 2006
24. The Journal of Physical Chemistry B, vol. 110, no. 14, pp. 7556–7562, 2006
25. Journal of Physical Chemistry B, vol. 110, no. 33, pp. 16774–16780, 2006
26. Journal of Physical Chemistry B, vol. 110, no. 46, pp. 23583–23589, 2006
27. Effects of halogen substitution on the photochemical properties of hypericin
    Journal of Photochemistry and Photobiology A: Chemistry, vol. 178, no. 1, pp. 41–49, 2006
28. Resonance Structures of the Amide Bond: The Advantages of Planarity
    Chemistry - A European Journal, vol. 12, no. 27, pp. 7215–7224, 2006
29. Sandwich Complexes Based on the “All-Metal” Al42- Aromatic Ring
    Chemistry - A European Journal, vol. 12, no. 17, pp. 4495–4502, 2006
30. Theoretical study of the tandem cross-linkage lesion in DNA
    Chemical Physics Letters, vol. 417, no. 4-6, pp. 303–308, 2006
31. Theoretical characterization of aflatoxins and their phototoxic reactions
    Chemical Physics Letters, vol. 422, no. 4-6, pp. 328–333, 2006
32. Second International Theoretical Biophysics Symposium, Örebro University, Sweden, June 28–July 1, 2005
    International Journal of Quantum Chemistry, vol. 107, no. 2, pp. 259–260, 2006
33. Solvating, manipulating, damaging, and repairing DNA in a computer
    International Journal of Quantum Chemistry, vol. 107, no. 2, pp. 279–291, 2006
34. Theoretical study of hypericin
    Journal of Photochemistry and Photobiology A: Chemistry, vol. 172, no. 3, pp. 293–299, 2005
35. Influence of C5-methylation of cytosine on the formation of cyclobutane pyrimidine dimers
    Chemical Physics Letters, vol. 401, no. 1-3, pp. 99–103, 2005
36. Non-enzymatic oxidation of NADH by quinones
    Chemical Physics Letters, vol. 414, no. 1-3, pp. 243–247, 2005
37. Computational evidence in favor of a protonated chromophore in the photoactivation of phytochrome
    Chemical Physics Letters, vol. 416, no. 1-3, pp. 83–88, 2005
38. Theoretical methods that help understanding the structure and reactivity of gas phase ions
    International Journal of Mass Spectrometry, vol. 240, no. 1, pp. 37–99, 2005
39. The Journal of Physical Chemistry B, vol. 109, no. 21, pp. 11006–11015, 2005
40. The Journal of Physical Chemistry A, vol. 109, no. 25, pp. 5677–5682, 2005
41. The Journal of Physical Chemistry B, vol. 109, no. 24, pp. 12195–12205, 2005
42. Response to “Comment on ‘First principles electrochemistry: Electrons and protons reacting as independent ions’?” [J. Chem. Phys. 122, 087103 (2005)]
    The Journal of Chemical Physics, vol. 122, no. 8, p. 087104, 2005
43. Photoreaction of Skin-sensitizing Trimethyl Psoralen with Lipid Membrane Models
    Photochemistry and Photobiology, vol. 81, no. 5, p. 1153, 2005
44. Dehydration of Ribonucleotides Catalyzed by Ribonucleotide Reductase: The Role of the Enzyme
    Biophysical Journal, vol. 90, no. 6, pp. 2109–2119, 2005
45. Molecular dynamics study of lignin constituents in water
    Holzforschung, vol. 59, no. 3, pp. 253–262, 2005
46. Oxidation pathways of adenine and guanine in aqueous solution from first principles electrochemistry
    Physical Chemistry Chemical Physics, vol. 6, no. 19, p. 4707, 2004
47. Activation of anti-cancer drug cisplatin -- is the activated complex fully aquated?
    Molecular Physics, vol. 102, no. 23-24, pp. 2537–2544, 2004
48. Phytochromobilin C15-Z,syn? C15-E,anti isomerization: concerted or stepwise?
    Physical Chemistry Chemical Physics, vol. 6, no. 21, p. 5066, 2004
49. First principles electrochemical study of redox events in DNA bases and chemical repair in aqueous solution
    Physical Chemistry Chemical Physics, vol. 6, no. 9, p. 2426, 2004
50. Conformational dependence of the electronic absorption by astaxanthin and its implications for the bathochromic shift in crustacyanin
    Physical Chemistry Chemical Physics, vol. 6, no. 16, p. 4190, 2004
51. The Journal of Physical Chemistry B, vol. 108, no. 23, pp. 8036–8042, 2004
52. The Journal of Physical Chemistry B, vol. 108, no. 36, pp. 13831–13838, 2004
53. New insights into a critical biological control step of the mechanism of Ribonucleotide reductase
    Journal of Molecular Structure: THEOCHEM, vol. 709, no. 1-3, pp. 53–65, 2004
54. Introduction
    International Journal of Quantum Chemistry, vol. 98, no. 4, pp. 343–343, 2004
55. Theoretical study of hydrogenation of thiouracils and their base pairs with adenine
    International Journal of Quantum Chemistry, vol. 99, no. 5, pp. 841–853, 2004
56. Ribonucleotide activation by enzyme ribonucleotide reductase: Understanding the role of the enzyme
    Journal of Computational Chemistry, vol. 25, no. 16, pp. 2031–2037, 2004
57. Photo-oxidation of lipids by singlet oxygen: a theoretical study
    Chemical Physics Letters, vol. 398, no. 4-6, pp. 336–342, 2004
58. On the bathochromic shift of the absorption by astaxanthin in crustacyanin: a quantum chemical study
    Chemical Physics Letters, vol. 375, no. 1-2, pp. 30–38, 2003
59. Theoretical study of phototoxic reactions of psoralens
    Journal of Photochemistry and Photobiology A: Chemistry, vol. 154, no. 2-3, pp. 235–243, 2003
60. The Journal of Physical Chemistry B, vol. 107, no. 24, pp. 5751–5757, 2003
61. On the Formation of Cyclobutane Pyrimidine Dimers in UV-irradiated DNA: Why are Thymines More Reactive?¶
    Photochemistry and Photobiology, vol. 78, no. 2, p. 159, 2003
62. Spin Distribution in Dehydrogenated Coniferyl Alcohol and Associated Dilignol Radicals
    Holzforschung, vol. 57, no. 1, pp. 59–61, 2003
63. A Density Functional Theory Study of Coniferyl Alcohol Intermonomeric Cross Linkages in Lignin - Three-Dimensional Structures, Stabilities and the Thermodynamic Control Hypothesis
    Holzforschung, vol. 57, no. 2, pp. 150–164, 2003
64. Formation of ?-O-4 Lignin Models -A Theoretical Study
    Holzforschung, vol. 57, no. 5, pp. 466–478, 2003
65. First principles electrochemistry: Electrons and protons reacting as independent ions
    The Journal of Chemical Physics, vol. 117, no. 22, p. 10193, 2002
66. Journal of the American Chemical Society, vol. 124, no. 11, pp. 2753–2761, 2002
67. Reaction mechanism of thymine dimer formation in DNA induced by UV light
    Journal of Photochemistry and Photobiology A: Chemistry, vol. 152, no. 1-3, pp. 95–101, 2002
68. The reduction of ribonucleotides catalyzed by the enzyme ribonucleotide reductase
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 108, no. 6, pp. 352–364, 2002
69. B3LYP studies of the formation of neutral tyrosyl radical Yz? and regeneration of neutral tyrosine Yz in PSII
    International Journal of Quantum Chemistry, vol. 83, no. 3-4, pp. 220–229, 2001
70. Theoretical studies of electron and hydrogen transfer reactions between semiquinone radicals and oxygen
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 106, no. 1-2, pp. 158–162, 2001
71. A theoretical study of 5-halouracils: electron affinities, ionization potentials and dissociation of the related anions
    Chemical Physics Letters, vol. 343, no. 1-2, pp. 151–158, 2001
72. Molecular dynamics simulations of plastoquinone in solution
    Molecular Physics, vol. 99, no. 3, pp. 247–253, 2001
73. Molecular dynamics simulations of ubiquinone; a survey over torsional potentials and hydrogen bonds
    Molecular Physics, vol. 99, no. 21, pp. 1795–1804, 2001
74. The Journal of Physical Chemistry B, vol. 104, no. 4, pp. 848–855, 2000
75. Journal of the American Chemical Society, vol. 122, no. 33, pp. 8031–8036, 2000
76. The Journal of Physical Chemistry B, vol. 104, no. 39, pp. 9343–9350, 2000
77. The Journal of Physical Chemistry A, vol. 104, no. 40, pp. 9144–9152, 2000
78. Journal of the American Chemical Society, vol. 122, no. 41, pp. 10126–10132, 2000
79. Substituent effects on OH bond strength and hyperfine properties of phenol, as model for modified tyrosyl radicals in proteins
    International Journal of Quantum Chemistry, vol. 76, no. 6, pp. 714–723, 2000
80. Electron affinities and ionization potentials of nucleotide bases
    Chemical Physics Letters, vol. 322, no. 1-2, pp. 129–135, 2000
81. Tyrosyl radical in galactose oxidase not strongly perturbed by cysteine cross-link
    Chemical Physics Letters, vol. 313, no. 1-2, pp. 374–378, 1999
82. The Journal of Physical Chemistry B, vol. 103, no. 43, pp. 9219–9230, 1999
83. The Journal of Physical Chemistry A, vol. 103, no. 19, pp. 3745–3749, 1999
84. The Journal of Physical Chemistry A, vol. 103, no. 9, pp. 1283–1290, 1999
85. The Journal of Physical Chemistry B, vol. 103, no. 26, pp. 5598–5607, 1999
86. A combined quantum mechanics and molecular dynamics study of small Jahn–Teller distorted hydrocarbons: Another difficult test for density-functional theory
    The Journal of Chemical Physics, vol. 110, no. 24, p. 12059, 1999
87. Methylene imino radical H2CN : matrix isolation ESR and density functional theory study
    Molecular Physics, vol. 96, no. 6, pp. 993–1000, 1999
88. Cleavage of neutral alkenes and alkene radical cations; hybrid Hartree-Fock/density functional theory results
    Canadian Journal of Chemistry, vol. 76, no. 12, pp. 1817–1826, 1998
89. Solvation and conformational dynamics of dicarboxylic suberic acid
    The Journal of Chemical Physics, vol. 109, no. 6, p. 2403, 1998
90. The calculation of accurate [sup 17]O hyperfine coupling constants in the hydroxyl radical: A difficult problem for current quantum chemical methods
    The Journal of Chemical Physics, vol. 109, no. 21, p. 9451, 1998
91. The Journal of Physical Chemistry A, vol. 102, no. 6, pp. 1005–1017, 1998
92. On the local structure of the glycyl radical in different enzymes
    Journal of the Chemical Society, Perkin Transactions 2, no. 2, pp. 305–308, 1998
93. The reaction between aluminium and dimethyl ether Comparative study of density functional theory and EPR results
    Journal of the Chemical Society, Faraday Transactions, vol. 94, no. 6, pp. 777–782, 1998
94. The Journal of Physical Chemistry B, vol. 102, no. 51, pp. 10622–10629, 1998
95. The Journal of Physical Chemistry B, vol. 102, no. 51, pp. 10602–10614, 1998
96. The Journal of Physical Chemistry B, vol. 102, no. 46, pp. 9332–9343, 1998
97. The Journal of Physical Chemistry B, vol. 102, no. 39, pp. 7674–7686, 1998
98. The Journal of Physical Chemistry B, vol. 102, no. 38, pp. 7484–7491, 1998
99. The Journal of Physical Chemistry B, vol. 102, no. 27, pp. 5369–5377, 1998
100. Journal of the American Chemical Society, vol. 120, no. 32, pp. 8051–8054, 1998
101. Journal of the American Chemical Society, vol. 120, no. 44, pp. 11449–11455, 1998
102. Formation of 2-hexene by cationic dimerization of propene: an ab initio and density functional theory study
     Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 97, no. 1-4, pp. 277–282, 1997
103. Investigation of M?ssbauer parameters for a set of iodine compounds using gradient-corrected density functional theory
     International Journal of Quantum Chemistry, vol. 63, no. 2, pp. 575–583, 1997
104. The Journal of Physical Chemistry A, vol. 101, no. 7, pp. 1352–1359, 1997
105. The Journal of Physical Chemistry A, vol. 101, no. 26, pp. 4814–4820, 1997
106. The Journal of Physical Chemistry B, vol. 101, no. 47, pp. 9811–9819, 1997
107. The Journal of Physical Chemistry A, vol. 101, no. 49, pp. 9496–9504, 1997
108. Evaluation of the performance of non-local and hybrid density functional theory methods for pi-radical hyperfine structures
     Molecular Physics, vol. 91, no. 5, pp. 827–834, 1997
109. Calculation of the hyperfine constants of phosphorus-containing radicals
     Molecular Physics, vol. 91, no. 3, pp. 537–550, 1997
110. Density functional theory investigation of hyperfine coupling constants in peroxyl radicals
     The Journal of Chemical Physics, vol. 106, no. 18, p. 7738, 1997
111. Structure and dynamics of the silacyclobutane radical cation, studied by ab initio and density functional theory and electron spin resonance spectroscopy
     The Journal of Chemical Physics, vol. 107, no. 2, p. 297, 1997
112. Hybrid DFT-MD simulations of geometry and hyperfine structure of the CCH radical in argon matrices at low temperatures
     The Journal of Chemical Physics, vol. 105, no. 18, p. 8195, 1996
113. The Journal of Physical Chemistry, vol. 100, no. 13, pp. 5274–5280, 1996
114. The Journal of Physical Chemistry, vol. 100, no. 20, pp. 8408–8417, 1996
115. Some calculated properties of phenylphosphinidene (C6H5P)
     Chemical Physics Letters, vol. 254, no. 5-6, pp. 307–313, 1996
116. Journal of Organic Chemistry, vol. 61, no. 19, pp. 6739–6743, 1996
117. Journal of Physical Chemistry, vol. 99, no. 2, pp. 623–629, 1995
118. Density functional theory study of small alkali-metal cluster radicals
     Journal of the Chemical Society, Faraday Transactions, vol. 91, no. 24, p. 4343, 1995
119. Internal motion and the tunneling rates of CH+4 and CD+4
     The Journal of Chemical Physics, vol. 103, no. 18, p. 8166, 1995
120. Re-examination of the hyperfine structure of 14NH2
     The Journal of Chemical Physics, vol. 102, no. 9, p. 3674, 1995
121. On the accuracy of gradient corrected density functional methods for transition metal complexes
     The Journal of Chemical Physics, vol. 102, no. 2, p. 872, 1995
122. Accurate density functional theory study of cationic magnesium clusters and Mg+–rare gas interactions
     The Journal of Chemical Physics, vol. 103, no. 3, p. 1050, 1995
123. The hyperfine structures of small radicals from density functional calculations
     The Journal of Chemical Physics, vol. 100, no. 7, p. 5066, 1994
124. Journal of Physical Chemistry, vol. 98, no. 3, pp. 792–799, 1994
125. Journal of Physical Chemistry, vol. 98, no. 7, pp. 1844–1850, 1994
126. Symmetry breaking in charge-transfer compounds. The effects of electric fields and substituents on the properties of bipyrazine cations
     Molecular Engineering, vol. 4, no. 4, pp. 339–352, 1994
127. Journal of Physical Chemistry, vol. 97, no. 46, pp. 11969–11973, 1993
128. Journal of Physical Chemistry, vol. 97, no. 49, pp. 12737–12741, 1993
129. Journal of Physical Chemistry, vol. 97, no. 49, pp. 12742–12744, 1993
130. Journal of Physical Chemistry, vol. 97, no. 47, pp. 12215–12219, 1993
131. Journal of the American Chemical Society, vol. 115, no. 8, pp. 3244–3249, 1993
132. Journal of the American Chemical Society, vol. 115, no. 15, pp. 6896–6900, 1993
133. Density functional calculations of isotropic hyperfine coupling constants of radical cations
     The Journal of Chemical Physics, vol. 99, no. 12, p. 9756, 1993
134. Electronic structure of heavily doped polyacetylene
     Physical Review B, vol. 46, no. 24, pp. 15833–15843, 1992
135. Journal of the American Chemical Society, vol. 114, no. 12, pp. 4532–4535, 1992
136. Semiempirical MNDO/ZINDO study of linker effects on charge transfer in nitrobenzyl-substituted tetramethyl-fulvalenes
     Molecular Engineering, vol. 2, no. 3, pp. 273–286, 1992
137. Charge-transfer processes in bipyrazine and bi-(N-methylpyridine): A semiempirical MO study
     Molecular Engineering, vol. 2, no. 1, pp. 1–16, 1992
138. Journal of the American Chemical Society, vol. 113, no. 20, pp. 7508–7512, 1991
139. Linear-muffin-tin-orbital method for helical polymers: A detailed study of trans-polyacetylene
     Physical Review B, vol. 44, no. 23, pp. 12713–12736, 1991
140. Structure of the azetidine radical cation and the neutral azetidin-1-yl radical. An ab initio and electron paramagnetic resonance study
     Journal of the Chemical Society, Faraday Transactions, vol. 87, no. 8, p. 1083, 1991
141. Theoretical study of the hex-3-ene radical cation
     Journal of the Chemical Society, Faraday Transactions, vol. 86, no. 19, p. 3287, 1990
142. Journal of Physical Chemistry, vol. 94, no. 21, pp. 8081–8090, 1990
143. Coincidence electronics for the circular ring transaxial positron camera?
     Nuclear Instruments and Methods, vol. 148, no. 2, pp. 415–423, 1978
144. Efficiency optimization analysis for dynamic function studies with 3-D transaxial positron cameras
     Computers in Biology and Medicine, vol. 6, no. 4, pp. 361–372, 1976
145. On the use of tin-loaded plastic scintillators in Mössbauer spectroscopy
     Nuclear Instruments and Methods, vol. 123, no. 1, pp. 199–201, 1975
146. Comparative studies on plastic scintillators — applications to low energy high rate photon detection
     Nuclear Instruments and Methods, vol. 122, pp. 373–376, 1974