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- Retired Professor
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Klein, Douglas Professor
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Overview
Publications
selected publications
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academic article
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Ona, O. B., Ferrer, M., Alcoba, D. R., Torre, A., Lain, L., Massaccesi, G., ... Oliva-Enrich, J. M.
(2023).
A quantum-chemical study of boro-fullerenes B60H60, B60F30H30, and B60F60. Computational and Theoretical Chemistry.
1220, 113987-113987.
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Mandal, B., & Klein, D. J.
(2022).
Dendrimer eigen-characteristics. Journal of Mathematical Chemistry.
60(7), 1131-1162.
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Klein, D. J., & Rodriguez-Velazquez, J. A.
(2022).
Protection of Lexicographic Product Graphs. Discussiones Mathematicae: Graph Theory.
42(1), 139-158.
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Cheranovskii, V. O., Slavin, V. V., & Klein, D. J.
(2021).
Quantum phase transitions in frustrated 1D Heisenberg spin systems. Low Temperature Physics.
47(6), 443-448.
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Sadurní, E., Leyvraz, F., Stegmann, T., Seligman, T. H., & Klein, D. J..
(2021).
Hidden duality and accidental degeneracy in cycloacene and Möbius cycloacene. Journal of Mathematical Physics.
62(5), 052102-052102.
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Klein, D. J., Ferrer, M., Elguero, J., Bytautas, L., & Oliva-Enrich, J. M.
(2021).
Hückeloid model for planar boranes. Theoretical Chemistry Accounts.
140(6), 55.
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Cheranovskii, V. O., Slavin, V. V., & Klein, D. J.
(2021).
Quantum-phase transitions in1DHeisenberg spin systems. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
121(5),
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Klein, D. J., Ortiz, Y. P., & Bytautas, L.
(2020).
Conjugated-carbon nanostructures: Emergences. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
120(22),
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Oliva‐Enrich, J. M., Kondo, T., Alkorta, I., Elguero, J., & Klein, D. J..
(2020).
Diborane Concatenation Leads to New Planar Boron Chemistry. ChemPhysChem.
21(21), 2460-2467.
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Yang, Y., Wang, D., & Klein, D. J.
(2020).
A Relation Between Moore-Penrose Inverses of Hermitian Matrices and Its Application in Electrical Networks. Frontiers in Physics.
8, 239.
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Klein, D. J., Goswami, T., & Ortiz, Y. P.
(2020).
Translationally symmetric graphene strips. Journal of Mathematical Chemistry.
58(5), 1014-1024.
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Klein, D. J., & Mandal, B.
(2020).
"Pure-Polyhex" pi-Networks: Topo-Combinatorics. Croatica Chemica Acta.
93(4), 349-365.
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Klein, D. J., Rodriguez-Velazquez, J. A., & Yi, E.
(2020).
On the super domination number of graphs. 5(2), 83-96.
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Oliva-Enrich, J. M., & Klein, D. J.
(2019).
On the effect of charge and spin in He(q)@XnZ12−nH12( n−2) molecules, with X = {C, Si}, Z = {B, Al} and q = {0, + 1, + 2}, n = {0, 1}. Theoretical Chemistry Accounts.
138(8), 102.
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Goswami, T., Panda, A., & Klein, D. J.
(2019).
Spin-Density Localization in Graphene at Boundaries and at Vacancy Defects. Journal of Physical Chemistry C.
123(14), 9479-9485.
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Yang, Y., & Klein, D. J.
(2019).
Two-point resistances and random walks on stellated regular graphs. Journal of Physics A: Mathematical and Theoretical.
52(7), 075201-075201.
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Cheranovskii, V. O., Ezerskaya, E. V., Klein, D. J., & Tokarev, V. V.
(2018).
Finite Size Effects in Anisotropic u = a Hubbard Ladder Rings. Journal of Superconductivity and Novel Magnetism.
31(5), 1369-1373.
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Ortiz, Y. P., Klein, D. J., & Liebman, J. F.
(2018).
Paradigms and paradoxes. Tetrahedral units: dodecahedral super-structures. Structural Chemistry: computational and experimental studies of chemical and biological systems.
29(1), 89-96.
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Cheranovskii, V. O., Klein, D. J., Ezerskaya, E. V., & Tokarev, V. V.
(2017).
Validity of t-J approximation for extended Hubbard model with strong repulsion. Low Temperature Physics.
43(11), 1622-1625.
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Cheranovskii, V. O., Klein, D. J., Ezerskaya, E. V., & Tokarev, V. V.
(2017).
Validity of t–J approximation for extended Hubbard model with strong repulsion. Low Temperature Physics.
43(11), 1294-1297.
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Cheranovskii, V. O., Ezerskaya, E. V., Klein, D. J., & Tokarev, V. V.
(2017).
Lowest energy states of Hubbard ladder model with infinite electron repulsion. Computational and Theoretical Chemistry.
1116, 112-116.
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Ye, D., Yang, Y., Mandal, B., & Klein, D. J.
(2017).
Graph invertibility and median eigenvalues. Linear Algebra and Its Applications.
513, 304-323.
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Balaban, A. T., Ortiz, Y. P., Klein, D. J., & Bhattacharya, D.
(2016).
Energies for Cyclic and Acyclic Aggregations of Adamantane Sharing Six-membered Rings. Croatica Chemica Acta.
89(4), 463-470.
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Bhattacharya, D., Shil, S., Misra, A., Bytautas, L., & Klein, D. J.
(2016).
Toward Molecular Magnets of Organic Origin via Anion−π Interaction Involving m‑Aminyl Diradical: A Theoretical Study. Journal of Physical Chemistry A.
120(45), 9117-9130.
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Ortiz, Y., Bhatacharya, D., Klein, D. J., & Liebman, J. F.
(2016).
SUPER-MOLECULES. Revue roumaine du chimie.
61(4-5), 269-276.
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Bhattacharya, D., Klein, D. J., & Ortiz, Y.
(2016).
The astounding buckyball buckyball. CHEMICAL PHYSICS LETTERS.
647, 185-188.
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Balaban, A. T., Bhattacharya, D., Klein, D. J., & Ortiz, Y. P.
(2016).
Energies for Cyclic and Acyclic Aggregations of Adamantane and Diamantane Units Sharing Vertices, Edges, or Six-Membered Rings. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
116(2), 113-122.
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Bhattacharya, D., Shil, S., Misra, A., Bytautas, L., & Klein, D. J.
(2015).
Photomagnetic and Nonlinear Optical Properties in cis-trans Green Fluoroprotein Chromophore Coupled Bis-Imino Nitroxide Diradicals. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
115(21), 1561-1572.
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Shil, S., Bhattacharya, D., Misra, A., & Klein, D. J.
(2015).
A high-spin organic diradical as a spin filter. Physical Chemistry, Chemical Physics - PCCP.
17(36), 23378-23383.
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Bhattacharya, D., Klein, D. J., & Oliva, J. M.
(2015).
Carborane super-nano-tubes. CHEMICAL PHYSICS LETTERS.
634, 71-76.
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Klein, D. J., Yang, Y., & Ye, D.
(2015).
HOMO-LUMO gaps for sub-graphenic and sub-buckytubic species. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences.
471(2180), 20150183-20150183.
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Yang, Y., & Klein, D. J.
(2015).
A Note on the Kirchhoff and Additive Degree-Kirchhoff Indices of Graphs. Zeitschrift fur Naturforschung A.
70(6), 459-463.
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Bhattacharya, D., Shil, S., Misra, A., Bytautas, L., & Klein, D. J.
(2015).
Borazine: spin blocker or not?. Physical Chemistry, Chemical Physics - PCCP.
17(21), 14223-14237.
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Klein, D. J., & Mandal, B.
(2015).
Local Symmetries for Molecular Graphs. Match: Communications in Mathematical and in Computer Chemistry.
74(2), 247-258.
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Yang, Y., & Klein, D. J.
(2015).
Resistance distance-based graph invariants of subdivisions and triangulations of graphs. DISCRETE APPLIED MATHEMATICS.
181, 260-274.
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Yang, Y., & Klein, D. J.
(2014).
Comparison theorems on resistance distances and Kirchhoff indices of S, T-isomers. DISCRETE APPLIED MATHEMATICS.
175, 87-93.
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Yang, Y., & Klein, D. J.
(2014).
Resistance distances in composite graphs. Journal of Physics A: Mathematical and Theoretical.
47(37), 375203-375203.
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Ghosh, P., Klein, D. J., & Mandal, B.
(2014).
Analytical eigenspectra of alternant edge-weighted graphs of linear chains and cycles: some applications. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics.
112(16), 2093-2106.
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Bhattacharya, D., Shil, S., Goswami, T., Misra, A., & Klein, D. J.
(2014).
A note on second-order nonlinear optical response of high-spin bis-TEMPO diradicals with possible application. Computational and Theoretical Chemistry.
1039, 11-14.
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Bhattacharya, D., Panda, A., Misra, A., & Klein, D. J.
(2014).
Clar theory extended for polyacenes and beyond. Journal of Physical Chemistry A.
118(24), 4325-4338.
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Mandal, B., & Klein, D. J.
(2014).
Characteristic Polynomial Followed by Trigonometric Identity for Obtaining Analytical Eigenspectra of Some Weighted Graphs of Linear Chains and Cycles. Bulletin of the Chemical Society of Japan.
87(4), 491-497.
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Grassi, A., Lombardo, G. M., Angilella, G., March, N. H., Pucci, R., Klein, D. J., & Balaban, A. T.
(2014).
Fingerprints of antiaromaticity in the negative ion (Li3Al4)(-) via an ab initio quantum-chemical study of the equilibrium structure of the inhomogeneous electron liquid. Physics and Chemistry of Liquids.
52(2), 354-360.
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Rosenfeld, V. R., & Klein, D. J.
(2014).
An infinite family of graphs with a facile count of perfect matchings. DISCRETE APPLIED MATHEMATICS.
166, 210-214.
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Klein, D. J., & Rosenfeld, V.
(2014).
Forcing, Freedom, & Uniqueness in Graph Theory & Chemistry. Croatica Chemica Acta.
87(1), 49-59.
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Ayuela, A., Klein, D. J., & March, N. H.
(2013).
Neel Temperature of Antiferromagnets for Phase Transitions Driven by Spin-wave Interactions. Croatica Chemica Acta.
86(4), 463-467.
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Yang, Y., & Klein, D. J.
(2013).
A recursion formula for resistance distances and its applications. DISCRETE APPLIED MATHEMATICS.
161(16-17), 2702-2715.
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Bhattacharya, D., Shil, S., Goswami, T., Misra, A., Panda, A., & Klein, D. J.
(2013).
A theoretical study on magnetic properties of bis-TEMPO diradicals with possible application. Computational and Theoretical Chemistry.
1024, 15-23.
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Panda, A., Vijayakumar, S., Klein, D. J., & Ryzhov, A.
(2013).
Network of secondary-substituted adamantane amines. Journal of Physical Organic Chemistry.
26(11), 917-926.
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Klein, D. J., & Larson, C. E.
(2013).
Eigenvalues of saturated hydrocarbons. Journal of Mathematical Chemistry.
51(6), 1608-1618.
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Ivanciuc, O., Ivanciuc, T., & Klein, D. J.
(2013).
Flow network QSAR for the prediction of physicochemical properties by mapping an electrical resistance network onto a chemical reaction poset. Current Computer Aided-Drug Design.
9(2), 233-240.
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Rosenfeld, V. R., & Klein, D. J.
(2013).
Enumeration of substitutional isomers with restrictive mutual positions of ligands. II. Counts with restrictions on (sub)symmetry. Journal of Mathematical Chemistry.
51(1), 239-264.
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Rosenfeld, V. R., & Klein, D. J.
(2013).
Enumeration of substitutional isomers with restrictive mutual positions of ligands: I. Overall counts. Journal of Mathematical Chemistry.
51(1), 21-37.
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Klein, D. J.
(2013).
Mathematical Chemistry! Is It? And if so, What Is It?. Hyle : International Journal for Philosophy of Chemistry.
19(1), 35-85.
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Babic, D., Klein, D. J., & Smith, D. M.
(2013).
Staggered Benzenoid Pairs as Potential Spin Coupling Systems. Match: Communications in Mathematical and in Computer Chemistry.
69(3), 649-676.
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Klein, D. J., Kryachko, E. S., Leszczynski, J., Novaro, O., & Soullard, J.
(2012).
Special Issue: In Honor of Professor Ilya Kaplan Introduction. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
112(17), 2849-2856.
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Kar, R., Misra, A., March, N. H., & Klein, D. J.
(2012).
Bose-Einstein condensation of magnons in ferromagnetic thin films. Phase Transitions: a multinational journal.
85(9), 831-839.
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Rosenfeld, V. R., Klein, D. J., & Oliva, J. M.
(2012).
Enumeration of polycarborane isomers: especially dicarboranes. Journal of Mathematical Chemistry.
50(7), 2012-2022.
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Forte, G., Oliva, J. M., Balaban, A. T., Klein, D. J., & March, N. H.
(2012).
Modelling X-ray scattering factors from fluids of some fluorinated molecules and related compounds. Physics and Chemistry of Liquids.
50(3), 403-411.
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Rosenfeld, V. R., Oliva, J. M., & Klein, D. J.
(2012).
Chain carborane molecules. Monatshefte fuer Chemie: an international journal of chemistry.
143(3), 361-364.
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Klein, D. J., & Yi, E.
(2012).
A Comparisonon Metric Dimension of Graphs, Line Graphs, and Line Graphs of the Subdivision Graphs. European Journal of Pure and Applied Mathematics.
5(3), 302-316.
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Yang, Y., Zhang, H., & Klein, D. J.
(2011).
New Nordhaus-Gaddum-type results for the Kirchhoff index. Journal of Mathematical Chemistry.
49(8), 1587-1598.
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Klein, D. J., & Rosenfeld, V. R.
(2011).
Dinormal graphs. Journal of Mathematical Chemistry.
49(7), 1256-1262.
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Klein, D. J., & Rosenfeld, V. R.
(2011).
Phased cycles. Journal of Mathematical Chemistry.
49(7), 1245-1255.
-
Klein, D. J., & Rosenfeld, V. R.
(2011).
Phased graphs and graph energies. Journal of Mathematical Chemistry.
49(7), 1238-1244.
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Restrepo, G., & Klein, D. J.
(2011).
Predicting densities of nitrocubanes using partial orders. Journal of Mathematical Chemistry.
49(7), 1311-1321.
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Cheranovskii, V. O., Ezerskaya, E. V., Klein, D. J., & Kravchenko, A. A.
(2011).
Magnetic properties of model non-carbon nanotubes with macroscopic value of ground state spin. Journal of Magnetism and Magnetic Materials.
323(12), 1636-1642.
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Restrepo, G., Brüggemann, R., & Klein, D. J..
(2011).
Partially ordered sets: ranking and prediction of substances' properties. Current Computer Aided-Drug Design.
7(2), 133-145.
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Ivanciuc, T., Ivanciuc, O., & Klein, D. J.
(2011).
Network-QSAR with Reaction Poset Quantitative Superstructure-Activity Relationships (QSSAR) for PCB Chromatographic Properties. Current Bioinformatics.
6(1), 25-34.
-
Klein, D. J.
(2011).
Spin-Free Quantum Electronic Structure: Its Second Quantization and Para-Fermionics. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
111(1), 76-95.
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Rosenfeld, V. R., & Klein, D. J.
(2010).
CYCLIC NUCLEOTIDE SEQUENCES CODONICALLY INVARIANT UNDER FRAME SHIFTING. Studia Universitatis Babes-Bolyai Chemia.
55(4), 177-182.
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Rosenfeld, V. R., & Klein, D. J.
(2010).
IMPLICATIONS OF SENSE/ANTISENSE NUCLEIC-ACID CODONS ON AMINO-ACID COUNTS. Studia Universitatis Babes-Bolyai Chemia.
55(4), 167-176.
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Klein, D. J., & Rosenfeld, V. R.
(2010).
The Degree-Product Index of Narumi and Katayama. Match: Communications in Mathematical and in Computer Chemistry.
64(3), 607-618.
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Bhattacharya, D., Shil, S., Misra, A., & Klein, D. J.
(2010).
Intramolecular ferromagnetic coupling in bis-oxoverdazyl and bis-thioxoverdazyl diradicals with polyacene spacers. Theoretical Chemistry Accounts.
127(1-2), 57-67.
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Klein, D. J.
(2010).
Vector representations of kekule structures of benzenoids. Acta Chimica Slovenica.
57(3), 591-596.
-
Klein, D. J.
(2010).
Centrality measure in graphs. Journal of Mathematical Chemistry.
47(4), 1209-1223.
-
Yang, W., Zhang, F., & Klein, D. J.
(2010).
Benzenoid links. Journal of Mathematical Chemistry.
47(1), 457-476.
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Misra, A., Schmalz, T. G., & Klein, D. J.
(2009).
Clar theory for radical benzenoids. Journal of Chemical Information and Modeling.
49(12), 2670-2676.
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Balaban, A. T., & Klein, D. J.
(2009).
Claromatic Carbon Nanostructures. Journal of Physical Chemistry C.
113(44), 19123-19133.
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Balaban, A. T., Klein, D. J., & March, N. H.
(2009).
Modelling the structure of the water molecule under both local environmental constraints and explosive conditions. Physics and Chemistry of Liquids.
47(4), 471-473.
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Klein, D. J., March, N. H., & Alonso, J. A.
(2009).
Fractal network dimension determining the relation between the strength of bulk metallic glasses and the glass transition temperature. Applied Physics Letters.
95(2), 021909-021909.
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Klein, D. J., Ryzhov, A., & Rosenfeld, V.
(2009).
Permutational isomers on a molecular skeleton with neighbor-excluding ligands. Journal of Mathematical Chemistry.
45(4), 910-910.
-
Klein, D. J., Ryhzov, A., & Rosenfeld, V.
(2009).
Permutational isomers on a molecular skeleton with neighbor-excluding ligands. Journal of Mathematical Chemistry.
45(4), 892-909.
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March, N. H., Klein, D. J., Angilella, G., Pucci, R., & Alonso, J. A.
(2009).
High-pressure behaviour of crystalline silane compared with that for SnH4. Phase Transitions: a multinational journal.
82(3), 247-250.
-
Balaban, A. T., Chilakamarri, K. B., & Klein, D. J.
(2009).
Protochirons and protohelices. Journal of Mathematical Chemistry.
45(3), 725-747.
-
Misra, A., Klein, D. J., & Morikawa, T.
(2009).
Clar theory for molecular benzenoids. Journal of Physical Chemistry A.
113(6), 1151-1158.
-
Balaban, A. T., March, N. H., & Klein, D. J.
(2009).
Relation of surface tension to compressibility at room temperature and wetting index also involving viscosity for 22 organic liquids. Physics and Chemistry of Liquids.
47(1), 1-4.
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Oliva, J. M., Serrano-Andrés, L., Klein, D. J., von Ragué Schleyer, P., & Michl, J..
(2009).
Design of Carborane Molecular Architectures via Electronic Structure Computations. International Journal of Photoenergy.
2009, 1-9.
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Balaban, A. T., March, N. H., & Klein, D. J.
(2008).
Melting points and other properties of ionic liquids, with emphasis on the pressure dependence. Physics and Chemistry of Liquids.
46(6), 682-686.
-
Klein, D. J., Ivanciuc, T., Ryzhov, A., & Ivanciuc, O.
(2008).
Combinatorics of reaction-network posets. Combinatorial Chemistry and High Throughput Screening.
11(9), 723-733.
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Serrano-Andrés, L., Klein, D. J., Schleyer, P., & Oliva, J. M..
(2008).
What Electronic Structures and Geometries of Carborane Mono- and ortho-, meta-, and para-Diradicals are Preferred?. Journal of Chemical Theory and Computation.
4(8), 1338-1347.
-
Klein, D. J., & March, N. H.
(2008).
Critical exponents in D dimensions for the Ising model, subsuming Zhang's proposals for D=3. Physics Letters, Section A: General, Atomic and Solid State Physics.
372(30), 5052-5053.
-
Burgos, J. I., Serrano-Andres, L., Oliva, J. M., & Klein, D. J.
(2008).
On the effect of radical character, substitution and atom encapsulation on the volume of icosahedral (car)boranes. Afinidad.
65(533), 32-38.
-
Klein, D. J., & March, N. H.
(2007).
Is the brittle–ductile transition preceding melting related to 5- and 7-membered ring defects in graphite?. Physics and Chemistry of Liquids.
45(6), 609-613.
-
Ayuela, A., March, N. H., & Klein, D. J.
(2007).
Optimized geometry of the cluster Gd2O3 and proposed antiferromagnetic alignment of f-electron magnetic moment. 111(40), 10162-10165.
-
Balaban, A. T., Klein, D. J., & March, N. H.
(2007).
Aqueous solutions of a "green" ionic liquid and of lithium chloride compared and contrasted. Physics and Chemistry of Liquids.
45(5), 597-600.
-
Klein, D. J., Došlić, T., & Bonchev, D..
(2007).
Vertex-weightings for distance moments and thorny graphs. DISCRETE APPLIED MATHEMATICS.
155(17), 2294-2302.
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Manero, V., Oliva, J. M., Serrano-Andrés, L., & Klein, D. J..
(2007).
What Is the Limit of Atom Encapsulation for Icosahedral Carboranes?. Journal of Chemical Theory and Computation.
3(4), 1399-1404.
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Ivanciuc, T., Klein, D. J., & Ivanciuc, O.
(2007).
Posetic cluster expansion for substitution-reaction networks and application to methylated cyclobutanes. Journal of Mathematical Chemistry.
41(4), 355-379.
-
Ayuela, A., Klein, D. J., & March, N. H.
(2007).
Sublattice magnetizations in non-zero magnetic field in an antiferromagnetic infinite-range Ising model. 362(5-6), 468-470.
-
Balaban, A. T., & Klein, D. J.
(2006).
Is chemistry 'The Central Science'? How are different sciences related? Co-citations, reductionism, emergence, and posets. Scientometrics.
69(3), 615-637.
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Ivanciuc, T., Ivanciuc, O., & Klein, D. J.
(2006).
Prediction of environmental properties for chlorophenols with posetic quantitative super-structure/property relationships (QSSPR). 7(9), 358-374.
-
Klein, D. J., & March, N. H.
(2006).
Spin-polarized electron (hole) liquids: are π-electrons in metal–benzene sandwiches or injected carriers in C-doped BN nanotube candidates?. Physics and Chemistry of Liquids.
44(4), 337-341.
-
Gu, X. F., Klein, D. J., Yan, W. G., & Yeh, Y. N.
(2006).
Hyper-Wiener vector, Wiener matrix sequence, and Wiener polynomial sequence of a graph. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
106(8), 1756-1761.
-
Pogliani, L., Klein, D. J., & Balaban, A. T.
(2006).
Does science also prefer a ternary pattern?. International Journal of Mathematical Education in Science and Technology.
37(4), 379-399.
-
Ivanciuc, T., Ivanciuc, O., & Klein, D. J.
(2006).
Modeling the bioconcentration factors and bioaccumulation factors of polychlorinated biphenyls with posetic quantitative super-structure/activity relationships (QSSAR). Molecular Diversity.
10(2), 133-145.
-
Klein, D. J., & Ivanciuc, T.
(2005).
Mean-field resonance-theoretic view of benzenoid networks. 2005(10), 292-307.
-
Balaban, A. T., Klein, D. J., March, N. H., Tosi, M. P., & Ausloos, M.
(2005).
Phase-transition regularities in critical constants, fusion temperatures and enthalpies of chemically similar chainlike structures. 6(9), 1741-1745.
-
Balaban, A. T., Klein, D. J., March, N. H., & Matthai, C. C.
(2005).
Transport and thermodynamic properties in low melting point ionic liquids related to n-alkyl chain length. Physics and Chemistry of Liquids.
43(4), 403-407.
-
Ivanciuc, T., Ivanciuc, O., & Klein, D. J.
(2005).
Posetic quantitative superstructure/activity relationships (QSSARs) for chlorobenzenes. Journal of Chemical Information and Modeling.
45(4), 870-879.
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Doslic, T., & Klein, D. J.
(2005).
Splinoid interpolation on finite posets. 177(1), 175-185.
-
Griffin, L. L., Wu, J., Klein, D. J., Schmalz, T. G., & Bytautas, L.
(2005).
Scaling behavior of ground-state energy cluster expansion for linear polyenes. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
102(4), 387-397.
-
Balaban, A. T., Klein, D. J., & Ivanciuc, O.
(2005).
Large "pillow" fullerenes hydrogenated at the inter-sheet "seam". Fullerenes, Nanotubes, and Carbon Nanostructures.
13(2), 109-129.
-
Morikawa, T., & Klein, D. J.
(2005).
Quantification of pi-electron capacity of Kekulean substructures inbenzenoidhydrocarbons. 25(2), 129-140.
-
Morikawa, T., Narita, S., & Klein, D. J.
(2005).
Molecular electric conductance and long-bond structure counting for conjugated-carbon nano-structures. 402(4-6), 554-558.
-
Vukičević, D., & Klein, D. J..
(2005).
Characterization of distribution of pi-electrons amongst benzenoid rings for Randic's "algebraic" Kekule structures. Journal of Mathematical Chemistry.
37(2), 163-170.
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Babic, D., Došlic, T., Klein, D. J., & Misra, A..
(2004).
Kekulénoid Addition Patterns for Fullerenes and Some Lower Homologs. Bulletin of the Chemical Society of Japan.
77(11), 2003-2010.
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Morikawa, T., Narita, S., & Klein, D. J.
(2004).
Molecules-in-molecule estimation of the extent of localization of Kekulan substructures in polycyclic aromatic hydrocarbons. 44(6), 1891-1896.
-
Klein, D. J., & March, N. H.
(2004).
The role of disclinations in two phase changes induced by temperature and pressure in crystalline solids: Melting and the brittle-ductile transition. Physics and Chemistry of Liquids.
42(5), 545-550.
-
Howard, I. A., Klein, D. J., March, N. H., Van Alsenoy, C., Suhai, S., Janosvalfi, Z., & Nagy, A.
(2004).
Change in electronic structure of polyenes due to interaction with polyacenes and with graphitic strips. Journal of Physical Chemistry B.
108(39), 14870-14875.
-
Klein, D. J., Palacios, J. L., Randi, M., & Trinajsti, N.
(2004).
Random Walks and Chemical Graph Theory. Journal of Chemical Information and Modeling.
44(5), 1521-1525.
-
Klein, D. J., Palacios, J. L., Randi, M., & Trinajsti, N.
(2004).
Random walks and chemical graph theory. 44(5), 1521-1525.
-
Misra, A., Ayuela, A., Klein, D. J., & March, N. H.
(2004).
Magnetically ordered materials: relation between internal energy, magnetization and applied field. Physics Letters, Section A: General, Atomic and Solid State Physics.
329(4-5), 396-401.
-
Morikawa, T., Narita, S., & Klein, D. J.
(2004).
A classical valence bond view of cylinder-shaped and fully benzenoid-like polyarenes (polycyclic aromatic hydrocarbons) of large size. Polycyclic Aromatic Compounds.
24(3), 195-206.
-
Pogliani, L., Klein, D. J., & Balaban, A. T.
(2004).
The number two and the intriguing dualism of nature. scientific curiosity and everyday concepts. Match: Communications in Mathematical and in Computer Chemistry.
213-240.
-
Ivanciuc, T., & Klein, D. J.
(2004).
Parameter-free structure-property correlation via progressive reaction posets for substituted benzenes. 44(2), 610-617.
-
Kirby, E. C., Klein, D. J., Mallion, R. B., Pollak, P., & Sachs, H.
(2004).
A theorem for counting spanning trees in general chemical graphs and its particular application to toroidal fullerenes. Croatica Chemica Acta.
77(1-2), 263-278.
-
Klein, D. J., & Misra, A.
(2004).
Minimally kekulenoid pi-networks and reactivity for acyclics. Croatica Chemica Acta.
77(1-2), 179-191.
-
Wu, J., Schmalz, T. G., & Klein, D. J.
(2003).
An extended Heisenberg model for conjugated hydrocarbons. II. Kekule basis. Journal of Chemical Physics.
119(21), 11011-11016.
-
Wu, J., Klein, D. J., & Schmalz, T. G.
(2003).
Computation on symmetry-invariant bases. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
94(1), 7-22.
-
Klein, D. J.
(2003).
Partitioning of Wiener-type indices, especially for trees. Indian Journal of Chemistry : A.
42(6), 1264-1269.
-
March, N. H., Balaban, A. T., Leys, F. E., Klein, D. J., & Seitz, W. A.
(2003).
Regularities in melting points of lithium halides: Is LiH anomalous?. Physics and Chemistry of Liquids.
41(3), 303-308.
-
Wu, J., Schmalz, T. G., & Klein, D. J.
(2002).
An extended Heisenberg model for conjugated hydrocarbons. Journal of Chemical Physics.
117(22), 9977-9982.
-
Babic, D., Klein, D. J., Lukovits, I., Nikolic, S., & Trinajstic, N.
(2002).
Resistance-distance matrix: A computational algorithm and its application. 90(1), 166-176.
-
Misra, A., & Klein, D. J.
(2002).
Characterization of cyclo-polyphenacenes. 42(5), 1171-1175.
-
Balaban, A. T., & Klein, D. J.
(2002).
Co-authorship, rational Erdos numbers, and resistance distances in graphs. Scientometrics.
55(1), 59-70.
-
Amovilli, C., Howard, I. A., Klein, D. J., & March, N. H.
(2002).
Dependence of the pi-electron eigenvalue sum on the number of atoms in almost spherical C cages. Physical Review A: Atomic, Molecular and Optical Physics.
66(1), 013210-132105.
-
Howard, I. A., March, N. H., & Klein, D. J.
(2002).
Edge confinement of a two-dimensional electron gas and its relevance to the electron density near a vacancy defect in graphite. Journal of Mathematical Chemistry.
32(1), 31-37.
-
Ivanciuc, O., & Klein, D. J.
(2002).
Building-block computation of Wiener-type indices for the virtual screening of combinatorial libraries. Croatica Chemica Acta.
75(2), 577-601.
-
Bonchev, D., & Klein, D. J.
(2002).
On the Wiener number of thorn trees, stars, rings, and rods. Croatica Chemica Acta.
75(2), 613-620.
-
Klein, D. J.
(2002).
Resistance-distance sum rules. Croatica Chemica Acta.
75(2), 633-649.
-
Ivanciuc, O., Bytautas, L., & Klein, D. J.
(2002).
Mean-field resonating-valence-bond theory for unpaired π-electrons in benzenoid carbon species. Journal of Chemical Physics.
116(11), 4735-4748.
-
Klein, D. J., Hurst, R. P., & March, N. H.
(2002).
Quantum-mechanical model relating negative-ion polarizabilities in free space and in an ionic crystal. Journal of Physics and Chemistry of Solids.
63(2), 287-294.
-
Ivanciuc, O., & Klein, D. J.
(2002).
Computing wiener-type indices for virtual combinatorial libraries generated from heteroatom-containing building blocks. 42(1), 8-22.
-
Klein, D. J., & Misra, A.
(2002).
Topological isomer generation & enumeration: Application for polyphenacenes. Match: Communications in Mathematical and in Computer Chemistry.
45-69.
-
Ivanciuc, O., Klein, D. J., & Bytautas, L.
(2002).
Unpaired pi-spin density in defected graphite. Carbon.
40(12), 2063-2083.
-
Ivanciuc, O., Ivanciuc, T., & Klein, D. J.
(2001).
Intrinsic graph distances compared to euclidean distances for correspondent graph embedding. Match: Communications in Mathematical and in Computer Chemistry.
44(44), 251-278.
-
Bytautas, L., Bonchev, D., & Klein, D. J.
(2001).
On the generation of mean Wiener numbers of thorny graphs. Match: Communications in Mathematical and in Computer Chemistry.
44(44), 31-40.
-
Peeters, A., Van Alsenoy, C., March, N. H., Klein, D. J., & Van Doren, V. E.
(2001).
Boron B-12 cluster embedded in graphitic fragments. Journal of Physical Chemistry B.
105(43), 10546-10553.
-
Klein, D. J., & Ivanciuc, O.
(2001).
Graph cyclicity, excess conductance, and resistance deficit. Journal of Mathematical Chemistry.
30(3), 271-287.
-
Santra, S. B., Seitz, W. A., & Klein, D. J.
(2001).
Directed self-avoiding walks in random media. Physical Review E: Statistical, Nonlinear, and Soft Matter Physics.
63(6 Pt 2), 067101-067101/4.
-
Ivanciuc, O., Ivanciuc, T., Klein, D. J., Seitz, W. A., & Balaban, A. T.
(2001).
Wiener index extension by counting even/odd graph distances. 41(3), 536-549.
-
Babić, D., Klein, D. J., & Schmalz, T. G..
(2001).
Curvature matching and strain relief in bucky-tori: usage of sp3-hybridization and nonhexagonal rings. Journal of Molecular Graphics and Modelling.
19(2), 222-231.
-
Ivanciuc, O., Ivanciuc, T., & Klein, D. J.
(2001).
Quantitative structure-property relationships generated with optimizable even/odd Wiener polynomial descriptors. 12(1-2), 1-16.
-
Ivanciuc, O., Ivanciuc, T., Klein, D. J., Seitz, W. A., & Balaban, A. T.
(2001).
Quantitative structure-retention relationships for gas chromatographic retention indices of alkylbenzenes with molecular graph descriptors. 11(5-6), 419-452.
-
Klein, D. J., & Bytautas, L.
(2000).
Directed reaction graphs as posets. Match: Communications in Mathematical and in Computer Chemistry.
42(42), 261-290.
-
Klein, D. J.
(2000).
Prolegomenon on partial orderings in chemistry. Match: Communications in Mathematical and in Computer Chemistry.
42(42), 7-21.
-
Szucs, J. M., & Klein, D. J.
(2000).
Regular affine tilings and regular maps on a flat torus. DISCRETE APPLIED MATHEMATICS.
105(1-3), 225-237.
-
March, N. H., Amovilli, C., & Klein, D. J.
(2000).
The wavefunction when antiparallel spin electrons coincide and its relation to the ground-state electron density in the Hookean atom. CHEMICAL PHYSICS LETTERS.
325(5-6), 645-647.
-
Živković, T. P., Schmalz, T. G., & Klein, D. J..
(2000).
Isoresonant benzenoids. Polycyclic Aromatic Compounds.
18(1), 13-24.
-
Bytautas, L., & Klein, D. J.
(2000).
Formula periodic table for the isomer classes of acyclic hydrocarbons - Enumerative and asymptotic characteristics. Croatica Chemica Acta.
73(2), 331-357.
-
Flocke, N., Schmalz, T. G., & Klein, D. J.
(2000).
Ground and excited Hubbard states for buckminsterfullerene with uniform and alternating bond strengths. Journal of Chemical Physics.
112(19), 8233-8240.
-
Balaban, A. T., Klein, D. J., & Seitz, W. A.
(2000).
Large "pillow" fullerenes as graphite without dangling bonds. 8(3), 249-265.
-
Bytautas, L., Klein, D. J., & Schmalz, T. G.
(2000).
All acyclic hydrocarbons: formula periodic table and property overlap plots via chemical combinatorics. New Journal of Chemistry.
24(5), 329-336.
-
Bytautas, L., & Klein, D. J.
(1999).
Formula periodic table for acyclic hydrocarbon isomer classes: combinatorially averaged graph invariants. Physical Chemistry, Chemical Physics - PCCP.
1(24), 5565-5572.
-
Klein, D. J.
(1999).
Advances in many-body valence-bond theory. Theoretical and Computational Chemistry.
6(C), 403-421.
-
Bytautas, L., & Klein, D. J.
(1999).
Alkane isomer combinatorics: Stereostructure enumeration and graph-invariant and molecular-property distributions. 39(5), 803-818.
-
Klein, D. J., Schmalz, T. G., & Bytautas, L.
(1999).
Chemical sub-structural cluster expansions for molecular properties. 10(2-3), 131-156.
-
Klein, D. J., & Bytautas, L.
(1999).
Graphitic edges and unpaired pi-electron spins. Journal of Physical Chemistry A.
103(26), 5196-5210.
-
Amovilli, C., March, N. H., Schmalz, T. G., Hite, G., & Klein, D. J.
(1999).
Inhomogeneous electron liquid: Differential equation satisfied by diagonal element of Coulomb bound s-state green function. Physics and Chemistry of Liquids.
37(4), 475-478.
-
Klein, D. J., & Gutman, I.
(1999).
Wiener-number-related sequences. 39(3), 534-536.
-
Bytautas, L., & Klein, D. J.
(1999).
Isomer combinatorics for acyclic conjugated polyenes: enumeration and beyond. Theoretical Chemistry Accounts.
101(6), 371-387.
-
Živković, T. P., Klein, D. J., & Schmalz, T. G..
(1999).
Covalent isoresonance. Polycyclic Aromatic Compounds.
13(4), 457-471.
-
March, N. H., Klein, D. J., Ray, A. K., & Wu, X.
(1999).
Sin clusters: Surface energy considerations for large n and allelectron HartreeFock calculations for n=45. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
75(4‐5), 829-838.
-
Klein, D. J.
(1998).
Inter-relations between VB & MO theories for organic II-networks. Theoretical and Computational Chemistry.
5(C), 33-50.
-
Bytautas, L., & Klein, D. J.
(1998).
Chemical combinatorics for alkane-isomer enumeration and more. 38(6), 1063-1078.
-
Zhu, H. Y., Klein, D. J., March, N. H., & Rubio, A.
(1998).
Small band-gap graphitic CBN layers. Journal of Physics and Chemistry of Solids.
59(8), 1303-1308.
-
Flocke, N., Schmalz, T. G., & Klein, D. J.
(1998).
Variational resonance valence bond study on the ground state of C-60 using the Heisenberg model. Journal of Chemical Physics.
109(3), 873-880.
-
Klein, D. J., & Zhu, H. Y.
(1998).
Distances and volumina for graphs. Journal of Mathematical Chemistry.
23(1-2), 179-195.
-
Zhu, H. Y., Klein, D. J., Schmalz, T. G., Rubio, A., & March, N. H.
(1998).
Geometric boundary effects on the electronic properties of finite carbon nanotubes. Journal of Physics and Chemistry of Solids.
59(3), 417-423.
-
Amovilli, C., March, N. H., Schmalz, T. G., & Klein, D. J.
(1998).
Thomas-Fermi theory of an inhomogeneous electron liquid generalized to incorporate density gradients. Physics and Chemistry of Liquids.
36(2), 91-103.
-
Bytautas, L., & Klein, D. J.
(1998).
Symmetry aspects of nonrigid molecules and transition structures in chemical reactions. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
70(1), 205-217.
-
Klein, D. J.
(1997).
Graph geometry, graph metrics, & Wiener. Match: Communications in Mathematical and in Computer Chemistry.
35(35), 7-27.
-
Klein, D. J., March, N. H., & Theophilou, A. K.
(1997).
Form of spinless first- and second-order density matrices in atoms and molecules, derived from Eigen functions of S-2 and S-z. Journal of Mathematical Chemistry.
21(3), 261-272.
-
GarciaBach, M. A., Valenti, R., & Klein, D. J.
(1997).
Spin-Peierls vs Peierls distortions in a family of conjugated polymers. Physical Review B (Condensed Matter).
56(4), 1751-1761.
-
Klein, D. J., & Babic, D.
(1997).
Partial orderings in chemistry. 37(4), 656-671.
-
Zhu, H. Y., & Klein, D. J.
(1997).
Buckyball super-polyhedra. Croatica Chemica Acta.
70(2), 519-536.
-
Balaban, A. T., Liu, X., Klein, D. J., Babic, D., Schmalz, T. G., Seitz, W. A., & Randic, M.
(1997).
Graphic invariants for fullerenes (vol 35, pg 396, 1995). 37(3), 630-630.
-
Balaban, A. T., Zivkovic, T. P., Klein, D. J., & Schmalz, T. G.
(1997).
Reaction graphs for rearrangements of pentagonal-bipyramidal complexes. 389(3), 265-277.
-
Zhu, H., Schmalz, T. G., & Klein, D. J.
(1997).
Alternant boron nitride cages: A theoretical study. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
63(2), 393-401.
-
Zhu, H. Y., Schmalz, T. G., & Klein, D. J.
(1997).
Alternant boron nitride cages: A theoretical study. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
63(2), 393-401.
-
Klein, D. J., Randic, M., Babic, D., Lucic, B., Nikolic, S., & Trinajstic, N.
(1997).
Hierarchical orthogonalization of descriptors. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
63(1), 215-222.
-
Balaban, A. T., & Klein, D. J.
(1997).
Local interconversions between graphite and diamond structures. 35(2), 247-251.
-
Klein, D. J., Zhu, H., Valenti, R., & GarciaBach, M. A.
(1997).
Many-body valence-bond theory. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
65(5), 421-438.
-
Guo, X. F., Randic, M., & Klein, D. J.
(1996).
Analytical expressions for the count of LM-conjugated circuits of benzenoid hydrocarbons. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
60(5), 943-958.
-
Balaban, A. T., Klein, D. J., & Seitz, W. A.
(1996).
Holes in diamond or carbon nitride lattices. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
60(5), 1065-1068.
-
Randic, M., Klein, D. J., ElBasil, S., & Calkins, P.
(1996).
Resonance in large benzenoid hydrocarbons. Croatica Chemica Acta.
69(4), 1639-1660.
-
Klein, D. J., & Mezey, P. G.
(1996).
T-hull relations for shape envelopes of molecular contours. Theoretica chimica acta.
94(3), 177-182.
-
Klein, D. J., & Zhu, H.
(1996).
Resonance in elemental benzenoids. DISCRETE APPLIED MATHEMATICS.
67(1-3), 157-173.
-
Balaban, A. T., Seitz, W. A., & Klein, D. J.
(1996).
Covalently-Bonded “Onion Type” Double Fullerenic Carbon Cages. 4(3), 467-476.
-
Balaban, A. T., Schmalz, T. G., Zhu, H. Y., & Klein, D. J.
(1996).
Generalizations of the Stone-Wales rearrangement for cage compounds, including fullerenes. 363(3), 291-301.
-
GarciaBach, M. A., & Klein, D. J.
(1996).
Cluster-expansion representation. Journal of Physics A: Mathematical and General.
29(1), 103-114.
-
Zhu, H. Y., Klein, D. J., & Lukovits, I.
(1996).
Extensions of the Wiener number. 36(3), 420-428.
-
Zhu, H. Y., & Klein, D. J.
(1996).
Graph-geometric invariants for molecular structures. 36(6), 1067-1075.
-
Klein, D. J., & March, N. H.
(1995).
Perfect pairing, natural orbitals and relation between first- and second-order density matrices. 358(1-3), 151-158.
-
Balaban, A. T., Babi, D., & Klein, D. J.
(1995).
W. R. hamilton his genius, his circuits, and the IUPAC nomenclature for fulleranes. Journal of Chemical Education.
73(8), 693-698.
-
KLEIN, D. J., GRAOVAC, A., MIHALIC, Z., & TRINAJSTIC, N.
(1995).
EXCITATION-SPECTRA FOR DEGENERATE REARRANGEMENTS. 341(1-3), 157-164.
-
Klein, D. J.
(1995).
Similarity and dissimilarity in posets. Journal of Mathematical Chemistry.
18(2-4), 321-348.
-
ZHU, H. Y., & KLEIN, D. J.
(1995).
TETRAHEDRAL-SYMMETRY TETRAHYDROFULLERENES. 338(1-3), 11-23.
-
BALABAN, A. T., LIU, X., KLEIN, D. J., BABIC, D., SCHMALZ, T. G., SEITZ, W. A., & RANDIC, M.
(1995).
GRAPH INVARIANTS FOR FULLERENES. 35(3), 396-404.
-
BABIC, D., BALABAN, A. T., & KLEIN, D. J.
(1995).
NOMENCLATURE AND CODING OF FULLERENES. 35(3), 515-526.
-
ZIVKOVIC, T., RANDIC, M., KLEIN, D. J., ZHU, H. Y., & TRINAJSTIC, N.
(1995).
ANALYTICAL APPROACH TO VERY LARGE BENZENOID POLYMERS. Journal of Computational Chemistry.
16(4), 517-526.
-
ZHU, H. Y., KLEIN, D. J., SEITZ, W. A., & MARCH, N. H.
(1995).
BN ALTERNANTS - BORON-NITRIDE CAGES AND POLYMERS. Inorganic Chemistry.
34(6), 1377-1383.
-
RANDIC, M., KLEIN, D. J., ZHU, H. Y., TRINAJSTIC, N., & ZIVKOVIC, T.
(1995).
COMPARATIVE-STUDY OF LARGE MOLECULES - HIGHLY ACCURATE CALCULATION OF A LIMIT FOR INFINITE SYSTEMS FROM DATA ON FINITE SYSTEMS. Theoretica chimica acta.
90(1), 1-26.
-
BALABAN, A. T., ZHU, H. Y., & KLEIN, D. J.
(1995).
FULLERO-POLYCORONANDS. 3(2), 133-150.
-
BALABAN, A. T., BABIC, D., & KLEIN, D. J.
(1995).
HAMILTON,W.R. - HIS GENIUS, HIS CIRCUITS, AND THE IUPAC NOMENCLATURE FOR FULLERANES. Journal of Chemical Education.
72(8), 693-698.
-
TRINAJSTIC, N., RANDIC, M., KLEIN, D. J., BABIC, D., & MIHALIC, Z.
(1995).
ON MATHEMATICAL PROPERTIES OF BUCKMINSTERFULLERENE. Croatica Chemica Acta.
68(1), 241-267.
-
KLEIN, D. J., LUKOVITS, I., & GUTMAN, I.
(1995).
ON THE DEFINITION OF THE HYPER-WIENER INDEX FOR CYCLE-CONTAINING STRUCTURES. 35(1), 50-52.
-
BALABAN, A. T., SEITZ, W. A., & KLEIN, D. J.
(1995).
REVERSED INVERSE SUPERATOMS (DOUBLE FULLERENE-TYPE SYSTEMS). Bulletin des Sociétés Chimiques Belges.
104(9), 525-530.
-
LIU, X., KLEIN, D. J., & SCHMALZ, T. G.
(1994).
PREFERABLE FULLERENES AND CLAR-SEXTET CAGES. 2(4), 405-422.
-
GRAOVAC, A., KLEIN, D. J., & PISANSKI, T.
(1994).
PROCEEDINGS OF THE FIRST CROATIAN MEETING ON FULLERENES, ROVINJ, CROATIA, JUNE 21-25, 1993 - FOREWORD. 2(4), R5-R6.
-
Klein, D. J., & March, N. H.
(1994).
Similarity Relations and Critical Constants of Heavy Fluid Alkali Metals. Physics and Chemistry of Liquids.
28(3), 207-209.
-
CHERANOVSKI, V. O., SCHMALZ, T. G., & KLEIN, D. J.
(1994).
REAL-SPACE RENORMALIZATION FOR HEISENBERG MODELS ON 2-DIMENSIONAL LATTICES. Journal of Chemical Physics.
101(7), 5841-5846.
-
ZHU, H. Y., BALABAN, A. T., KLEIN, D. J., & ZIVKOVIC, T. P.
(1994).
CONJUGATED-CIRCUIT COMPUTATIONS ON 2-DIMENSIONAL CARBON NETWORKS. Journal of Chemical Physics.
101(6), 5281-5292.
-
TYUTYULKOV, N., DIETZ, F., KLEIN, D. J., SEITZ, W. A., & SCHMALZ, T. G.
(1994).
THE BAND-GAP OF ALTERNANT-1D PI-ELECTRON SYSTEMS. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
51(3), 173-180.
-
KLEIN, D. J., RANDIC, M., BABIC, D., & TRINAJSTIC, N.
(1994).
ON CONJUGATED-CIRCUIT POLYNOMIALS. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
50(5), 369-384.
-
KLEIN, D. J.
(1994).
ELEMENTAL BENZENOIDS. 34(2), 453-459.
-
BONCHEV, D., BALABAN, A. T., LIU, X. Y., & KLEIN, D. J.
(1994).
MOLECULAR CYCLICITY AND CENTRICITY OF POLYCYCLIC GRAPHS .1. CYCLICITY BASED ON RESISTANCE DISTANCES OR RECIPROCAL DISTANCES. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
50(1), 1-20.
-
KLEIN, D. J., & LIU, X.
(1994).
ELEMENTAL CARBON ISOMERISM. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
52(S28), 501-523.
-
BALABAN, A. T., KLEIN, D. J., & FOLDEN, C. A.
(1994).
DIAMOND GRAPHITE HYBRIDS. CHEMICAL PHYSICS LETTERS.
217(3), 266-270.
-
KLEIN, D. J.
(1994).
GRAPHITIC POLYMER STRIPS WITH EDGE STATES. CHEMICAL PHYSICS LETTERS.
217(3), 261-265.
-
BALABAN, A. T., KLEIN, D. J., & LIU, X.
(1994).
GRAPHITIC CONES. Carbon.
32(2), 357-359.
-
KLEIN, D. J., & RANDIC, M.
(1993).
RESISTANCE DISTANCE. Journal of Mathematical Chemistry.
12(1-4), 81-95.
-
BABIC, D., KLEIN, D. J., & SAH, C. H.
(1993).
SYMMETRY OF FULLERENES. CHEMICAL PHYSICS LETTERS.
211(2-3), 235-241.
-
KLEIN, D. J., & ALEXANDER, S. A.
(1993).
BIRADICAL SPIN, LIMITED CI, AND HETEROATOMS. MOLECULAR CRYSTALS AND LIQUID CRYSTALS.
232(1), 219-232.
-
KLEIN, D. J., & ZIVKOVIC, T. P.
(1993).
SUBGRAPH GENERATING-FUNCTIONS IN CHEMISTRY - AN EXAMPLE FOR PERFECT MATCHINGS ON HONEYCOMB FRAGMENTS. Mathematical and Computer Modelling.
17(11), 113-123.
-
BALABAN, A. T., LIU, X. Y., CYVIN, S. J., & KLEIN, D. J.
(1993).
BENZENOIDS WITH MAXIMUM KEKULE STRUCTURE COUNTS FOR GIVEN NUMBERS OF HEXAGONS. 33(3), 429-436.
-
KLEIN, D. J., SEITZ, W. A., & SCHMALZ, T. G.
(1993).
SYMMETRY OF INFINITE TUBULAR POLYMERS - APPLICATION TO BUCKYTUBES. The Journal of physical chemistry.
97(6), 1231-1236.
-
PLAVSIC, D., NIKOLIC, S., TRINAJSTIC, N., & KLEIN, D. J.
(1993).
RELATION BETWEEN THE WIENER INDEX AND THE SCHULTZ INDEX FOR SEVERAL CLASSES OF CHEMICAL GRAPHS. Croatica Chemica Acta.
66(2), 345-353.
-
KLEIN, D. J., & LIU, X.
(1992).
THEOREMS FOR CARBON CAGES. Journal of Mathematical Chemistry.
11(1-3), 199-205.
-
KLEIN, D. J.
(1992).
AROMATICITY VIA KEKULE STRUCTURES AND CONJUGATED CIRCUITS. Journal of Chemical Education.
69(9), 691-694.
-
KLEIN, D. J., & BALABAN, A. T.
(1992).
GENERALIZED HUCKEL-MOBIUS RULE. 91(C), 307-315.
-
KLEIN, D. J., MIHALIC, Z., PLAVSIC, D., & TRINAJSTIC, N.
(1992).
MOLECULAR TOPOLOGICAL INDEX - A RELATION WITH THE WIENER INDEX. 32(4), 304-305.
-
Garcia-Bach, M. A., Pearanda, A., & Klein, D. J.
(1992).
Valence-bond treatment of distortions in polyacene polymers. 45(19), 10891-10901.
-
LIU, X., SCHMALZ, T. G., & KLEIN, D. J.
(1992).
FAVORABLE STRUCTURES FOR HIGHER FULLERENES - REPLY. CHEMICAL PHYSICS LETTERS.
192(2-3), 331-331.
-
KLEIN, D. J., & SEITZ, W. A.
(1992).
SYMMETRICAL-GROUP ALGEBRAIC VARIATIONAL SOLUTIONS FOR HEISENBERG MODELS AT FINITE TEMPERATURE. 41(1), 43-52.
-
PLAVSIC, D., TRINAJSTIC, N., & KLEIN, D. J.
(1992).
CLAR STRUCTURES IN FRACTAL BENZENOIDS. Croatica Chemica Acta.
65(2), 279-284.
-
SCHMALZ, T. G., KLEIN, D. J., & SANDLEBACK, B. L.
(1992).
CHEMICAL GRAPH-THEORETICAL CLUSTER-EXPANSION AND DIAMAGNETIC SUSCEPTIBILITY. 32(1), 54-57.
-
LIU, X., SCHMALZ, T. G., & KLEIN, D. J.
(1992).
FAVORABLE STRUCTURES FOR HIGHER FULLERENES. CHEMICAL PHYSICS LETTERS.
188(5-6), 550-554.
-
LIU, X., KLEIN, D. J., SEITZ, W. A., & SCHMALZ, T. G.
(1991).
60-ATOM CARBON CAGES. 12(10), 1265-1269.
-
KLEIN, D. J.
(1991).
COMMENT ON AVERAGE KEKULE-STRUCTURE COUNTS FOR RANDOM CONJUGATED COPOLYMERS. Journal of Mathematical Chemistry.
6(4), 385-388.
-
GUTMAN, I., & KLEIN, D. J.
(1991).
GENERALIZATION OF CYVIN FORMULA. Journal of Mathematical Chemistry.
6(1), 41-50.
-
LIU, X., KLEIN, D. J., SCHMALZ, T. G., & SEITZ, W. A.
(1991).
GENERATION OF CARBON-CAGE POLYHEDRA. 12(10), 1252-1259.
-
HARARY, F., KLEIN, D. J., & ZIVKOVIC, T. P.
(1991).
GRAPHICAL PROPERTIES OF POLYHEXES - PERFECT MATCHING VECTOR AND FORCING. Journal of Mathematical Chemistry.
6(3), 295-306.
-
KLEIN, D. J., & LIU, X.
(1991).
MANY-BODY CONJUGATED-CIRCUIT COMPUTATIONS. Journal of Computational Chemistry.
12(10), 1260-1264.
-
LIU, X., & KLEIN, D. J.
(1991).
THE GRAPH ISOMORPHISM-PROBLEM. Journal of Computational Chemistry.
12(10), 1243-1251.
-
CYVIN, S. J., CYVIN, B. N., BRUNVOLL, J., HOSOYA, H., ZHANG, F., KLEIN, D. J., CHEN, R., & POLANSKY, O. E.
(1991).
KEKULE STRUCTURE COUNTS - GENERAL FORMULATIONS FOR PRIMITIVE CORONOID HYDROCARBONS. Monatshefte fuer Chemie: an international journal of chemistry.
122(6-7), 435-444.
-
POSHUSTA, R. D., & KLEIN, D. J.
(1991).
ABINITIO VALENCE BOND CLUSTER-EXPANSION FOR AN ALTERNATING INFINITE CHAIN OF HYDROGEN-ATOMS. 75(C), 103-113.
-
TRINAJSTIC, N., NIKOLIC, S., & KLEIN, D. J.
(1991).
QUANTUM-MECHANICAL AND COMPUTATIONAL ASPECTS OF THE CONJUGATED-CIRCUIT MODEL. 75(C), 63-89.
-
GARCIABACH, M. A., VALENTI, R., ALEXANDER, S. A., & KLEIN, D. J.
(1991).
RESONATING VALENCE-BOND THEORY FOR POLYENES AND POLYACETYLENE. Croatica Chemica Acta.
64(3), 415-427.
-
TRINAJSTIC, N., SCHMALZ, T. G., ZIVKOVIC, T. P., NIKOLIC, S., HITE, G. E., KLEIN, D. J., & SEITZ, W. A.
(1991).
[N]PHENYLENES - A THEORETICAL-STUDY. New Journal of Chemistry.
15(1), 27-31.
-
Klein, D. J., Cravey, M. J., & Hite, G. E.
(1991).
Fractal Benzenoids. Polycyclic Aromatic Compounds.
2(2-3), 163-182.
-
POSHUSTA, R. D., KLEIN, D. J., & MEKELBURGER, J.
(1991).
GROUND-STATE REAL-SPACE RENORMALIZATION FOR LINEAR-CHAIN HEISENBERG MODELS WITH ALTERNATION. Physica A: Statistical Mechanics and its Applications.
170(2), 265-277.
-
Klein, D. J., Schmalz, T. G., Garcriaaa-Bach, M. A., Valenti, R., & Zivkovic, T. P.
(1991).
Resonating-valence-bond theory for the square-planar lattice. Physical Review B (Condensed Matter).
43(1), 719-722.
-
Klein, D. J., Zivkovic, T. P., & Valenti, R.
(1991).
Topological long-range order for resonating-valence-bond structures. Physical Review B (Condensed Matter).
43(1), 723-727.
-
KLEIN, D. J., & TRINAJSTIC, N.
(1990).
VALENCE-BOND THEORY AND CHEMICAL-STRUCTURE. Journal of Chemical Education.
67(8), 633-637.
-
KLEIN, D. J., & ZIVKOVIC, T. P.
(1990).
GRAPHICAL AND COLOR-PAIRING SYMMETRIES. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
37(4), 423-436.
-
Klein, D. J., & Trinajsti, N.
(1990).
Pascal recurrence algorithm for Kekul-structure counts of benzenoid and coronoid hydrocarbons. Computational and Theoretical Chemistry.
206(1-2), 135-142.
-
Klein, D. J., & Schmalz, T. G.
(1990).
Exact enumeration of long-range-ordered dimer coverings on the square-planar lattice. Physical Review B (Condensed Matter).
41(4), 2244-2248.
-
Zivkovic, T. P., Sandleback, B. L., Schmalz, T. G., & Klein, D. J.
(1990).
Heisenberg model for the square-planar lattice and fragments. Physical Review B (Condensed Matter).
41(4), 2249-2256.
-
CHEN, R. S., CYVIN, S. J., CYVIN, B. N., BRUNVOLL, J., & KLEIN, D. J.
(1990).
METHODS OF ENUMERATING KEKULE STRUCTURES, EXEMPLIFIED BY APPLICATIONS TO RECTANGLE-SHAPED BENZENOIDS. Topics in Current Chemistry.
153, 227-253.
-
KLEIN, D. J., & TRINAJSTIC, N.
(1990).
PASCAL RECURRENCE ALGORITHM FOR KEKULE-STRUCTURE COUNTS OF BENZENOID AND CORONOID HYDROCARBONS. 65(1-2), 135-142.
-
KLEIN, D. J.
(1990).
SEMIEMPIRICAL VALENCE BOND VIEWS FOR BENZENOID HYDROCARBONS. Topics in Current Chemistry.
153, 57-83.
-
NIKOLIC, S., TRINAJSTIC, N., & KLEIN, D. J.
(1990).
THE CONJUGATED-CIRCUIT MODEL. Computers & Chemistry.
14(4), 313-322.
-
KLEIN, D. J., ALEXANDER, S. A., & RANDIC, M.
(1989).
POLYRADICALS AND HIGH-SPIN HYDROCARBONS. MOLECULAR CRYSTALS AND LIQUID CRYSTALS.
176(1), 109-114.
-
NIKOLIC, S., RANDIC, M., KLEIN, D. J., PLAVSIC, D., & TRINAJSTIC, N.
(1989).
THE CONJUGATED-CIRCUIT MODEL - APPLICATION TO BENZENOID HYDROCARBONS. JOURNAL OF MOLECULAR STRUCTURE.
198(C), 223-237.
-
Garca-Bach, M. A., Valenti, R., & Klein, D. J.
(1989).
Covalent excitations of a polyphene polymer via A Herndon-Simpson model. Computational and Theoretical Chemistry.
185(C), 287-296.
-
KLEIN, D. J., & SCHMALZ, T. G.
(1989).
EXACT GROUND-STATE FOR A HERNDON-SIMPSON MODEL VIA RESONANCE THEORETIC CLUSTER-EXPANSION. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
35(3), 373-383.
-
KLEIN, D. J., GARCIABACH, M. A., & SEITZ, W. A.
(1989).
VARIATIONAL LOCALIZED-SITE CLUSTER EXPANSIONS .16. EXCITATIONS. 54(C), 275-285.
-
POSHUSTA, R. D., SCHMALZ, T. G., & KLEIN, D. J.
(1989).
HEISENBERG-MODEL CLUSTER-EXPANSION FOR HALF-FILLED HUBBARD AND PPP MODELS. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics.
66(2), 317-332.
-
El-Basil, S., & Klein, D. J.
(1989).
FIBONACCI NUMBERS IN THE TOPOLOGICAL THEORY OF BENZENOID HYDROCARBONS AND RELATED GRAPHS. Journal of Mathematical Chemistry.
3(1), 1-23.
-
KLEIN, D. J., & TRINAJSTIC, N.
(1989).
FOUNDATIONS OF CONJUGATED-CIRCUITS MODELS. Pure and Applied Chemistry.
61(12), 2107-2115.
-
HITE, G. E., ZIVKOVIC, T. P., & KLEIN, D. J.
(1988).
CONJUGATED CIRCUIT-THEORY FOR GRAPHITE. Theoretica chimica acta.
74(5), 349-361.
-
KLEIN, D. J., SCHMALZ, T. G., ELBASIL, S., RANDIC, M., & TRINAJSTIC, N.
(1988).
KEKULE COUNT AND ALGEBRAIC STRUCTURE COUNT FOR UNBRANCHED ALTERNANT CATA-FUSENES. 48(1), 99-107.
-
KLEIN, D. J., & SEITZ, W. A.
(1988).
PAULING-WHELAND RESONANCE THEORY OF BENZENOID HYDROCARBONS. 46(C), 167-181.
-
ALEXANDER, S. A., & KLEIN, D. J.
(1988).
HIGH-SPIN CARBENES. Journal of the American Chemical Society.
110(11), 3401-3405.
-
SEITZ, W. A., KLEIN, D. J., & HITE, G. E.
(1988).
INTERACTING DIMERS ON A SIERPINSKI GASKET. DISCRETE APPLIED MATHEMATICS.
19(1-3), 339-348.
-
SCHMALZ, T. G., SEITZ, W. A., KLEIN, D. J., & HITE, G. E.
(1988).
ELEMENTAL CARBON CAGES. Journal of the American Chemical Society.
110(4), 1113-1127.
-
KLEIN, D. J., HERNDON, W. C., & RANDIC, M.
(1988).
ON THE CLASSIFICATION OF POLYHEX POLYMERS. New Journal of Chemistry.
12(1), 71-76.
-
KLEIN, D. J.
(1987).
EXCHANGE PERTURBATION THEORIES. 32(3), 377-396.
-
Klein, D. J., Zivkovic, T. P., & Trinajstic, N.
(1987).
RESONANCE IN RANDOM pi-NETWORK POLYMERS. Journal of Mathematical Chemistry.
1(3), 309-334.
-
RANDIC, M., SOLOMON, V., GROSSMAN, S. C., KLEIN, D. J., & TRINAJSTIC, N.
(1987).
RESONANCE ENERGIES OF LARGE CONJUGATED HYDROCARBONS BY A STATISTICAL-METHOD. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
32(1), 35-59.
-
KLEIN, D. J., & RANDIC, M.
(1987).
INNATE DEGREE OF FREEDOM OF A GRAPH. Journal of Computational Chemistry.
8(4), 516-521.
-
KLEIN, D. J.
(1986).
MATHEMATICAL CHEMISTRY. Chemical and engineering news.
64(22), 3-3.
-
SCHMALZ, T. G., SEITZ, W. A., KLEIN, D. J., & HITE, G. E.
(1986).
C-60 CARBON CAGES. 130(3), 203-207.
-
KLEIN, D. J., SEITZ, W. A., & SCHMALZ, T. G.
(1986).
ICOSAHEDRAL SYMMETRY CARBON CAGE MOLECULES. Nature.
323(6090), 703-706.
-
KLEIN, D. J., HITE, G. E., & SCHMALZ, T. G.
(1986).
TRANSFER-MATRIX METHOD FOR SUBGRAPH ENUMERATION - APPLICATIONS TO POLYPYRENE FUSENES. Journal of Computational Chemistry.
7(4), 443-456.
-
KLEIN, D. J., HITE, G. E., SEITZ, W. A., & SCHMALZ, T. G.
(1986).
DIMER COVERINGS AND KEKULE STRUCTURES ON HONEYCOMB LATTICE STRIPS. Theoretica chimica acta.
69(5-6), 409-423.
-
HITE, G. E., METROPOULOS, A., KLEIN, D. J., SCHMALZ, T. G., & SEITZ, W. A.
(1986).
EXTENDED PI-NETWORKS WITH MULTIPLE SPIN-PAIRING PHASES - RESONANCE-THEORY CALCULATIONS ON POLY-POLYPHENANTHRENES. Theoretica chimica acta.
69(5-6), 369-391.
-
KLEIN, D. J., ALEXANDER, S. A., SEITZ, W. A., SCHMALZ, T. G., & HITE, G. E.
(1986).
WAVE-FUNCTION COMPARISONS FOR THE VALENCE-BOND MODEL FOR CONJUGATED PI-NETWORKS. Theoretica chimica acta.
69(5-6), 393-407.
-
KLEIN, D. J.
(1986).
CHEMICAL GRAPH-THEORETIC CLUSTER EXPANSIONS. 30(S20), 153-171.
-
TRINAJSTIC, N., KLEIN, D. J., & RANDIC, M.
(1986).
ON SOME SOLVED AND UNSOLVED PROBLEMS OF CHEMICAL GRAPH-THEORY. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
30(S20), 699-742.
-
KLEIN, D. J., SCHMALZ, T. G., HITE, G. E., & SEITZ, W. A.
(1986).
RESONANCE IN C-60, BUCKMINSTERFULLERENE. Journal of the American Chemical Society.
108(6), 1301-1302.
-
RANDIC, M., OAKLAND, D. O., & KLEIN, D. J.
(1986).
SYMMETRY PROPERTIES OF CHEMICAL GRAPHS .9. THE VALENCE TAUTOMERISM IN THE P7(3-) SKELETON. Journal of Computational Chemistry.
7(1), 35-54.
-
KLEIN, D. J., SCHMALZ, T. G., HITE, G. E., METROPOULOS, A., & SEITZ, W. A.
(1985).
THE POLY-POLYPHENANTHRENE FAMILY OF MULTI-PHASE PI-NETWORK POLYMERS IN A VALENCE-BOND PICTURE. 120(4-5), 367-371.
-
SEITZ, W. A., KLEIN, D. J., SCHMALZ, T. G., & GARCIABACH, M. A.
(1985).
THE POLY-POLYACENE FAMILY OF MULTI-PHASE PI-NETWORK POLYMERS IN A VALENCE-BOND PICTURE. 115(2), 139-143.
-
KLEIN, D. J., SCHMALZ, T. G., SEITZ, W. A., & HITE, G. E.
(1985).
OVERVIEW OF HUCKEL-THEORETIC AND RESONANCE-THEORETIC APPROACHES TO PI-NETWORK POLYMERS. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
28(S19), 707-718.
-
KLEIN, D. J., & TRINAJSTIC, N.
(1984).
HUCKEL RULES AND ELECTRON CORRELATION. 106(26), 8050-8056.
-
KLEIN, D. J., HITE, G. E., SCHMALZ, T. G., & SEITZ, W. A.
(1984).
SPIRALLING SELF-AVOIDING WALKS. Journal of Physics A: Mathematical and General.
17(4), L209-L214.
-
SCHMALZ, T. G., HITE, G. E., & KLEIN, D. J.
(1984).
COMPACT SELF-AVOIDING CIRCUITS ON TWO-DIMENSIONAL LATTICES. Journal of Physics A: Mathematical and General.
17(2), 445-453.
-
KLEIN, D. J.
(1984).
SEMIREGULAR INDUCTION OF GROUP-REPRESENTATIONS. Journal of Mathematical Physics.
25(2), 200-203.
-
KLEIN, D. J., & SEITZ, W. A.
(1984).
SELF-INTERACTING SELF-AVOIDING WALKS ON THE SIERPINSKI GASKET. 45(6), L241-L247.
-
RUCH, E., & KLEIN, D. J.
(1983).
DOUBLE COSETS IN CHEMISTRY AND PHYSICS. 63(6), 447-472.
-
Ruch, E., & Klein, D. J.
(1983).
Double cosets in chemistry and physics. Theoretical Chemistry Accounts.
63(6), 447-472.
-
Klein, D. J., & Seitz, W. A.
(1983).
Self-similar self-avoiding structures: Models for polymers. Proceedings of the National Academy of Sciences of the United States of America.
80(10), 3125-3128.
-
KLEIN, D. J.
(1983).
VALENCE BOND THEORY FOR CONJUGATED HYDROCARBONS. Pure and Applied Chemistry.
55(2), 299-306.
-
KLEIN, D. J., SEITZ, W. A., GARCIABACH, M. A., PICONE, J. M., & FOYT, D. C.
(1983).
VARIATIONAL LOCALIZED-SITE CLUSTER EXPANSIONS .11. COHERENT STATE DERIVATION OF EFFECTIVE HEISENBERG HAMILTONIANS. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
24(S17), 555-571.
-
KLEIN, D. J., SEITZ, W. A., & KILPATRICK, J. E.
(1982).
BRANCHED POLYMER MODELS. Journal of Applied Physics.
53(10), 6599-6603.
-
KLEIN, D. J.
(1982).
GROUND-STATE FEATURES FOR HEISENBERG MODELS. Journal of Chemical Physics.
77(6), 3098-3100.
-
KLEIN, D. J., NELIN, C. J., ALEXANDER, S., & MATSEN, F. A.
(1982).
HIGH-SPIN HYDROCARBONS. Journal of Chemical Physics.
77(6), 3101-3108.
-
POSHUSTA, R. D., & KLEIN, D. J.
(1982).
NOVEL ABINITIO CORRELATED CALCULATIONS FOR AN INFINITE CHAIN OF HYDROGEN-ATOMS. Physical Review Letters.
48(22), 1555-1558.
-
GARCIABACH, M. A., & KLEIN, D. J.
(1982).
GROUND-STATE OF THE ANTI-FERROMAGNETIC HEISENBERG CHAIN WITH NEAREST-NEIGHBOR AND NEXT-NEAREST-NEIGHBOR INTERACTIONS. Physics Letters, Section A: General, Atomic and Solid State Physics.
89(2), 101-102.
-
KLEIN, D. J.
(1982).
EXACT GROUND-STATES FOR A CLASS OF ANTI-FERROMAGNETIC HEISENBERG MODELS WITH SHORT-RANGE INTERACTIONS. Journal of Physics A: Mathematical and General.
15(2), 661-671.
-
KLEIN, D. J.
(1982).
TREEDIAGONAL MATRICES AND THEIR INVERSES. Linear Algebra and Its Applications.
42(FEB), 109-117.
-
SEITZ, W. A., & KLEIN, D. J.
(1981).
EXCLUDED VOLUME EFFECTS FOR BRANCHED POLYMERS - MONTE-CARLO RESULTS. Journal of Chemical Physics.
75(10), 5190-5193.
-
KLEIN, D. J.
(1981).
RIGOROUS RESULTS FOR BRANCHED POLYMER MODELS WITH EXCLUDED VOLUME. Journal of Chemical Physics.
75(10), 5186-5189.
-
KLEIN, D. J.
(1980).
EXTENSION OF THE DIRAC IDENTITY. 13(10), 3141-3146.
-
Klein, D. J.
(1979).
Long-Range Order for Spin Pairing in Valence Bond Theory. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
16(S13), 293-303.
-
TRINAJSTIC, N., RANDIC, M., & KLEIN, D. J.
ON THE QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP IN DRUG RESEARCH. Acta pharmaceutica Jugoslavica.
36(2), 267-279.
-
Ona, O. B., Ferrer, M., Alcoba, D. R., Torre, A., Lain, L., Massaccesi, G., ... Oliva-Enrich, J. M.
(2023).
A quantum-chemical study of boro-fullerenes B60H60, B60F30H30, and B60F60. Computational and Theoretical Chemistry.
1220, 113987-113987.
-
book
-
Klein, D. J.
(2002).
Resonating valence-bond theories for carbon -networks and classical/quantum connections. Ed. 10.
-
Klein, D. J.
(2002).
Resonating valence-bond theories for carbon -networks and classical/quantum connections. Ed. 10.
-
chapter
-
Klein, D. J., & Ivanciuc, T.
(2006).
Directed Reaction Graphs as Posets. Partial Order in Environmental Sciences and Chemistry.
(pp. 35-57).
Springer Nature.
-
Klein, D. J., & Ivanciuc, T.
(2006).
Directed Reaction Graphs as Posets. Partial Order in Environmental Sciences and Chemistry.
(pp. 35-57).
Springer Nature.
-
conference paper
-
Cheranovskii, V. O., Ezerskayaa, E. V., Klein, D. J., & Tokarev, V. V.
(2017).
Ground-State Spin of Hubbard Ladder Model with Infinite Electron Repulsion. Acta Physica Polonica A.
916-918.
-
Klein, D. J., & March, N. H.
(2012).
Molecular Conductance in Relation to Inverse Transport Theory and to Chemical Bond Order. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
99-102.
-
Klein, D. J., & Oliva, J. M.
(2010).
Composite-System Models. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
2784-2800.
-
Griffin, L. L., Vijayakumar, V., & Klein, D. J.
(2009).
DFT study of topology and energy of local defects in large graphitic hydrocarbon molecules. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Oliva, J. M., Klein, D. J., Schleyer, P., & Serrano-Andres, L.
(2009).
Design of carborane molecular architectures with electronic structure computations: From endohedral and polyradical systems to multidimensional networks. Pure and Applied Chemistry.
719-729.
-
Klein, D. J., Rosenfeld, V., & Restrepo, G.
(2009).
Stereo-Chemical Combinatorics & Beyond. AIP Conference Proceedings.
421-424.
-
Klein, D. J.
(2008).
Defected/decorated benzenoid/graphitic nanostructures. Pure and Applied Chemistry.
1399-1414.
-
Griffin, L. L., Klein, D. J., & Balaban, A. T.
(2006).
PHYS 571-Linear polyamantanes: An ab initio and DFT quantum chemical study of bulk properties. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Klein, D. J., & Balaban, A. T.
(2006).
The eight classes of positive-curvature graphitic nanocones. Journal of Chemical Information and Modeling.
307-320.
-
Misra, A., Klein, D. J., Datta, S. N., & March, N. H.
(2003).
Internal energy and magnetic moment of three-dimensional ferromagnets. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
451-454.
-
Klein, D. J.
(2003).
Quasilocal defects in regular planar networks: Categorization for molecular cones. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
600-616.
-
Wu, J., Schmalz, T. G., & Klein, D. J.
(2003).
Semilempirical valence-bond resonance energies for alternant conjugated hydrocarbons containing four-membered rings. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
455-460.
-
Klein, D. J.
(2002).
Topo-combinatoric categorization of quasi-local graphitic defects. Physical Chemistry, Chemical Physics - PCCP.
2099-2110.
-
Klein, D. J., & March, N. H.
(2001).
Molecular magnetism via resonating valence bonds for conjugated radicals and selected transition metal complexes. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
327-344.
-
Bytautas, L., & Klein, D. J.
(2000).
Mean Wiener numbers and other mean extensions for alkane trees. 471-481.
-
March, N. H., Klein, D. J., Ray, A. K., & Wu, X.
(1999).
Si-n clusters: Surface energy considerations for large n and all-electron Hartree-Fock calculations for n=45. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
829-838.
-
Griffin, L. L., & Klein, D. J.
(1999).
Small HOMO LUMO gap carborazines. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
U345-U345.
-
Griffin, L. L., Schmalz, T. G., Klein, D. J., Babic, D., & Balaban, A. T.
(1998).
Carbon-20 isomers studied by ab initio SCF, DFT, and semiempirical methods. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
U257-U257.
-
Schmalz, T. G., Flocke, N., & Klein, D. J.
(1998).
Valence bond study of fullerenes using the Heisenberg model. 47-59.
-
Klein, D. J.
(1996).
Scaled posets and dissimilarity measures in chemistry. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
36-CINF.
-
BABIC, D., TRINAJSTIC, N., & KLEIN, D. J.
(1994).
A NOTE ON A VARIANT OF THE LEAPFROG TRANSFORMATION OF CHEMICAL GRAPHS. Croatica Chemica Acta.
37-44.
-
SCHMALZ, T. G., & KLEIN, D. J.
(1993).
RENORMALIZATION-GROUP FOR THE LINEAR-CHAIN HEISENBERG-MODEL. Croatica Chemica Acta.
185-192.
-
BONCHEV, D., LIU, X. Y., & KLEIN, D. J.
(1993).
WEIGHTED SELF-RETURNING WALKS FOR STRUCTURE-PROPERTY CORRELATIONS. Croatica Chemica Acta.
141-150.
-
KLEIN, D. J.
(1991).
AROMATICITY, KEKULE STRUCTURES, AND CONJUGATED CIRCUITS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
21-COMP.
-
SCHMALZ, T. G., SANDLEBACK, B. L., & KLEIN, D. J.
(1991).
CHEMICAL GRAPH-THEORETIC CLUSTER EXPANSIONS - DIAMAGNETIC SUSCEPTIBILITY. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
30-COMP.
-
KLEIN, D. J., ALEXANDER, S. A., RANDIC, M., & SCHMALZ, T. G.
(1989).
POLYRADICALS AND HIGH-SPIN HYDROCARBONS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
59-ORGN.
-
KLEIN, D. J., SEITZ, W. A., SCHMALZ, T. G., & HITE, G. E.
(1988).
COMPUTATIONS FOR THE CONJUGATED CIRCUITS APPROACH. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
15-COMP.
-
POSHUSTA, R. D., & KLEIN, D. J.
(1983).
PROPERTIES OF SOLID HYDROGEN BY A NEW CORRELATED ABINITO METHOD. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
116-PHYS.
-
SEITZ, W. A., & KLEIN, D. J.
(1981).
DIMENSIONS OF BRANCHED POLYMERS WITH EXCLUDED VOLUME. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
56-PHYS.
-
Griffin, L. L., Schmalz, T. G., & Klein, D. J.
Abinitio study of the convergence of cluster expansion parameters for acyclic conjugated hydrocarbons. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
302-PHYS.
-
KLEIN, D. J., LIU, X. Y., RANDIC, M., & BALABAN, A. T.
FULLERENE AND CAGE INVARIANTS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
32-CINF.
-
Cheranovskii, V. O., Ezerskayaa, E. V., Klein, D. J., & Tokarev, V. V.
(2017).
Ground-State Spin of Hubbard Ladder Model with Infinite Electron Repulsion. Acta Physica Polonica A.
916-918.
-
institutional repository document
-
Trinajstić, N., Plavšić, D., & Klein, D..
(1990).
The Conjugated-Circuit Model Revisited. Croatica Chemica Acta.
-
Trinajstić, N., Plavšić, D., & Klein, D..
(1990).
The Conjugated-Circuit Model Revisited. Croatica Chemica Acta.
-
patent
-
Garfield, R., Balaban, A., Seitz, W., Klein, D., & Lesko, M.
(1997).
N-nitroso-N-substituted hydroxylamines as nitric oxide donors
-
Garfield, R., Balaban, A., Seitz, W., Klein, D., & Lesko, M.
(1997).
N-nitroso-N-substituted hydroxylamines as nitric oxide donors
Teaching
teaching activities
- CLGV001 Hullabaloo U:readings In Sci Instructor
- MARS470 Eco-environmental Model Instructor
- PHYS206 Newtonian Mechanics Engr & Sci Instructor
- PHYS207 Elec & Magnetism Engr & Sci Instructor
Contact
first name
- Douglas
has last name
- Klein
Other
- d-klein01@tamu.edu