| 2022 | Manuja Kothiyal, Santosh Kumar, and N. Sukumar: Investigation of chemical space networks using random matrix theory. In: Journal of Mathematical Chemistry, 60, 2022, 891–914 |
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| 2022 | Shawn K. Milano, Qingqiu Huang, Thuy-Tien T. Nguyen, Sekar Ramachandran, Aaron Finke, Irina Kriksunov, David Schuller, Marian Szebenyi, Elke Arenholz, Lee A. McDermott, N. Sukumar, Richard A. Cerione, William P. Katt: New insights into the molecular mechanisms of glutaminase C inhibitors in cancer cells using serial room temperature crystallography. In: Journal of Biological Chemistry, 298, 2022, 101535 |
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| 2020 | N. Sukumar: Ontological Status of Time in Chemistry. In: Foundations of Chemistry, 22, 2020, 353–361 |
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| 2017 | Pinaki Saha, Amol B. Rahane, Vijay Kumar, N. Sukumar: Electronic Origin of the Stability of Transition Metal Doped B14 Drum Shaped Boron Clusters and Their Assembly in to a Nanotube. In: Journal of Physical Chemistry C, 2017, 10728-10742 |
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| 2017 | Suman Kumar Mandal, Pinaki Saha, Parthapratim Munshi, N. Sukumar: Exploring Potent Ligand for Proteins: Insights from Knowledge-based Scoring Functions and Molecular Interaction Energies. In: Structural Chemistry, 2017, 1537-1552 |
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| 2017 | Abdur Rahim, Pinaki Saha, Kunal Kumar, N. Sukumar, Bani Kanta Sarma: Reciprocal carbonylcarbonyl interactions in small molecules and proteins. In: Nature Communications, 2017, 78 |
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| 2016 | Pinaki Saha, Amol B. Rahane, Vijay Kumar, N. Sukumar: Analysis of the electron density features of small boron ring clusters and the effects of doping. In: Physica Scripta, 2016, 053005 |
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| 2016 | Ganesh Prabhu, Sudeepto Bhattacharya, Michael P. Krein, N. Sukumar: Investigation of similarity and diversity threshold networks generated from diversity-oriented and focused chemical libraries. In: Journal of Mathematical Chemistry, 2016, 1916-1941 |
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| 2016 | Ke Wu, N. Sukumar, Nicholas A. Lanzillo, Chenchen Wang, Ramamurthy Rampi Ramprasad, Rui Ma, Aaron F. Baldwin, Greg Sotzing, Curt Breneman: Prediction of polymer properties using Infinite Chain Descriptors (ICD) and Machine Learning: Towards optimized dielectric polymeric materials. In: Journal of Polymer Science B: Polymer Physics, 2016, 2082-2091 |
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| 2014 | N. Sukumar, Ganesh Prabhu, Pinaki Saha: Applications of Genetic Algorithms in QSAR/QSPR modeling. In: Jayaraman Valadi, Patrick Siarry, Applications of Metaheuristics in Process Engineering. Springer, 2014. 315-324 |
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| 2014 | N. Sukumar, Michael P. Krein, Ganesh Prabhu, Sudeepto Bhattacharya, Subhabrata Sen: Network Measures for Chemical Library Design. In: Drug Development Research, 2014, 402-411 |
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| 2013 | Ghanshyam Pilania, Chenchen Wang, Ke Wu, N. Sukumar, Curt M. Breneman, Greg A. Sotzing, Rampi Ramprasad: New Group IV Chemical Motifs for Improved Dielectric Permittivity of Polyethylene. In: Journal of Chemical Information and Modeling, 2013, 879-886 |
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| 2013 | N. Sukumar: The atom in a molecule as a mereological construct in chemistry. In: Foundations of Chemistry, 2013, 303-309 |
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| 2012 | N. Sukumar (Editor): A Matter of Density: Exploring the Electron Density Concept in Chemical, Biological, and Materials Sciences. John Wiley, 2012 |
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| 2012 | N. Sukumar, Michael P. Krein: Graphs and networks in chemical and biological informatics: past, present, and future. In: Future Medicinal Chemistry, 2012, 16 |
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| 2012 | N. Sukumar, Michael Krein, Qiong Luo, Curt Breneman: MQSPR modeling in materials informatics: a way to shorten design cycles?. In: Journal of Material Science, 2012, 7703-7715 |
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| 2012 | N. Sukumar, Sourav Das, Michael Krein, Curt M. Breneman, Qiong Luo, Rahul Godawat, Shekhar Garde, Inna Vitol, Kristin P. Bennett: Molecular Descriptors for Biological Systems. In: Rajarshi Guha, Andreas Bender, Computational Approaches in Cheminformatics and Bioinformatics. John Wiley, 2012. 107-144 |
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| 2012 | N. Sukumar, Michael P. Krein, Mark J. Embrechts: Predictive Cheminformatics in Drug Discovery: Statistical Modeling for Analysis of Micro-Array and Gene Expression Data. In: Richard S. Larson, Biocomputing and Drug Discovery. Humana Press, 2012. |
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| 2011 | N. Sukumar, Sourav Das: Current trends in Virtual High-Throughput Screening using structure- and ligand-based methods. In: B. Kundu, Combinatorial Chemistry & High Throughput Screening. Bentham, 2011. 872-888 |
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| 2011 | Michael P. Krein, N. Sukumar: Exploration of the Topology of Chemical Spaces with Network Measures. In: Journal of Physical Chemistry A, 2011, 12905-12918 |
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| 2009 | Pankaj Kulshrestha, N. Sukumar, Jane S. Murray, Rossman F. Giese, Troy D. Wood: Computational Prediction of Antibody Binding Sites on Tetracycline Antibiotics: Electrostatic Potentials and Average Local Ionization Energies on Molecular Surfaces. In: Journal of Physical Chemistry A, 2009, 756-766 |
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| 2009 | N. Sukumar: The Chemist's Concept of Molecular Structure. In: Foundations of Chemistry, 2009, 7-20 |
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| 2008 | N. Sukumar, Michael Krein, Curt M. Breneman: Bio- and Chem-Informatics: Where do the twain meet?. In: Current Opinion in Drug Discovery and Development, 2008, 311-319 |
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| 2007 | Changjian Huang, Mark J. Embrechts, N. Sukumar, Curt M. Breneman: Data Fusion and Auto-fusion for Quantitative Structure-Activity Relationship (QSAR). In: Lecture Notes in Computer Science, 2007, 628-637 |
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| 2007 | N. Sukumar, Curt M. Breneman: QTAIM in Drug Discovery and Protein Modeling. In: Cherif F. Matta, R.J. Boyd, The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design. Wiley-VCH, 2007. |
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| 2006 | Scott Oloff, Shuxing Zhang, N. Sukumar, Curt Breneman, Alexander Tropsha: Chemometric Analysis of Ligand Receptor Complementarity: Identifying ComplementaryLigands Based on Receptor Information (CoLiBRI). In: Journal of Chemical Information and Modeling, 2006, 844-851 |
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| 2006 | C. Matthew Sundling, N. Sukumar, Hongmei Zhang, Curt M. Breneman, Mark J. Embrechts: Wavelets in Chemistry and Cheminformatics. In: Kenny B. Lipkowitz, Thomas R. Cundari, Valerie J. Gillet, Reviews in Computational Chemistry, Vol. 22. Wiley-VCH, 2006. 295-329 |
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| 2004 | Curt M. Breneman, N. Sukumar: New Developments in Molecular Modeling. Yearbook of Science and Technology. McGraw-Hill, 2004. |
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| 2004 | Minghu Song, Curt M. Breneman, N. Sukumar: Three-Dimensional Quantitative Structure-Activity Relationship Analyses of Piperidine-based CCR5 Receptor Antagonists. In: Bio-organic and Medicinal Chemistry, 2004, 489-499 |
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| 2003 | Curt M. Breneman, C. Matthew Sundling, N. Sukumar, Lingling Shen, William P. Katt, Mark J. Embrechts: New developments in PEST shape/property hybrid descriptors. In: Journal of Computer-Aided Molecular Design, 2003, 231-240 |
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| 2003 | Nihal Tugcu, Minghu H. Song, Curt M. Breneman, N. Sukumar, Kristin P. Bennett, Steven M. Cramer: Prediction of the effect of mobile-phase salt type on protein retention and selectivity in anion exchange systems. In: Analytical Chemistry, 2003, 3563-3572 |
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| 2003 | Christopher E. Whitehead, Curt M. Breneman, N. Sukumar, M. D. Ryan: Transferable Atom Equivalent Multi-Centered Multipole Expansion Method. In: Journal of Computational Chemistry, 2003, 512-529 |
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| 2002 | Curt M. Breneman, Kristin P. Bennett, Mark Embrechts, Steven Cramer, Minghu Song, Jinbo Bi, N. Sukumar: Descriptor Generation, Selection and Model Building in Quantitative Structure-Property Analysis. In: James N. Cawse, Experimental Design for Combinatorial and High Throughput Materials Development. John Wiley, 2002. 203-238 |
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| 2002 | Minghu Song, Curt M. Breneman, Jinbo Bi, N. Sukumar, Kristin P. Bennett, Steven Cramer, Nihal Tugcu: Prediction of Protein Retention Times in Anion-exchange Chromatography Systems using Support Vector Regression. In: Journal of Chemical Information and Computer Science, 2002, 1347-1357 |
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| 2001 | Cecilia B. Mazza, N. Sukumar, Curt M. Breneman, Steven Cramer: Prediction of Protein Retention in Ion-Exchange Systems Using Molecular Descriptors Obtained from Crystal Structure. In: Analytical Chemistry, 2001, 5457-5461 |
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| 1999 | Chutian Shu, N. Sukumar, C. P. Ursenbach: Adsorption of O2 on TiO2(110): A theoretical study. In: Journal of Chemical Physics, 1999, 10539-10544 |
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| 1998 | N. Sukumar, Sigrid D. Peyerimhoff: Nonadiabatic coupling of the 1A and 2A states of Ozone in the vicinity of their conical intersection and construction of Diabatic States. In: Molecular Physics, 1998, 61-70 |
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| 1997 | P. Raveendran, N. Sukumar and T. K. K. Srinivasan: Temperature Dependence of Phonon-Assisted Luminescence Intensity in GdTb(MoO4)3 Evidence for change in Electron-Lattice Coupling near Tc. In: Physical Review B, 1997, 4978-4982 |
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| 1996 | Harjinder Singh, N. Sukumar, B. M. Deb: Atom as a Complex System: One- and Two-Dimensional Cellular Automata Simulations. In: International Journal of Quantum Chemistry, 1996, 21-28 |
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| 1995 | N. Sukumar: Density Functional Theory of Born Couplings. In: International Journal of Quantum Chemistry, 1995, 423-432 |
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| 1995 | Thomas Neuheuser, N. Sukumar, Sigrid D. Peyerimhoff: Nonadiabatic Coupling of the 1A and 2A States of Ozone. In: Chemical Physics, 1995, 45-64 |
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| 1994 | N. Sukumar: Comment on Electron Flow and Electronegativity Equalization in the process of bond formation. In: Journal of Chemical Physics, 1994, 5390 |
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| 1994 | N. Sukumar: Density Functional Theory for Jahn-Teller Systems. In: International Journal of Quantum Chemistry, 1994, 809-816 |
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| 1993 | N. Sukumar Cellular Automaton Simulation of Solitonic Structures in the Su-Schrieffer-Heeger Hamiltonian. In: R. Broer, P.J.C. Aerts, P.S. Bagus, New Challenges in Computational Quantum Chemistry. University of Groningen, 1993. 270-277 |
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| 1993 | N. Sukumar, Harjinder Singh, B. M. Deb: Electron Charge and Current Densities, the Geometric Phase and Cellular Automata. In: Z. Naturforschung, 1993, 134-136 |
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| 1992 | B. M. Deb, Ranbir Singh, N. Sukumar: A Universal Density Criterion for Correlating the Radii and other Properties of Atoms and Ions. In: Journal of Molecular Structure (Theochem), 1992, 121-139 |
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| 1991 | N. Sukumar, B. M. Deb: Phase Associated with the Single-Particle Density of Many-Electron Systems. In: International Journal of Quantum Chemistry, 1991, 501-510 |
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| 1990 | Jane S. Murray, N. Sukumar, Shobha Ranganathan, Peter Politzer: A Computational Analysis of the Electrostatic Potentials and Relative Bond Strengths of Hydrazine and some of its 1,1-Dimethyl Derivatives. In: International Journal of Quantum Chemistry, 1990, 611-629 |
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| 1988 | Yongfeng Zhang, N. Sukumar, Jerry L. Whitten, Richard N. Porter: Ab initio Evaluation of the Born Correction, Born Couplings and Higher Derivative Matrix Elements with Gaussian Lobe Orbitals. In: Journal of Chemical Physics, 1988, 7662-7670 |
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| 1988 | Peter Politzer, N. Sukumar: An Examination of some Effects of OH Rotation in Phenol and p-Nitrophenol. In: Journal of Molecular Structure (Theochem), 1988, 439-449 |
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| 1988 | Peter Politzer, N. Sukumar, Keerthi Jayasuriya, Shoba Ranganathan: Computational Evaluation and Comparison of some Nitramine Properties. In: Journal of the American Chemical Society, 1988, 3425-3430 |
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| 1986 | N. Sukumar, Gerald A. Segal: Effect of Aqueous Solvation upon the Electronic Excitation Spectrum of Glycine Zwitterion: A Theoretical CI Study. In: Journal of the American Chemical Society, 1986, 6880-6884 |
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