Embedded Files
Chapter: Current Trends in QSAR and Machine Learning Models of Ionic Liquids: Efficient Tools for Designing Environmentally Safe Solvents for the Future, Supratik Kar and Jerzy Leszczynski. In P. Singh, S. Rajkhowa, A. Sen, J. Sarma eds.), Handbook of Ionic Liquids: Fundamentals, Applications and Sustainability, WILEY-VCH, December 29, 2023, pp. 369-394. https://doi.org/10.1002/9783527839520.ch19
Chapter: Tools and Software for Computer Aided Drug Design and Discovery, Siyun Yang, Supratik Kar and Jerzy Leszczynski. In K. Roy (ed.), Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development, 1st Edition, Elsevier, May 23, 2023, pp. 637-661. https://doi.org/10.1016/B978-0-443-18638-7.00017-7
Chapter: Databases for Drug Discovery and Development, Supratik Kar and Jerzy Leszczynski. In S. Kar and J. Leszczynski (eds.), Current Trends in Computational Modeling for Drug Discovery, Challenges and Advances in Computational Chemistry and Physics (Series editor J. Leszczynski), Vol. 35, Springer, Cham; 2023, pp. 269-298. https://doi.org/10.1007/978-3-031-33871-7_10
Chapter: On Complementary Approaches of Assessing the Predictive Potential of QSPR/QSAR Models. Andrey A. Toropov, Alla P. Toropova, Danuta Leszczynska, and Jerzy Leszczynski. In A. P. Toropova and A. A. Toropov (eds.), QSPR/QSAR Analysis Using SMILES and Quasi-SMILES, Challenges and Advances in Computational Chemistry and Physics (Series editor J. Leszczynski), Vol. 33, Springer, Cham; 2023, pp.397-420. https://doi.org/10.1007/978-3-031-28401-4_16
Chapter: SMILES and Quasi-SMILES in QSAR Modeling for Prediction of Physicochemical and Biochemical Properties, Siyun Yang, Supratik Kar, and Jerzy Leszczynski. In A. P. Toropova and A. A. Toropov (eds.), QSPR/QSAR Analysis Using SMILES and Quasi-SMILES, Challenges and Advances in Computational Chemistry and Physics (Series editor J. Leszczynski), Vol. 33, Springer, Cham; 2023, pp. 327-348. https://doi.org/10.1007/978-3-031-28401-4_13
Chapter: First-Principles Modeling of Non-covalent Interactions in Molecular Systems and Extended Materials. Pabitra Narayan Samanta, Devashis Majumdar, Szczepan Roszak, and Jerzy Leszczynski. In Practical Aspects of Computational Chemistry (Vol. 5) (J. Leszczynski and M. Shukla, Eds.), Springer, 2022, pp. 71 – 124. https://doi.org/10.1007/978-3-030-83244-5_3
Chapter: Application of Computational Approaches to Analysis of Multistep Chemical Reactions of Energetic Materials: Hydrolysis of Hexahydro- 1,3,5-Trinitro-1,3,5-Triazine (RDX) and Octahydro-1,3,5,7-Tetranitro-1,3,5,7- Tetrazocine (HMX). Liudmyla K. Sviatenko, Leonid Gorb, Danuta Leszczynska, Sergiy I. Okovytyy, Manoj K. Shukla, and Jerzy Leszczynski. In Practical Aspects of Computational Chemistry (Vol. 5) (J. Leszczynski and M. Shukla, Eds.), Springer, 2022, pp. 215 – 232. https://doi.org/10.1007/978-3-030-83244-5_6
Chapter: QSAR and machine learning modeling of toxicity of nanomaterials: a risk assessment approach. Supratik Kar and Jerzy Leszczynski. In Health and Environmental Safety of Nanomaterials: Polymer Nanocomposites and Other Materials Containing Nanoparticles (J. Njuguna, K. Pielichowski, H. Zhu, Eds.), 2nd edition, Elsevier, 2021, pp. 417-441. https://doi.org/10.1016/B978-0-12-820505-1.00016-X
Chapter: Slater-Type Orbitals. Devashis Majumdar, Pabitra Narayan Samanta, Szczepan Roszak, and Jerzy Leszczynski. In Basis Sets in Computational Chemistry (E. Perlt, Ed.), Lecture Notes in Chemistry, Vol. 107, Springer, 2021, pp. 17-40. https://doi.org/10.1007/978-3-030-67262-1_2
Chapter: Delving charge-transfer excitations in hybrid organic-inorganic hetero junction of dye-sensitized solar cell: Assessment of excitonic optical properties using the GW and Bethe-Salpeter Green’s function formalisms, P. Samanta, J. Leszczynski. In J. Roy, S. Kar, J. Leszczynski (eds.), Development of Solar Cells: Theory and Experiment, Challenges and Advances in Computational Physics, Vol. 32. Springer, 2021, pp. 99-126. https://doi.org/10.1007/978-3-030-69445-6_5
Chapter: Application of QSPR modeling in designing and prediction of power conversion-efficient solar cell, S. Kar, J. Roy, J. Leszczynski. In: J. Roy, S. Kar, J. Leszczynski (eds.), Development of Solar Cells: Theory and Experiment, Challenges and Advances in Computational Physics, Vol. 32. Springer, 2021, pp. 167-186. https://doi.org/10.1007/978-3-030-69445-6_7
Chapter: Computational screening of organic dye-sensitizers for dye-sensitized solar cells: DFT/TDDFT approach, J. Roy, S. Kar, J. Leszczynski. In: J. Roy, S. Kar, J. Leszczynski (eds.), Development of Solar Cells: Theory and Experiment, Challenges and Advances in Computational Physics, Vol. 32. Springer, 2021, pp. 187- 206. https://doi.org/10.1007/978-3-030-69445-6_8
Chapter: “Drug Databases for Development of Therapeutics Against Coronaviruses.” S. Kar, J. Leszczynski. In Kunal Roy (ed.), In Silico Modeling of Drugs Against Coronaviruses - Computational Tools and Protocols, Methods in Pharmacology and Toxicology Series, Springer, New York, NY, 2021. https://doi.org/10.1007/7653_2020_66
Chapter: “Ecotoxicity Databases for QSAR Modeling,” Shinjita Ghosh, Supratik Kar, Jerzy Leszczynski. In Kunal Roy, (ed.), Ecotoxicological QSARs (pp. 709-758). Springer Protocols, Humana Press, 2020. https://doi.org/10.1007/978-1-0716-0150-1
Chapter: “On Error Measures for Validation, and Uncertainty Estimation of Predictive QSAR Models,” Supratik Kar, Kunal Roy, Jerzy Leszczynski. In Agnieszka Gajewicz & Tomasz Puzyn (eds.).Computational Nanotoxicology: Challenges, Pitfalls and Perspectives (pp. 438–493). Jenny Stanford Publishing Pte. Ltd., 2019. https://doi.org/10.1201/9780429341373-10
Chapter: “Computational Methods of Interspecies Nanotoxicity Extrapolation,” Supratik Kar, Shinjita Ghosh, Jerzy Leszczynski. In Agnieszka Gajewicz & Tomasz Puzyn (eds.). Computational Nanotoxicology: Challenges, Pitfalls and Perspectives (pp. 401–435). Jenny Stanford Publishing Pte. Ltd., 2019. https://doi.org/10.1201/9780429341373-9
Chapter: “Impact of Pharmaceuticals on the Environment: Risk Assessment Using QSAR Modeling Approach,” Supratik Kar, Kunal Roy, and Jerzy Leszczynski. In Orazio Nicolotti (ed.), Computational Toxicology: Methods and Protocols, Methods in Molecular Biology, vol. 1800, pp. 141-169. Springer Nature, 2018. https://doi.org/10.1007/978-1-4939-7899-1_19
Chapter: “Applicability Domain: A Step Towards Confident Predictions and Decidability for QSAR Modeling,” Supratik Kar, Kunal Roy, Jerzy Leszczynski. In Orazio Nicolotti (ed.), Computational Toxicology: Methods and Protocols, Methods in Molecular Biology, Vol. 1800, (pp. 395-443). Springer Nature, 2018. https://doi.org/10.1007/978-1-4939-7899-1_6
Chapter: “In Silico Methods for Nanotoxicity Evaluation: Opportunities and Challenges,” Natalia Sizochenko, Alicja Mikolajczyk, Jerzy Leszczynski, and Tomasz Puzyn. In Vineet Kumar. Nandita Dasgupta, Shivendu Ranjan (eds.). Nanotoxicology: Toxicity Evaluation, Risk Assessment and Management (pp. 527–557). CRC Press Taylor & Francis Group, 2018. https://doi.org/10.1201/b21545-19
“On Applications of QSARs in Food and Agricultural Sciences: History and Critical Review of Recent Developments,” Supratik Kar, Kunal Roy and Jerzy Leszczynski. In K. Roy (ed.), Advances in QSAR Modeling, Vol. 24, Series: Challenges and Advances in Computational Chemistry and Physics (pp. 203-302). Springer, 2017. https://doi.org/10.1007/978-3-319-56850-8_7
“Quasi-SMILES as a Novel Tool for Prediction of Nanomaterials’ Endpoints,” A.P. Toropova, A.A. Toropov, A.M. Veselinovic, J.B. Veselinovic, D. Leszczynska, J. Leszczynski. In A. Speck-Planche (Ed.), Multi-Scale Approaches in Drug Discovery: From Empirical Knowledge to In Silico Experiments and Back, (pp. 191–221). Elsevier, 2017. https://doi.org/10.1016/B978-0-08-101129-4.00008-4
“Application of Quantum Mechanics and Molecular Mechanics in Chemoinformatics,” Natalia Sizochenko, Devashis Majumdar, Szczepan Roszak, Jerzy Leszczynski. In J. Leszczynski (Ed.), Handbook of Computational Chemistry, 2nd ed., Vol. V, (pp. 2041-2063). Springer, 2017. https://doi.org/10.1007/978-3-319-27282-5_52
“Fundamental Structural, Electronic, and Chemical Properties of Carbon Nanostructures: Graphene, Fullerenes, Carbon, Nanotubes, and Their Derivatives,” Tandabany C. Dinadayalane and Jerzy Leszczynski. In J. Leszczynski et al. (eds.), Handbook of Computational Chemistry, 2nd ed., Vol. III, (pp. 1175-1258). Springer, 2017. https://doi.org/10.1007/978-94-007-0711-5_22
“Computational Modeling of DNA and RNA Fragments,” Jirí Šponer, Manoj K. Shukla, Jing Wang, and Jerzy Leszczynski. In J. Leszczynski et al. (eds.), Handbook of Computational Chemistry, 2nd ed., Vol. IV, (pp. 1803-1826). Springer, 2017. https://doi.org/10.1007/978-3-319-27282-5_35
“Structural Evolution, Vibrational Signatures and Energetics of Niobium Clusters from Nb2 to Nb20,” Pham Vu Nhat, Devashis Majumdar, Jerzy Leszczynski and Minh Tho Nguyen. In M.T. Nguyen and B. Kiran (Eds.), Clusters: Structure, Bonding and Reactivity (in series “Challenges and Advances in Computational Chemistry and Physics,” Vol. 23), (pp. 87–135). Springer, 2017. https://doi.org/10.1007/978-3-319-48918-6_3
“Iodine Containing Drugs: Complexes of Molecular Iodine and Tri-iodide with Bioorganic Ligands and Lithium Halogenides in Aqueous Solutions,” G. A. Yudasheva, G. M. Zhidomirov, J. Leszczynski, A.I. Ilin. In J. Leszczynski, M.K.Shukla (Eds.), Practical Aspects of Computational Chemistry IV (pp. 279–301). Springer, 2016. https://doi.org/10.1007/978-1-4899-7699-4_10
“Development of the Latest Tools for Buildin g up "Nano-QSAR": Quantitative Features- Property/Activity Relationships (QFPRs/QFARs),”A. A. Toropov, A. P. Toropova, K. Nesmerak, A.M. Veselinovic, J. B. Veselinovic, D. Leszczynska, and J. Leszczynski. In In J. Leszczynski, M.K.Shukla (Eds.), Practical Aspects of Computational Chemistry IV (pp. 353–396). Springer, 2016. https://doi.org/10.1007/978-1-4899-7699-4_12
“Hydrogenated Graphene: Preparation, Properties, and Applications,” Tandabany C. Dinadayalane and Jerzy Leszczynski. In M. Aliofkhazraei, N. Ali, W. I. Milne, C. S. Ozkan, S. Mitura, and Juana L. Gervasoni (Eds.), Graphene Science Handbook: Fabrication Methods (pp. 431-450). CRC Press (Taylor & Francis Group): Boca Raton, FL, 2016.
“Possible Mechanisms of Uracil Synthesis from Cysteine - Theoretical Studies,” Jing Wang, Jiande Gu, Jerzy Leszczynski. In V. Novikov (Ed. In Chief), Modern Directions in Chemistry, Biology, Pharmacy and Biotechnology (pp. 117–124). Lviv Polytechnic Publishing House, 2015.
“QSPR/QSAR Analyses by Means of the CORAL Software: Results, Challenges, Perspectives.” A. A. Toropov, A. P. Toropova, E. Benfenati, O. Nicolotti, A.Carotti, K. Nesmerak, A. M. Veselinović, J. B. Veselinović, P. R. Duchowicz, D.Bacelo, E.A. Castro, B.Rasulev, D.Leszczynska, J.Leszczynski. In K. Roy (Ed.), Quantitative Structure—Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment (pp.560–585). IGI Global, 2015. https://doi.org/10.4018/978-1-4666-8136-1.ch015
“Principles of Nanotechnology.” Jerzy Leszczynski. In H. Baharvand and N. Aghdami (Eds.), Stem-Cell Nanoengineering (pp. 69-85). Hoboken, NJ: John Wiley & Sons, 2015.
“QSPR/QSAR Analyses by Means of the CORAL Software: Results, Challenges, Perspectives.” Toropov, A. A., Toropova, A. P., Benfenati, E., Nicolotti, O., Carotti, A., Nesmerak, K., Veselinović, A. M., Veselinović, J. B., Duchowicz, P. R., Bacelo, D., Castro, E. A., Rasulev, B. F., Leszczynska, D., & Leszczynski, J. In K. Roy (Ed.), Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment (pp. 560-585). Hershey, PA: Medical Information Science Reference, 2015. https://doi.org/10.4018/978-1-4666-8136-1.ch015
“Molecular Structures, Relative Stability, and Proton Affinities of Nucleotides: Broad View and Novel Findings.” Tetiana A. Zubatiuk, Gennady V. Palamarchuk, Oleg V. Shishkin, Leonid Gorb, Jerzy Leszczynski. In L. Gorb, V. Kuz’min, E. Muratov (Eds.). Application of Computational Techniques in Pharmacy and Medicine (Vol. 17, pp. 137–180). Springer, 2014. https://doi.org/10.1007/978-94-017-9257-8_5
“Nucleic Acids: Ground-State and Excited-State Properties, Structures, and Interactions and Environmental Aspects as Revealed by Computational Studies.” M. K. Shukla and J. Leszczynski. Pp. 1-8. In Reedijk, J. (Ed.), Elsevier Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. Waltham, MA: Elsevier, 2014. https://doi.org/10.1016/B978-0-12-409547-2.11020-0
“Models of the Interfaces in Superhard TiN-Based Heterostructures and Nanocomposites from First-Principles.” Volodymyr Ivashchenko, Stan Veprek, Patrice Turchi, and Jerzy Leszczynski. In Jerzy Leszczynski and Manoj K. Shukla (Eds.), Practical Aspects of Computational Chemistry III (pp. 45–92). Springer, 2014. https://doi.org/10.1007/978-1-4899-7445-7_2
“Growth Mechanism, Energetics and CO Affinities of Vanadium Doped Gold Clusters, AunV with n=1-20.” Pham Vu Nhat, Jerzy Leszczynski, and Minh Tho Nguyen. In Jerzy Leszczynski and Manoj K. Shukla (Eds.), Practical Aspects of Computational Chemistry III (pp. 107–150). Springer, 2014. https://doi.org/10.1007/978-1-4899-7445-7_4
“Advances in In Silico Research on Nerve Agents.” Devashis Majumdar, Szczepan Roszak, Jing Wang, Tandabany C. Dinadayalane, Bakhtiyor Rasulev, Henry Pinto, and Jerzy Leszczynski. In Jerzy Leszczynski and Manoj K. Shukla (Eds.), Practical Aspects of Computational Chemistry III (pp. 283–322). Springer, 2014. https://doi.org/10.1007/978-1-4899-7445-7_10
“Hints from Computational Chemistry: Mechanisms of Transformations of Simple Species into Purine and Adenine by Feasible Abiotic Processes.” Jing Wang, Jiande Gu, and Jerzy Leszczynski. In Jerzy Leszczynski and Manoj K. Shukla (Eds.), Practical Aspects of Computational Chemistry III (pp. 393–428). Springer, 2014. https://doi.org/10.1007/978-1-4899-7445-7_12
“Intrinsic Magnetism in Single-Walled Carbon Nanotubes of Finite Length.” Frank Hagelberg, Jianhua Wu, Anahita Ayasoufi, and Jerzy Leszczynski. In Jerzy Leszczynski and Manoj K. Shukla (Eds.), Practical Aspects of Computational Chemistry III (pp. 167–186). Springer, 2014. https://doi.org/10.1007/978-1-4899-7445-7_6
“Fundamental Properties of Graphene.” Henry P. Pinto and Jerzy Leszczynski. In Francis D'Souza and Karl M Kadish (Eds.), Handbook of Carbon Nano Materials, Volume 5: Graphene — Fundamental Properties (pp. 1-37). World Scientific, 2014. https://doi.org/10.1142/9789814566704_0001
“Graphene: Properties, Biomedical Applications and Toxicity”. Tandabany C. Dinadayalane, Danuta Leszczynska, and Jerzy Leszczynski. In Tomasz Puzyn and Jerzy Leszczynski (Eds.), Towards Efficient Designing of Safe Nanomaterials Innovative Merge of Computational Approaches and Experimental Techniques (pp. 1–26). RSC Publishing, 2012. https://doi.org/10.1039/9781849735476-00001
“Interactions of Carbon Nanostructures and Small Gold Clusters with Nucleic Acid Bases and Watson-Crick Base Pairs and Nanocontacts Involving Mn-C60-Mn (M == Au, Ag, and Pd; n == 2-8) System: Computational Elucidation of Structures and Characteristics”. Manoj K. Shukla, Frances Hill, and Jerzy Leszczynski. In Tomasz Puzyn and Jerzy Leszczynski (Eds.), Towards Efficient Designing of Safe Nanomaterials Innovative Merge of Computational Approaches and Experimental Techniques (pp. 108–147). RSC Publishing, 2012. https://doi.org/10.1039/9781849735476-FP005
“Nano-QSAR: Advances and Challenges”. B. Rasulev, A. Gajewicz, T. Puzyn, D. Leszczynska and J. Leszczynski. In Tomasz Puzyn and Jerzy Leszczynski (Eds.), Towards Efficient Designing of Safe Nanomaterials Innovative Merge of Computational Approaches and Experimental Techniques (pp. 220–256). RSC Publishing, 2012. https://doi.org/10.1039/9781849735476-00220
“Towards Involvement of Interactions of Nucleic Acid Bases with Minerals in the Origin of Life: Quantum Chemical Approach.” Andrea Michalkova and Jerzy Leszczynski. In J. Leszczynski and M. K. Shukla (Eds.), Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends (pp. 645-672). Springer, 2012. https://doi.org/10.1007/978-94-007-0919-5_21
“New Advances in QSPR/QSAR Analysis of Nitrocompounds: Solubility, Lipophilicity, and Toxicity”. Liudmyla N. Ognichenko, Victor E. Kuz'min, Leonid Gorb, Eugene N. Muratov, Anatoly G. Artemenko, Nikolay A. Kovdienko, G. Polishchuk, Frances C. Hill, and Jerzy Leszczynski. In J. Leszczynski and M. K. Shukla (Eds.), Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends (pp. 279–334). Vol. II. Springer, 2012. https://doi.org/10.1007/978-94-007-0923-2_8
“Progress in Predictions of Environmentally Important Physicochemical Properties of Energetic Materials: Applications of Quantum-Chemical Calculations”. Leonid Gorb, Frances C. Hill, Yana Kholod, Eugeniy N. Muratov, Victor E. Kuz'min, and Jerzy Leszczynski. In J. Leszczynski and M. K. Shukla (Eds.), Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends (pp. 335-360). Vol. II. Springer, 2012. https://doi.org/10.1007/978-94-007-0923-2_9
“Application of Quantum-Chemical Techniques to Model Environmental Mercury Depletion Reactions”. Devashis Majumdar, Szczepan Roszak, and Jerzy Leszczynski. In J. Leszczynski and M. K. Shukla (Eds.), Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends (pp. 435-470). Vol. II. Springer, 2012. https://doi.org/10.1007/978-94-007-0923-2_12
“Potential Path of DNA Damage: Electron Attachment-Induced DNA Single-Strand Breaks”. Jiande Gu, Jing Wang, and Jerzy Leszczynski. In J. Leszczynski and M. K. Shukla (Eds.), Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends (pp. 511-536). Vol. II. Springer, 2012.
“Fundamental Structural, Electronic, and Chemical Properties of Carbon Nanostructures: Graphene, Fullerenes, Carbon Nanotubes, and Their Derivatives”. Tandabany C. Dinadayalane, Jerzy Leszczynski. In J. Leszczynski (Ed.), Handbook of Computational Chemistry (pp. 793–867). Springer, 2012. https://doi.org/10.1007/978-94-007-6169-8_22-2
“Computational Modeling of DNA and RNA Fragments”. Jirí Sponer, Manoj K. Shukla, Jerzy Leszczynski. In J. Leszczynski (Ed.), Handbook of Computational Chemistry (pp. 1257–1275). Springer, 2012.
“Metal Interactions with Nucleobases, Base Pairs, and Oligomer Sequences; Computational Approach”. Jaroslav V. Burda,Jiri Šponer, Jerzy Leszczynski. In J. Leszczynski (Ed.), Handbook of Computational Chemistry (pp. 1277–1308). Springer, 2012. https://doi.org/10.1007/978-94-007-6169-8_36-2
“Structure and Bonding of Simple Manganese-containing Compounds”. M. T. Nguyen, D. Majumdar, J. Leszczynski, S. Roszak. In PATAI's Chemistry of Functional Groups (pp. 2–41). John Wiley & Sons, Ltd., 2011. http://dx.doi.org/10.1002/9780470682531.pat0535
“Nanoparticles: Towards Predicting Their Toxicity and Physico-Chemical Properties,” Bakhtiyor Rasulev, Danuta Leszczynska, Jerzy Leszczynski. In Eduardo A. Castro & A. K. Haghi (Eds.), Advanced Methods and Applications in Chemoinformatics: Research Progress and New Applications (pp. 92–110). IGI Global, 2011. http://dx.doi.org/10.4018/978-1-60960-860-6.ch003
"Nucleic Acids: Environmental Chemistry, Structures and Interactions as Revealed by Computational Studies" M. Shukla, J. Leszczynski. In Jerome O. Nriagu (Ed.), Encyclopedia of Environmental Health (pp. 193-201). Elsevier, 2011.
“Electronic Excited State Structures and Properties of Hydrated DNA Bases and Base Pairs”, M. Shukla and J. Leszczynski. In He-Li Han and Guang-Jiu Zhao (Eds.), Hydrogen Bonding and Transfer in the Excited State (pp 125-147),Vol. I, John Wiley & Sons, 2010. https://doi.org/10.1002/9780470669143.ch5
“Evaluation of Proton Transfer in DNA Constituents: Development and Application of Ab initio Based Reaction Kinetics”, D. Kosenkov, Y. Kholod, L. Gorb and J. Leszczynski. In P. Paneth and A. Dybala-Defratyka (Eds.), Kinetics and Dynamics: From Nano- to Bio-Scale (pp. 187-211), in the book series Challenges and Advances in Computational Chemistry and Physics, J. Leszczynski (Ed.), Vol. 12, Springer, Netherlands, 2010. https://doi.org/10.1007/978-90-481-3034-4_7
“Nanomaterials – a Next Great Challenge for QSAR Modelers”, T. Puzyn, A. Gajewicz, D. Leszczynska and J. Leszczynski. In T. Puzyn, J. Leszczynski, M. Cronin (Eds.), Recent Advances in QSAR Studies: Methods and Applications (pp. 383-409), in the book series Challenges and Advances in Computational Chemistry and Physics, J. Leszczynski (Ed.), Vol. 8, Springer, Netherlands, 2010. https://doi.org/10.1007/978-1-4020-9783-6_14
“Relativistic Symmetries in the Electronic Structure and Properties of Molecules”, D. Majumdar, S. Roszak and J. Leszczynski. In M. Barysz and Y. Ishikawa (Eds.), Relativistic Methods for Chemists (pp. 373-405), in the book series Challenges and Advances in Computational Chemistry and Physics, J. Leszczynski (Ed.), Vol. 10, Springer, Netherlands, 2010. https://doi.org/10.1007/978-1-4020-9975-5_9
“Quantitative Structure - Activity Relationships (QSARs) in the European REACH System: Could these Approaches be applied to Nanomaterials?” T. Puzyn, D. Leszczynska, J. Leszczynski. In J. Leszczynski and M. Shukla (Eds.), Practical Aspects of Computational Chemistry: Methods, Concepts and Applications (pp 201-216). Springer, Netherlands, 2009. https://doi.org/10.1007/978-90-481-2687-3_9
“Dihydrogen bonds – novel feature of hydrogen bond interactions.” S. J. Grabowski and J. Leszczynski. In J. Leszczynski and M. Shukla (Eds.), Practical Aspects of Computational Chemistry: Methods, Concepts and Applications (pp 255-276). Springer, Netherlands, 2009. https://doi.org/10.1007/978-90-481-2687-3_12
“Catalytic decomposition of organophosphorus Compounds.” A. Michalkova and J. Leszczynski. In J. Leszczynski and M. Shukla (Eds.), Practical Aspects of Computational Chemistry: Methods, Concepts and Applications (pp 277-296). Springer, Netherlands, 2009. https://doi.org/10.1007/978-90-481-2687-3_13
“Toward understanding of hydrogen storage in single-walled carbon nanotubes by investigations of chemisorption mechanism”, T. C. Dinadayalane and Jerzy Leszczynski. In J. Leszczynski and M. Shukla (Eds.), Practical Aspects of Computational Chemistry: Methods, Concepts and Applications (pp 297-314). Springer, Netherlands, 2009. https://doi.org/10.1007/978-90-481-2687-3_14
“Conformational Flexibility of Pyrimidine Ring in Nucleic Acid Bases”, O. V. Shishkin, L. Gorb and J. Leszczynski. In J. Leszczynski and M. Shukla (Eds.), Practical Aspects of Computational Chemistry: Methods, Concepts and Applications (pp 399-414). Springer, Netherlands, 2009. https://doi.org/10.1007/978-90-481-2687-3_21
“Stability and Structures of the DNA Base Tetrads: A Role of Metal Ions,” J. Gu, J. Wang and J. Leszczynski, In J. Leszczynski and M. Shukla (Eds.), Practical Aspects of Computational Chemistry: Methods, Concepts and Applications (pp. 445-454). Springer, Netherlands, 2009. https://doi.org/10.1007/978-90-481-2687-3_23
“Dihydrogen Bonds: Novel Features of hydrogen Bond interactions,” Grabowski, S., Leszczynski, J., In J. Leszczynski & M. Shukla (Eds.), Practical Aspects of Computational Chemistry. Methods, Concepts and Applications (pp. 255-276). Springer, Netherlands, 2009. https://doi.org/10.1007/978-90-481-2687-3_12
“New Approach to QSPR Modelling of Fullerene C60 Solubility in Organic Solvents: An Application of SMILES-Based Optimal Descriptors”, A.A. Toropov, B.F. Rasulev, D. Leszczynska, J. Leszczynski. In F. Cataldo, and T. Da Ros (Eds.), Medicinal Chemistry and Pharmacological Potential of Fullerenes and Carbon Nanotubes (pp. 337-350). Springer, Netherlands, 2008. https://doi.org/10.1007/978-1-4020-6845-4_14
“Radiation Induced Molecular Phenomena in Nucleic Acids: A Brief Introduction” M.K. Shukla and Jerzy Leszczynski. In M.K. Shukla and J. Leszczynski (Eds.), Radiation Induced Molecular Phenomena in Nucleic Acid (pp 1-14), in the book series Challenges and Advances in Computational Chemistry and Physics, Jerzy Leszczynski (Ed.), Vol. 5, Springer, Netherlands, 2008. https://doi.org/10.1007/978-1-4020-8184-2_1
“Computational Study of UV-Induced Excitations of DNA Fragments.” M.K. Shukla and Jerzy Leszczynski. In M.K. Shukla and J. Leszczynski (Eds.), Radiation Induced Molecular Phenomena in Nucleic Acid (pp. 369-393), in the book series Challenges and Advances in Computational Chemistry and Physics, Jerzy Leszczynski (Ed.), Vol. 5, Springer, Netherlands, 2008. https://doi.org/10.1007/978-1-4020-8184-2_14
“A Quest for Efficient Methods of Decomposition of Organophosphorous Compounds: Modeling Adsorption and Decomposition Processes.” A. Michalkova, L. Gorb and J. Leszczynski. In W.A. Sokalski (Ed.), Molecular Materials with Specific Interactions (pp. 565-592), in the book series Challenges and Advances in Computational Chemistry and Physics, J. Leszczynski (Ed.), Vol. 4, Springer, Netherlands, 2007. https://doi.org/10.1007/1-4020-5372-X_16
“Toward Nanomaterials: Structural, Energetic and Reactivity Aspects of Single-walled Carbon Nanotubes.” T. C. Dinadayalane and Jerzy Leszczynski. In P. B. Balbuena & J. M. Seminario (Eds.), Nanomaterials: Design and Simulation (pp. 167–199), in the series Theoretical and Computational Chemistry, 2007. https://doi.org/10.1016/S1380-7323(06)80009-9
“Guanine: Structures, Properties and Interactions – From the Isolated Ground State to Excited States in Polar Solvent.” M. K. Shukla and J. Leszczynski. In Theodore Simos (Ed.), Trends and Perspectives in Modern Computational Science (pp. 209-221). CRC Press, 2006. https://doi.org/10.1201/b12251-15
“Unrevealing the Nature of Hydrogen Bonds: PI-Electron Delocalization Shapes H-Bond Features. Intramolecular and Intermolecular Resonance-Assisted Hydrogen Bonds.” S. J. Grabowski and J. Leszczynski. In S. J. Grabowski (Ed.), Hydrogen Bonding – New Insights (pp. 487-512), in the book series Challenges and Advances in Computational Chemistry and Physics, J. Leszczynski (Ed.), Vol. 3, Springer, Netherlands, 2006. https://doi.org/10.1007/978-1-4020-4853-1_14
“Towards the Elucidation of the Activation of Cisplatin in Anticancer Treatment.” J. V. Burda, J. Sponer and J. Leszczynski. In J. Leszczynski (Ed.), Computational Chemistry: Reviews of Current Trends (pp. 265-321), Vol. 10, World Scientific, 2006. https://doi.org/10.1142/9789812773876_0006
“Interaction of Metal Cations with Nucleic Acids and their Building Units.” J.E. Sponer, J.V. Burda, J. Leszczynski, and J. Sponer. In J. Sponer and F. Lankas (Eds.), Computational Studies of RNA and DNA (pp. 398-410), in the book series Challenges and Advances in Computational Chemistry and Physics, J. Leszczynski (Ed.), Vol. 2, Springer, Netherlands, 2006. https://doi.org/10.1007/978-1-4020-4851-3_15
“Comparative Study of Quantum Mechanical Methods Related to Nucleic Acid Bases: Electronic Spectra, Excited State Structures and Interactions.” M.K. Shukla and J. Leszczynski. In J. Sponer and F. Lankas (Eds.), Computational Studies of RNA and DNA (pp. 433-461), in the book series Challenges and Advances in Computational Chemistry and Physics, J. Leszczynski (Ed.), Vol. 2, Springer, Netherlands, 2006.
“Is a Dihydrogen Bond a Unique Phenomenon?” S. J. Grabowski and J. Leszczynski. In J. Leszczynski (Ed.), Computational Chemistry: Reviews of Current Trends (pp. 195-235), Vol. 9, World Scientific, 2005. https://doi.org/10.1142/9789812701305_0006
“Computer Simulation of Fullerenes and Fullerites,” I. Yanov and J. Leszczynski. In J. Leszczynski (Ed.), Computational Materials Science (pp. 85-118), in the series Theoretical and Computational Chemistry, Vol. 15, Elsevier, 2004.
“Clusters, the Intermediate State of Matter,” S. Roszak and J. Leszczynski. In J. Leszczynski (Ed.), Computational Materials Science (pp. 67-84), in the series Theoretical and Computational Chemistry, Vol. 15, Elsevier, 2004.
“Excited States of Nucleic Acid Bases,” M.K. Shukla and J. Leszczynski. In J. Leszczynski (Ed.), Computational Chemistry: Reviews of Current Trends (pp. 249-344), Vol. 8, World Scientific, 2003. https://doi.org/10.1142/9789812564368_0006
“Interactions of Model Organic Species and Explosives with Clay Minerals,” A. Michalkova, L. Gorb and J. Leszczynski. In P. Politzer and J.S. Murray (Eds.), Energetic Materials (pp. 341-388), in the series Theoretical and Computational Chemistry, Vol. 12, Elsevier, 2003. http://dx.doi.org/10.1016/S1380-7323(03)80014-6
“Imperfect Fullerene Molecules. An ab initio Study,” I. Yanov and J. Leszczynski. In A. Graja, B.R. Bulka and Kajzar (Eds.), Molecular Low Dimensional and Nanostructured Materials for Advanced Applications (pp. 247-250), in the NATO ASI series Mathematics, Physics and Chemistry, Kluwer Academic Publishers, 2002. https://doi.org/10.1007/978-94-010-0349-0_24
“Binding in Clusters with Closed-Subshell Atoms (Alkaline-Earth Elements),” I.G. Kaplan, S. Roszak, J. Leszczynski. In Advances in Quantum Chemistry (pp. 257-278), Vol. 40, Academic Press, 2001. https://doi.org/10.1016/S0065-3276(01)40020-7
“Ionic Clusters with Weakly Interacting Components-Magic Numbers Rationalized by the Shell Structure,” S. Roszak and J. Leszczynski. In J. Leszczynski (Ed.), Computational Chemistry: Reviews of Current Trends (pp. 179-196), Vol. 6, World Scientific, 2001. https://doi.org/10.1142/9789812799937_0005
“Aromatic DNA Base Stacking and H-bonding,” J. Sponer, P. Hobza, and J. Leszczynski. In J. Leszczynski (Ed.), Computational Chemistry: Reviews of Current Trends (pp. 171-210), Vol. 5, World Scientific, 2000. https://doi.org/10.1142/9789812792501_0004
“Molecular Structure and Vibrational IR Spectra of Fluoro, Chloro and Bromosubstituted Methanes, Silanes and Germanes: An ab initio Approach,” J.S. Kwiatkowski, J. Leszczynski. In J. Leszczynski (Ed.), Computational Chemistry: Reviews of Current Trends (pp. 243-306), Vol. 5, World Scientific, 2000. https://doi.org/10.1142/9789812792501_0006
“Isolated, Solvated and Complexed Nucleic Acid Bases: Structures and Properties,” J. Leszczynski. In Advances in Molecular Structure Research (pp. 209-265), Vol. 6, JAI Press, 2000.
“Non-adiabatic molecular Hamiltonian. Canonical transformation coupling electronic and vibrational motions,” I. Hubac, P. Babinec, M. Polasek, J. Urban, P. Mach, J. Masik, and J. Leszczynski. In Quantum Systems in Chemistry and Physics (pp. 383-400), Vol. 1, Kluwer, 2000.
“Current Trends in Modeling Interactions of DNA Fragments With Polar Solvents,” L. Gorb and J. Leszczynski. In J. Leszczynski (Ed.), Computational Molecular Biology (pp. 167-209), in the series Theoretical and Computational Chemistry, Vol. 8, Elsevier, 1999.
“Computational Approaches to the Studies of the Interactions of Nucleic Acid Bases”, J. Sponer, P. Hobza, and J. Leszczynski. In J. Leszczynski (Ed.), Computational Molecular Biology (pp. 85-117), in the series Theoretical and Computational Chemistry, Vol. 8, Elsevier, 1999.
“Chemistry of the Liquid State: Current Trends in Quantum-Chemical Modeling,” L. Gorb and J. Leszczynski. In J. Leszczynski (Ed.), Computational Chemistry: Reviews of Current Trends (pp. 179-213), Vol. 3, World Scientific, 1999. https://doi.org/10.1142/9789812812179_0005
“Ab Initio Study on Tautomeric Properties of Nucleic Acid Bases,” J. Leszczynski. In The Encyclopedia of Computational Chemistry (pp. 2951-2960), Vol. 5, John Wiley & Sons, 1998.
“Molecular Structure and Infrared Spectra of the DNA Bases and Their Derivatives: Theory and Experiment,” M. J. Nowak, L. Lapinski, J. S. Kwiatkowski, and J. Leszczynski. In J. Leszczynski (Ed.), Computational Chemistry: Reviews of Current Trends (pp. 140-216), Vol. 2, World Scientific, 1997. https://doi.org/10.1142/9789812812148_0004
“Interactions of DNA bases and the structure of DNA. A nonempirical ab initio study with inclusion of electron correlation,” J. Sponer, P. Hobza and J. Leszczynski. In J. Leszczynski (Ed.), Computational Chemistry: Reviews of Current Trends (pp.185-218), Vol. 1, World Scientific Publication, 1996. https://doi.org/10.1142/9789812830364_0006
“Theoretical Quantum Mechanical Study on Soot Formation Process,” J. Leszczynski. In Combustion Efficiency & Air Quality (pp.103-136), Plenum Press, 1995. https://doi.org/10.1007/978-1-4615-1827-3_6
- CHAPTERS IN BOOK EDITIONS OF THE CONFERENCE PROCEEDINGS:
“Genotoxicity of Metal Oxide Nanoparticles: A New Predictive (Q)SAR Model,” Bakhtyari, N. G.; Rasulev, B.; Leszczynski, J.; Emilio Benfenati, Mark Cronin. 44th Annual Meeting of the Environmental-Mutagenesis-and-Genomics-Society (EMGS). Monterey, CA. September 21-25, 2013. Environmental and Molecular Mutagenesis, (2013), 54(1), S48-S48.
“Current Trends and Challenges of Modeling and Experimenting on Toxicity of Nanoparticles,” Leszczynska, Danuta; Leszczynski, Jerzy. In P. Alusta, Biology, Nanotechnology, Toxicology, and Applications, in the book series: AIP Conference Proceedings (Eds. O. Tarasenko, P. Chowdhury, R. Mehta, M. Kohdakovskaya, M. Milanova, N. Ali), Vol. 1229, pp. 23-28, AMER INST PHYSICS, 2010. https://doi.org/10.1063/1.3419686
“Modeling of interaction of alkali and alkaline earth metal cations with naturally occurring antioxidants (uric acid and ascorbic acid) M.K. Shukla, R.N. Allen and J. Leszczynski. In Metal Ions in Biology and Medicine, Vol. 10, pp. 893-898. John Libbey, Paris, 2008.
“Guanine: Structures, Properties and Interactions – From the Isolated Ground State to Excited States in Polar Solvents,” M.K. Shukla and J. Leszczynski. In Trends and Perspectives in Modern Computational Science, Lecture Series on Computer and Computational Sciences, (ICCMSE 2006, Ed. T. Simos), Vol. 6, pp. 209-221, 2006.
“A Theoretical Study on the Cycloadditions of O-Quinodimethane to the Sidewalls of (5,5) Armchair Single-walled Carbon Nanotube,” T. C. Dinadayalane and J. Leszczynski. In Proceedings of Construction, Material Science, Machinery Construction, (Ed. V. I. Bolshakov), Issue 36, Part 1, pp. 58-67, 2006.
“Quantum Chemical Study of the Mechanism of Bonding in Carboniles of Transition Metals at the Density Functional Theory Level,” V.I. Bolshakov, V.V. Rossihin, E.O. Voronkov, S.I. Okovytyy, J. Leszczynski. In Proceedings of Construction, Material Science, Machinery Construction, (Ed. V. I. Bolshakov), Issue 36, Part 1, pp. 53-58, 2006.
“From the Gas to Condensed Phases. Comprehensive Theoretical Investigations of the Formation of Clusters,” J. Leszczynski, S. Roszak, and P. Wielgus. In Lecture Series on Computer and Computational Sciences, (ICCMSE 2005, Eds George Maroulis and Theodore Simos), Vol. 3, pp. 85-92, 2005.
“Modelling of the Stabilization of the Complex of a Single Walled (5,5) Carbon Nanotube C60H20 with Cumulenic or Acetylenic Chain,” T.C. Dinadayalane, L. Gorb, H. Dodziuk, and J. Leszczynski (pp. 436-439), in Electronic Properties of Novel Nanostructures: Proceedings: XIX International Winterschool/Euroconference, (AIP Conference Proceedings Series), American Institute of Physics, 2005.
“Stability and Structures of the DNA Base tetrads: A Role of Metal Ions,” J. Leszczynski and J. Gu. n “Metal Ions in Biology and Medicine, Vol. 8, pp. 260-263. John Libbey, Paris, 2004.
“The Search for Chemotherapy Alternatives: Computational Study of the Properties of Cisplatin and Cisplatin Analogs,” G. Hill Jr, J. Burda, J. Leszczynski. In Metal Ions in Biology and Medicine, Vol. 8, pp. 74-78. John Libbey, Paris, 2004.
“From Molecules to Supermolecules: A Theoretical Approach,” J. Leszczynski In Strength from Weakness: Structural Consequences of Weak Interactions in Molecules, Supermolecules, and Crystals, (Proceedings of the NATO Advanced Research Workshop on Physical-Chemical Properties from Weak Interactions, Erice, Italy, 23-29 May, 2001), NATO Science Series, II. Mathematics, Physics and Chemistry, Vol. 68, pp. 293-318, Kluwer Academic, 2002.
“Explosive Advances in Computational Chemistry – Applications of Parallel Computing in Biomedical and Material Science Research,” L. Gorb, I. Yanov, and J. Leszczynski. In Parallel Computing. Fundamentals & Applications, Proceedings of the International Conference ParCo99, pp.18-31, Imperial College Press, 2000.
“Interactions of Metal Cations with Monomers, Dimers, Triplexes and Tetrads of Nucleic Acid Bases: New Findings from Reliable Theoretical ab initio Studies,” J. Leszczynski. In Metal Ions in Biology and Medicine, Vol. 6, pp. 364-366, John Libbey, 2000.
“Hydrogen Bonding and Tautomerism in Isolated and Hydrated DNA Bases,” L. Gorb and J. Leszczynski. In Large-Scale Scientific Computations of Engineering and Environmental Problems II of Notes on Numerical Fluid Mechanics Series, Vol. 73, pp. 328-334, Vieweg, 2000.
“Theoretically Improved INDO Method Including Resonance Integrals Derived from Heisenberg Equation of Motion for Ground and Excited State Properties of f-Electron Elements,” J. Leszczynski. Rare Earths Spectroscopy, World Scientific Publishing, Singapore, pp. 191-195, 1985.
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