Steve Scheiner

Publications | Books

• Scheiner, S.I, (2023). Chemical Bond and Intermolecular Interactions. MDPI
• Scheiner, S.I, (2023). Tetrel Bonds. MDPI
• Scheiner, S.I, Tetrel Bonds. MDPI
• Scheiner, S.I, (2015). Noncovalent Forces. Springer
• Scheiner, S.I, (1997). Hydrogen Bonding, A Theoretical Perspective. Oxford
• Scheiner, S.I, (1997). Molecular Interactions. From van der Waals to Strongly Bound Complexes. Wiley Press

Publications | Book Chapters

• Scheiner, S.I, (2020). Insights Into the Nature of Noncovalent Bonds Accessible by Quantum Calculations: Intra- and Inter- Molecular Interactions between Non-Covalently Bonded Species. Elsevier
• Scheiner, S.I, (2017). The Nature of the Hydrogen Bond from a Theoretical Perspective: Intermolecular Interactions in Crystals: Fundamentals of Crystal Engineering. RSC Publishing
• Scheiner, S.I, (2016). Dissection of the Factors Affecting Formation of a CH∙∙∙O H-bond. A Case Study: Analysis of Hydrogen Bonds in Crystals. MDPI Press
• Scheiner, S.I, (2015). Introduction to the Volume: Noncovalent Forces. Springer *
• Scheiner, S.I, (2015). The CH--O H-bond as a determining factor in molecular structure: Noncovalent Forces. Springer *
• Scheiner, S.I, (2008). Solvation of Hydrogen Bonded Systems: CH••O, OH••O, and Cooperativity: Computational Methods and Applications, Springer Series: Challenges and Advances in Computational Chemistry and Physics.

An asterisk (*) at the end of a publication indicates that it has not been peer-reviewed.

Publications | Journal Articles

Academic Journal

• Scheiner, S.I, Wysokiński, R., Michalczyk, M., Zierkiewicz, W., (2020). Pnicogen Bonds Pairing Anionic Lewis Acid with Neutral and Anionic Bases. The Journal of Physical Chemistry A, 124:24, 4998-5006.
• Scheiner, S.I, (2020). Understanding noncovalent bonds and their controlling forces. The Journal of Chemical Physics, 153:14, 140901.
• Scheiner, S.I, (2024). Anions as Lewis Acids in Noncovalent Bonds. Chemistry – A European Journal, 30:51, e202402267.
• Swain, C.K, Scheiner, S.I, (2024). Comparison of Various Theoretical Measures of Aromaticity within Monosubstituted Benzene. Molecules, 29:10, 2260-2271.
• Resnati, G., Bryce, D.L, Desiraju, G.R, Frontera, A., Krossing, I., Legon, A.C, Metrangolo, P., Nicotra, F., Rissanen, K., Scheiner, S.I, Terraneo, G., (2024). Definition of the pnictogen bond (IUPAC Recommendations 2023). Pure and Applied Chemistry, 96:1, 135--145.
• Scheiner, S.I, Derewenda, Z.S, (2024). Differing Effects of Nonlinearity around the Proton Acceptor on CH··O and NH··O H-Bond Strength within Proteins. The Journal of Physical Chemistry B, 128:30, 7376-7384.
• Amonov, A., Scheiner, S.I, (2024). Halogen Bonding to the π-Systems of Polycyclic Aromatics. ChemPhysChem, 25:18, e202400482.
• Calabrese, M., Pizzi, A., Daolio, A., Beccaria, R., Lo Iacono, C., Scheiner, S.I, Resnati, G., (2024). Osme Bond: Geometric and Energetic Features in the Adducts between OsO4 and Lewis Bases. Chemistry – A European Journal, 30:19, e202304240.
• Wang, X., Li, Q., Scheiner, S.I, (2024). Search for Osme Bonds with pi Systems as Electron Donors. Molecules, 29:1, 79.
• Scheiner, S.I, (2024). Strengthening of Noncovalent Bonds Caused by Internal Deformations. The Journal of Physical Chemistry A, 128:12, 2357-2365.
• Wang, X., Niu, Z., Li, Q., Scheiner, S.I, (2024). Strong Triel Bonds with Be as Electron Donor. Inorganic Chemistry, 63:31, 14656-14664.
• Scheiner, S.I, (2024). Tetrel Bonding of the Carbenium Ion Forms a Pentacoordinate Carbon Atom. ChemPhysChem, 25:12, e202400240.
• Scheiner, S.I, (2024). Transition from covalent to noncovalent bonding between tetrel atoms. Phys. Chem. Chem. Phys., 26:22, 15978-15986.
• Scheiner, S.I, Amonov, A., (2024). Types of noncovalent bonds within complexes of thiazole with CF4 and SiF4. Phys. Chem. Chem. Phys., 26:7, 6127-6137.
• Michalczyk, M., Zierkiewicz, W., Scheiner, S.I, (2024). Wolfium bonds in homodimers of MX4Y (M = Mo, W; X = F, Cl, Br; Y = O, S, Se). Phys. Chem. Chem. Phys., 26:7, 5836-5847.
• Szczygiel, M., Derewenda, U., Scheiner, S.I, Minor, W., Derewenda, Z.S, (2024). A structural role for tryptophan in proteins, and the ubiquitous Trp C${\sp {$\delta$}1}$---H$\cdots$O=C (backbone) hydrogen bond. Acta Crystallographica Section D, 80:7, 551--562.
• Scheiner, S.I, (2023). A Foggy Day in London Dispersion Town. Nature Chemistry, 15:10, 1327-1328. doi: 10.1038/s41557-023-01325-8 *
• Rublev, P., Boldyrev, A.I, Scheiner, S.I, (2023). Analysis of the Ability of C6H5I to Phosphoresce. The Journal of Physical Chemistry A, 127:23, 4927-4933.
• Scheiner, S.I, (2023). Assessing the Possibility and Properties of Types I and II Chalcogen Bonds. Crystals, 13:5, 766.
• Niu, Z., Wu, Q., Li, Q., Scheiner, S.I, (2023). C...O and Si...O Tetrel Bonds: Substituent Effects and Transfer of the SiF3 Group. International Journal of Molecular Sciences, 24:15, 11884.
• Amonov, A., Scheiner, S.I, (2023). Comparison of the Ability of N-Bases to Engage in Noncovalent Bonds. ChemPhysChem, 24:15, e202300326.
• Amonov, A., Scheiner, S.I, (2023). Competition between Binding to Various Sites of Substituted Imidazoliums. The Journal of Physical Chemistry A, 127:30, 6292-6299.
• Scheiner, S.I, (2023). Competition Between the Two σ-Holes in the Formation of a Chalcogen Bond. ChemPhysChem, 24:9, e202200936.
• Wang, X., Li, Q., Scheiner, S.I, (2023). Cooperativity between H-bonds and tetrel bonds. Transformation of a noncovalent C⋯N tetrel bond to a covalent bond. Phys. Chem. Chem. Phys., 25:43, 29738-29746.
• Scheiner, S.I, (2023). Does a halogen bond require positive potential on the acid and negative potential on the base?. Phys. Chem. Chem. Phys., 25:10, 7184-7194.
• Scheiner, S.I, (2023). Enhancement of Halogen Bond Strength by Intramolecular H-Bonds. The Journal of Physical Chemistry A, 127:21, 4695-4703.
• Michalczyk, M., Kizior, B., Zierkiewicz, W., Scheiner, S.I, (2023). Factors contributing to halogen bond strength and stretch or contraction of internal covalent bond. Phys. Chem. Chem. Phys., 25:4, 2907-2915.
• Amonov, A., Scheiner, S.I, (2023). Heavy pnicogen atoms as electron donors in sigma-hole bonds. Phys. Chem. Chem. Phys., 25:35, 23530-23537.
• Scheiner, S.I, Michalczyk, M., Zierkiewicz, W., (2023). Influence of Internal Angular Arrangement on Pnicogen Bond Strength. Inorganic Chemistry, 62:49, 20209-20218.
• Scheiner, S.I, (2023). Influence of Internal Noncovalent Bonds on Rotational Dynamics. Inorganic Chemistry, 62:32, 13030-13037.
• Zierkiewicz, W., Kizior, B., Michalczyk, M., Jezierska, A., Scheiner, S.I, (2023). Pd and Pt metal atoms as electron donors in σ-hole bonded complexes. Phys. Chem. Chem. Phys., 25:38, 26172-26184.
• Scheiner, S.I, (2023). Quantum chemical analysis of noncovalent bonds within crystals. Concepts and concerns. CrystEngComm, 25:36, 5060-5071.
• Amonov, A., Scheiner, S.I, (2023). Relation between Halogen Bond Strength and IR and NMR Spectroscopic Markers. Molecules, 28:22, 7520.
• Scheiner, S.I, (2023). Transition between the Noncovalency and Covalency of σ–Hole Bonds. The Journal of Physical Chemistry A, 127:46, 9760-9770.
• Trzęsowska, N., Wysokiński, R., Michalczyk, M., Zierkiewicz, W., Scheiner, S.I, (2023). Trapping of Small Molecules within Single or Double Cyclo[18]carbon Rings. Molecules, 28:5, 2157-2170.
• Liyanage, S., Ovens, J.S, Scheiner, S.I, Bryce, D.L, (2023). Tuneable tetrel bonds between tin and heavy pnictogens. Chem. Commun., 59:58, 9001-9004.
• Scheiner, S.I, (2022). Ability of Peripheral H Bonds to Strengthen a Halogen Bond. The Journal of Physical Chemistry A, 126:51, 9691-9698.
• Scheiner, S.I, (2022). Adjusting the balance between hydrogen and chalcogen bonds. Phys. Chem. Chem. Phys., 24:47, 28944-28955.
• Scheiner, S.I, (2022). Characterization of Type I and II Interactions between Halogen Atoms. Crystal Growth \& Design, 22:4, 2692-2702.
• Wysokiński, R., Zierkiewicz, W., Michalczyk, M., Scheiner, S.I, (2022). Competition between Intra and Intermolecular Pnicogen Bonds: Complexes between Naphthalene Derivatives and Neutral or Anionic Bases. ChemPhysChem, 23:11, e202200173.
• Michalczyk, M., Zierkiewicz, W., Scheiner, S.I, (2022). Crystal Structure Survey and Theoretical Analysis of Bifurcated Halogen Bonds. Crystal Growth \& Design, 22:11, 6521-6530.
• Wu, Q., Xie, X., Li, Q., Scheiner, S.I, (2022). Enhancement of tetrel bond involving tetrazole-TtR3 (Tt = C, Si; R = H, F). Promotion of SiR3 transfer by a triel bond. Phys. Chem. Chem. Phys., 24:42, 25895-25903.
• Zierkiewicz, W., Michalczyk, M., Mahmoudi, G., García-Santos, I., Castiñeiras, A., Zangrando, E., Scheiner, S.I, (2022). Experimental and Theoretical Evidence of a Pb⋅⋅⋅Pb Ditetrel Bond Without a σ-Hole. ChemPhysChem, 23:14, e202200306.
• Scheiner, S.I, Hunter, S., (2022). Influence of Substituents in the Benzene Ring on the Halogen Bond of Iodobenzene with Ammonia. ChemPhysChem, 23:6, e202200011.
• Scheiner, S.I, Michalczyk, M., Zierkiewicz, W., (2022). Involvement of Arsenic Atom of AsF3 in Five Pnicogen Bonds: Differences between X-ray Structure and Theoretical Models. Molecules, 27:19, 6486.
• Scheiner, S.I, (2022). Maximal occupation by bases of π-hole bands surrounding linear molecules. Journal of Computational Chemistry, 43:5, 319-330.
• Scheiner, S.I, (2022). On the reliability of atoms in molecules, noncovalent index, and natural bond orbital to identify and quantify noncovalent bonds. Journal of Computational Chemistry, 43:26, 1814-1824.
• Scheiner, S.I, (2022). Principles Guiding the Square Bonding Motif Containing a Pair of Chalcogen Bonds between Chalcogenadiazoles. The Journal of Physical Chemistry A, 126:7, 1194-1203.
• Liu, N., Wu, Q., Li, Q., Scheiner, S.I, (2022). Promotion of TH3 (T = Si and Ge) group transfer within a tetrel bond by a cation–π interaction. Phys. Chem. Chem. Phys., 24:2, 1113-1119.
• Scheiner, S.I, (2022). Properties and Stabilities of Cyclic and Open Chains of Halogen Bonds. The Journal of Physical Chemistry A, 126:37, 6443-6455.
• Liu, N., Li, Q., Scheiner, S.I, Xie, X., (2022). Resonance-assisted intramolecular triel bonds. Phys. Chem. Chem. Phys., 24:24, 15015-15024.
• Scheiner, S.I, (2022). Search for an exothermic halogen bond between anions. Phys. Chem. Chem. Phys., 24:11, 6964-6972.
• Liu, N., Li, Q., Scheiner, S.I, (2022). Spodium and tetrel bonds involving Zn(II)/Cd(II) and their interplay. Chemical Physics, 556, 111470.
• Wysokiński, R., Zierkiewicz, W., Michalczyk, M., Maris, T., Scheiner, S.I, (2022). The Role of Hydrogen Bonds in Interactions between [PdCl4]2− Dianions in Crystal. Molecules, 27:7
• Scheiner, S.I, (2022). Various Sorts of Chalcogen Bonds Formed by an Aromatic System. The Journal of Physical Chemistry A, 126:25, 4025-4035.
• Pozdeev, A.S, Rublev, P., Scheiner, S.I, Boldyrev, A.I, (2022). Theoretical Investigation of Geometries and Bonding of Indium Hydrides in the In2Hx and In3Hy (x = 4,6; y = 5) Series. Molecules, 28:1, 183. doi: doi.org/10.3390/molecules28010183
• Wysokiński, R., Zierkiewicz, W., Michalczyk, M., Scheiner, S.I, (2021). Ability of Lewis Acids with Shallow σ-Holes to Engage in Chalcogen Bonds in Different Environments. Molecules, 26:21, 6394.
• Scheiner, S.I, (2021). Anatomy of π-hole bonds: Linear systems. The Journal of Chemical Physics, 155:17, 174302.
• Wysokiński, R., Michalczyk, M., Zierkiewicz, W., Scheiner, S.I, (2021). Anion–anion and anion–neutral triel bonds. Phys. Chem. Chem. Phys., 23:8, 4818-4828.
• Grabarz, A., Michalczyk, M., Zierkiewicz, W., Scheiner, S.I, (2021). Anion–Anion Interactions in Aerogen-Bonded Complexes. Influence of Solvent Environment. Molecules, 26:8, 2116.
• Wysokiński, R., Zierkiewicz, W., Michalczyk, M., Scheiner, S.I, (2021). Anion⋯anion (MX3−)2 dimers (M = Zn, Cd, Hg; X = Cl, Br, I) in different environments. Phys. Chem. Chem. Phys., 23:25, 13853-13861.
• Liu, Y., Yuan, K., Scheiner, S.I, (2021). Azabuckybowl-based molecular pincers of fullerenes: A noncovalent intermolecular D-A-D system. Diamond and Related Materials, 114, 108293.
• Scheiner, S.I, (2021). Carbon as an electron donor atom. Polyhedron, 193, 114905.
• Scheiner, S.I, (2021). Comparison of Bifurcated Halogen with Hydrogen Bonds. Molecules, 26:2, 350.
• Scheiner, S.I, (2021). Competition between a Tetrel and Halogen Bond to a Common Lewis Acid. The Journal of Physical Chemistry A, 125:1, 308-316.
• Zierkiewicz, W., Grabarz, A., Michalczyk, M., Scheiner, S.I, (2021). Competition between Inter and Intramolecular Tetrel Bonds: Theoretical Studies Complemented by CSD Survey. ChemPhysChem, 22:10, 924-934.
• Wysokiński, R., Zierkiewicz, W., Michalczyk, M., Scheiner, S.I, (2021). Crystallographic and Theoretical Evidences of Anion⋅⋅⋅Anion Interaction. ChemPhysChem, 22:9, 818-821.
• Yang, Q., Li, Q., Scheiner, S.I, (2021). Diboron Bonds Between BX3 (X=H, F, CH3) and BYZ2 (Y=H, F; Z=CO, N2, CNH). ChemPhysChem, 22:14, 1461-1469.
• Scheiner, S.I, (2021). Dissection of the Origin of π-Holes and the Noncovalent Bonds in Which They Engage. The Journal of Physical Chemistry A, 125:30, 6514-6528.
• Liu, N., Xie, X., Li, Q., Scheiner, S.I, (2021). Enhancement of the Tetrel Bond by the Effects of Substituents, Cooperativity, and Electric Field: Transition from Noncovalent to Covalent Bond. ChemPhysChem, 22:22, 2305-2312.
• Zierkiewicz, W., Michalczyk, M., Maris, T., Wysokiński, R., Scheiner, S.I, (2021). Experimental and theoretical evidence of attractive interactions between dianions: [PdCl4]2−⋯[PdCl4]2−. Chem. Commun., 57:98, 13305-13308.
• Michalczyk, M., Malik, M., Zierkiewicz, W., Scheiner, S.I, (2021). Experimental and Theoretical Studies of Dimers Stabilized by Two Chalcogen Bonds in the Presence of a N···N Pnicogen Bond. The Journal of Physical Chemistry A, 125:2, 657-668.
• Liu, S., Ge, X., Zhang, T., Han, Y., Cui, W., Guan, R., Yang, X., He, T., Li, Q., Feng, K., Scheiner, S.I, (2021). Fabricating Flexible Packaging Batteries in General Chemistry Laboratories. Journal of Chemical Education, 98:7, 2471-2475.
• Mooibroek, T.J, Scheiner, S.I, Valkenier, H., (2021). Molecular Recognition. ChemPhysChem, 22:5, 433-434. *
• Liu, N., Liu, J., Li, Q., Scheiner, S.I, (2021). Noncovalent bond between tetrel π-hole and hydride. Phys. Chem. Chem. Phys., 23:17, 10536-10544.
• Zierkiewicz, W., Michalczyk, M., Scheiner, S.I, (2021). Noncovalent Bonds through Sigma and Pi-Hole Located on the Same Molecule. Guiding Principles and Comparisons. Molecules, 26:6, 1740.
• Scheiner, S.I, (2021). On the Ability of Nitrogen to Serve as an Electron Acceptor in a Pnicogen Bond. The Journal of Physical Chemistry A, 125:48, 10419-10427.
• Scheiner, S.I, (2021). Origins and properties of the tetrel bond. Phys. Chem. Chem. Phys., 23:10, 5702-5717.
• Lu, J., Scheiner, S.I, (2021). Partial transfer of bridging atom in halogen-bonded complexes. Computational and Theoretical Chemistry, 1204, 113398.
• Scheiner, S.I, (2021). Participation of S and Se in hydrogen and chalcogen bonds. CrystEngComm, 23:39, 6821-6837.
• Fick, R.J, Liu, A.Y, Nussbaumer, F., Kreutz, C., Rangadurai, A., Xu, Y., Sommer, R.D, Shi, H., Scheiner, S.I, Stelling, A.L, (2021). Probing the Hydrogen-Bonding Environment of Individual Bases in DNA Duplexes with Isotope-Edited Infrared Spectroscopy. The Journal of Physical Chemistry B, 125:28, 7613-7627.
• Lapp, J., Scheiner, S.I, (2021). Proximity Effects of Substituents on Halogen Bond Strength. The Journal of Physical Chemistry A, 125:23, 5069-5077.
• Scheiner, S.I, (2021). Relative Strengths of a Pnicogen and a Tetrel Bond and Their Mutual Effects upon One Another. The Journal of Physical Chemistry A, 125:12, 2631-2641.
• Michalczyk, M., Zierkiewicz, W., Wysokiński, R., Scheiner, S.I, (2021). Triel bonds within anion···anion complexes. Phys. Chem. Chem. Phys., 23:44, 25097-25106.
• Wang, R., Luo, C., Li, Q., Scheiner, S.I, (2021). Unusual substituent effects in the Tr···Te triel bond. International Journal of Quantum Chemistry, 121:6, e26526.
• Yang, Q., Zhou, B., Li, Q., Scheiner, S.I, (2021). Weak σ-Hole Triel Bond between C5H5Tr (Tr=B, Al, Ga) and Haloethyne: Substituent and Cooperativity Effects. ChemPhysChem, 22:5, 481-487.
• Wysokiński, R., Zierkiewicz, W., Michalczyk, M., Scheiner, S.I, (2020). Anion⋅⋅⋅Anion Attraction in Complexes of MCl3− (M=Zn, Cd, Hg) with CN−. ChemPhysChem, 21:11, 1119-1125.
• Zierkiewicz, W., Michalczyk, M., Scheiner, S.I, (2020). Competition between Intra and Intermolecular Triel Bonds. Complexes between Naphthalene Derivatives and Neutral or Anionic Lewis Bases. Molecules, 25:3, 635-650.
• Wang, R., Li, Q., Scheiner, S.I, (2020). Complexes of HArF and AuX (X = F, Cl, Br, I). Comparison of H-bonds, halogen bonds, F-shared bonds and covalent bonds. Applied Organometallic Chemistry, 34:10, e5891.
• Scheiner, S.I, (2020). Coordination of a Central Atom by Multiple Intramolecular Pnicogen Bonds. Inorganic Chemistry, 59:13, 9315-9324.
• Scheiner, S.I, Michalczyk, M., Zierkiewicz, W., (2020). Coordination of anions by noncovalently bonded σ-hole ligands. Coordination Chemistry Reviews, 405, 213136.
• Yang,Qingqing, , Chi,Zongqing, , Li,Qingzhong, , Scheiner, S.I, (2020). Effect of carbon hybridization in C—F bond as an electron donor in triel bonds. The Journal of Chemical Physics, 153:7, 074304.
• Scheiner, S.I, (2020). F-Halogen Bond: Conditions for Its Existence. The Journal of Physical Chemistry A, 124:36, 7290-7299.
• Wysokiński, R., Zierkiewicz, W., Michalczyk, M., Scheiner, S.I, (2020). How Many Pnicogen Bonds can be Formed to a Central Atom Simultaneously?. The Journal of Physical Chemistry A, 124:10, 2046-2056.
• Grabarz, A., Michalczyk, M., Zierkiewicz, W., Scheiner, S.I, (2020). Noncovalent Bonds between Tetrel Atoms. ChemPhysChem, 21:17, 1934-1944.
• Zierkiewicz, W., Wysokiński, R., Michalczyk, M., Scheiner, S.I, (2020). On the Stability of Interactions between Pairs of Anions – Complexes of MCl3− (M=Be, Mg, Ca, Sr, Ba) with Pyridine and CN−. ChemPhysChem, 21:9, 870-877.
• Lu, J., Scheiner, S.I, (2020). Relationships between Bond Strength and Spectroscopic Quantities in H-Bonds and Related Halogen, Chalcogen, and Pnicogen Bonds. The Journal of Physical Chemistry A, 124:38, 7716-7725.
• Scheiner, S.I, Michalczyk, M., Wysokiński, R., Zierkiewicz, W., (2020). Structures and energetics of clusters surrounding diatomic anions stabilized by hydrogen, halogen, and other noncovalent bonds. Chemical Physics, 530, 110590.
• Stylianakis, I., Shalev, A., Scheiner, S.I, Sigalas, M.P, Arkin, I.T, Glykos, N., Kolocouris, A., (2020). The balance between side-chain and backbone-driven association in folding of the α-helical influenza A transmembrane peptide. Journal of Computational Chemistry, 41:25, 2177-2188.
• Scheiner, S.I, (2020). The ditetrel bond: noncovalent bond between neutral tetrel atoms. Phys. Chem. Chem. Phys., 22:29, 16606-16614.
• Hou, M., Zhu, Y., Li, Q., Scheiner, S.I, (2020). Tuning the Competition between Hydrogen and Tetrel Bonds by a Magnesium Bond. ChemPhysChem, 21:3, 212-219.
• Scheiner, S.I, (2020). Versatility of the Cyano Group in Intermolecular Interactions. Molecules, 25:19, 4495.
• Wang, R., Liu, H., Li, Q., Scheiner, S.I, (2020). Xe⋯chalcogen aerogen bond. Effect of substituents and size of chalcogen atom. Phys. Chem. Chem. Phys., 22:7, 4115-4121.
• Scheiner, S.I, (2020). The Hydrogen Bond: A Hundred Years and Counting. Journal of the Indian Institute of Science, 100:1, 61--76.
• Chi, Z., Dong, W., Li, Q., Yang, X., Scheiner, S.I, Liu, S., (2019). Carbene triel bonds between TrR3 (Tr = B, Al) and N-heterocyclic carbenes. International Journal of Quantum Chemistry, 118:0, e25867.
• Zierkiewicz, W., Wysokiński, R., Michalczyk, M., Scheiner, S.I, (2019). Chalcogen bonding of two ligands to hypervalent YF4 (Y = S, Se, Te, Po). Phys. Chem. Chem. Phys., 21:37, 20829-20839.
• Hou, M., Li, Q., Scheiner, S.I, (2019). Comparison between Hydrogen and Halogen Bonds in Complexes of 6-OX-Fulvene with Pnicogen and Chalcogen Electron Donors. ChemPhysChem, 20:15, 1978-1984.
• Lu, J., Scheiner, S.I, (2019). Comparison of halogen with proton transfer. Symmetric and asymmetric systems. Chemical Physics Letters, 731, 136593.
• Zhang, J., Hu, Q., Li, Q., Scheiner, S.I, Liu, S., (2019). Comparison of σ-hole and π-hole tetrel bonds in complexes of borazine with TH3F and F2TO/H2TO (T = C, Si, Ge). International Journal of Quantum Chemistry, 119:11, e25910.
• Moss, J.B, Zhang, L., Nielson, K.V, Bi, Y., Wu, C., Scheiner, S.I, Liu, T.L, (2019). Computational Insights into Mg-Cl Complex Electrolytes for Rechargeable Magnesium Batteries. Batteries \& Supercaps, 2:9, 792-800.
• Aakeroy , C., Bryce, D., Desiraju, G., Frontera, A., Nicotra, F., Legon, A., Rissanen, K., Scheiner, S.I, Terraneo, G., Metrangolo, P., Resnati, G., (2019). Definition of the chalcogen bond (IUPAC Recommendations 2019). Pure and Applied Chemistry, 91, 1889-1892.
• Zierkiewicz, W., Michalczyk, M., Wysokiński, R., Scheiner, S.I, (2019). Dual Geometry Schemes in Tetrel Bonds: Complexes between TF4 (T = Si, Ge, Sn) and Pyridine Derivatives. Molecules, 24:2
• Lu, J., Scheiner, S.I, (2019). Effects of Halogen, Chalcogen, Pnicogen, and Tetrel Bonds on IR and NMR Spectra. Molecules, 24:15
• Michalczyk, M., Zierkiewicz, W., Wysokiński, R., Scheiner, S.I, (2019). Hexacoordinated Tetrel-Bonded Complexes between TF4 (T=Si, Ge, Sn, Pb) and NCH: Competition between σ- and π-Holes. ChemPhysChem, 20:7, 959-966.
• Wysokiński, R., Michalczyk, M., Zierkiewicz, W., Scheiner, S.I, (2019). Influence of monomer deformation on the competition between two types of σ-holes in tetrel bonds. Phys. Chem. Chem. Phys., 21:20, 10336-10346.
• Zierkiewicz, W., Michalczyk, M., Wysoki\'nski, Rafa\l, , Scheiner, S.I, (2019). On the ability of pnicogen atoms to engage in both sigma and pi-hole complexes. Heterodimers of ZF2C6H5 (Z=P, As, Sb, Bi) and NH3. Journal of Molecular Modeling, 25:6, 152.
• Scheiner, S.I, (2019). On the capability of metal–halogen groups to participate in halogen bonds. CrystEngComm, 21:18, 2875-2883.
• Tkachenko, N.V, Scheiner, S.I, (2019). Optical Stability of 1,1′-Binaphthyl Derivatives. ACS Omega, 4:3, 6044-6049.
• Fick, R.J, Horowitz, S., McDole, B.G, Clay, M.C, Mehl, R.A, Al-Hashimi, H.M, Scheiner, S.I, Trievel, R.C, (2019). Structural and Functional Characterization of Sulfonium Carbon–Oxygen Hydrogen Bonding in the Deoxyamino Sugar Methyltransferase TylM1. Biochemistry, 58:16, 2152-2159.
• Scheiner, S.I, Michalczyk, M., Zierkiewicz, W., (2019). Structures of clusters surrounding ions stabilized by hydrogen, halogen, chalcogen, and pnicogen bonds. Chemical Physics, 524, 55 - 62.
• Hunt, C., Peterson, M., Anderson, C., Chang, T., Wu, G., Scheiner, S.I, Ménard, G., (2019). Switchable Aromaticity in an Isostructural Mn Phthalocyanine Series Isolated in Five Separate Redox States. Journal of the American Chemical Society, 141:6, 2604-2613.
• Hou, M., Li, Q., Scheiner, S.I, (2019). The ability of a tetrel bond to transition a neutral amino acid into a zwitterion. Chemical Physics Letters, 731, 136584.
• Seif, A., Rashidi, A., Scheiner, S.I, Azizi, K., Kar, T., (2019). Theoretical insight into a feasible strategy of capturing, storing and releasing toxic HCN at the surface of doped BN-sheets by charge modulation. Applied Surface Science, 496, 143714.
• Michalczyk, M., Zierkiewicz, W., Wysokiński, R., Scheiner, S.I, (2019). Theoretical Studies of IR and NMR Spectral Changes Induced by Sigma-Hole Hydrogen, Halogen, Chalcogen, Pnicogen, and Tetrel Bonds in a Model Protein Environment. Molecules, 24:18, 3329-3343.
• Chi, Z., Yan, T., Li, Q., Scheiner, S.I, (2019). Violation of Electrostatic Rules: Shifting the Balance between Pnicogen Bonds and Lone Pair−π Interactions Tuned by Substituents. The Journal of Physical Chemistry A, 123:33, 7288-7295.
• Scheiner, S.I, (2019). Dependence of NMR chemical shifts upon CH bond lengths of a methyl group involved in a tetrel bond. Chemical Physics Letters, 714, 61 - 64.
• Scheiner, S.I, (2019). Forty years of progress in the study of the hydrogen bond. Structural Chemistry, 30:4, 1119--1128.
• Michalczyk, M., Zierkiewicz, W., Scheiner, S.I, (2019). Interactions of (MY)6 (M = Zn, Cd; Y = O, S, Se) quantum dots with N-bases. Structural Chemistry, 30:3, 1003--1014.
• Scheiner, S.I, (2019). Differential Binding of Tetrel-Bonding Bipodal Receptors to Monatomic and Polyatomic Anions. Molecules, 24:2, 227-243.
• Scheiner, S.I, (2018). Ability of IR and NMR Spectral Data to Distinguish between a Tetrel Bond and a Hydrogen Bond. The Journal of Physical Chemistry A, 122:39, 7852-7862.
• Zierkiewicz, W., Michalczyk, M., Scheiner, S.I, (2018). Aerogen bonds formed between AeOF2 (Ae = Kr, Xe) and diazines: comparisons between [sigma]-hole and [small pi]-hole complexes. Phys. Chem. Chem. Phys., 20:7, 4676-4687.
• Scheiner, S.I, (2018). An Updated Description of the Hydrogen Bond and Related Noncovalent Bonds. Chem Educator, 23, 192-197.
• Dong, W., Li, Q., Scheiner, S.I, (2018). Comparative Strengths of Tetrel, Pnicogen, Chalcogen, and Halogen Bonds and Contributing Factors. Molecules, 23:7, 1681.
• Zierkiewicz, W., Michalczyk, M., Scheiner, S.I, (2018). Comparison between Tetrel Bonded Complexes Stabilized by σ and π Hole Interactions. Molecules, 23:6, 1416-1437.
• Scheiner, S.I, (2018). Comparison of Various Means of Evaluating Molecular Electrostatic Potentials for Noncovalent Interactions. Journal of Computational Chemistry, 39:9, 500--510.
• Trievel, R.C, Scheiner, S.I, (2018). Crystallographic and Computational Characterization of Methyl Tetrel Bonding in S-Adenosylmethionine-Dependent Methyltransferases. Molecules, 23:11, 2965-2981.
• Hui‐Li, X., Li Qing‐Zhong, , Scheiner, S.I, (2018). Effect of Magnesium Bond on the Competition Between Hydrogen and Halogen Bonds and the Induction of Proton and Halogen Transfer. ChemPhysChem, 19:12, 1456-1464.
• Scheiner, S.I, Jia, L., (2018). Halogen, Chalcogen, and Pnicogen Bonding Involving Hypervalent Atoms. Chemistry – A European Journal, 24:32, 8167-8177.
• Zierkiewicz, W., Michalczyk, M., Scheiner, S.I, (2018). Implications of monomer deformation for tetrel and pnicogen bonds. Phys. Chem. Chem. Phys., 20:13, 8832-8841.
• Zierkiewwicz, W., Micalczyk, M., Scheiner, S.I, (2018). Regium Bonds between Rgn Clusters (Rg=Cu,Ag,Au and n=2-6) and Nucleophiles NH3 and HCN. Phys. Chem. Chem. Phys., 20, 22498-22509.
• Scheiner, S.I, (2018). Steric Crowding in Tetrel Bonds. The Journal of Physical Chemistry A, 122:9, 2550-2562.
• Scheiner, S.I, (2018). Tetrel Bonding as a Vehicle for Strong and Selective Anion Binding. Molecules, 23:5, 1147-1165.
• Wei, Y., Li, Q., Scheiner, S.I, (2018). The π‐Tetrel Bond and its Influence on Hydrogen Bonding and Proton Transfer. ChemPhysChem, 19:6, 736-743.
• Scheiner, S.I, adhikari, u., moss, j., (2018). Thermodynamic Measures of Binding Strength in Pnicogen, Chalcogen, Halogen, and Hydrogen Bonds. Int. J. Chem. Model., 8, 281-291.
• Michalczyk, M., Zierkiewicz, W., Scheiner, S.I, (2018). Triel-Bonded Complexes between TrR3 (Tr=B, Al, Ga; R=H, F, Cl, Br, CH3) and Pyrazine. ChemPhysChem, 19:22, 3122-3133.
• Fick, R.J, Clay, M.C, Vander Lee, L., Scheiner, S.I, Al-Hashimi, H., Trievel, R.C, (2018). Water-Mediated Carbon–Oxygen Hydrogen Bonding Facilitates S-Adenosylmethionine Recognition in the Reactivation Domain of Cobalamin-Dependent Methionine Synthase. Biochemistry, 57:26, 3733-3740.
• Scheiner, S.I, (2017). Assembly of Effective Halide Receptors from Components. Comparing Hydrogen, Halogen, and Tetrel Bonds. The Journal of Physical Chemistry A, 121:18, 3606-3615.
• Kar, T., Grüninger, P., Scheiner, S.I, Bettinger, H.F, Roy, A.K, (2017). Can HCCH/HBNH Break B═N/C═C Bonds of Single-Wall BN/Carbon Nanotubes at Their Surface?. The Journal of Physical Chemistry C, 121:46, 26044-26053.
• Scheiner, S.I, (2017). Comparison of halide receptors based on H, halogen, chalcogen, pnicogen, and tetrel bonds. Faraday Discuss., 203:0, 213-226.
• Liu, M., Li, Q., Scheiner, S.I, (2017). Comparison of tetrel bonds in neutral and protonated complexes of pyridineTF3 and furanTF3 (T = C, Si, and Ge) with NH3. Phys. Chem. Chem. Phys., 19:7, 5550-5559.
• Scheiner, S.I, (2017). Halogen Bonds Formed between Substituted Imidazoliums and N Bases of Varying N-Hybridization. Molecules, 22:10
• Kasende, O.E, Matondo, A., Muya, J.T, Scheiner, S.I, (2017). Interactions between temozolomide and guanine and its S and Se-substituted analogues. International Journal of Quantum Chemistry, 117:3, 157–169.
• Scheiner, S.I, (2017). Monitoring the Charge Distribution during Proton and Sodium Ion Conduction along Chains of Water Molecules and Protein Residues. Israel Journal of Chemistry, 57:5, 385–392.
• Kar, T., Adhikari, U., Scheiner, S.I, Roy, A.K, Parreira, R.L, de S. Bergamo, Pedro A., , Caramori, G.F, Schneider, F.S, (2017). Solvation Enhances the Distinction between Carboxylated Armchair and Zigzag Single-Wall Carbon Nanotubes (SWNT-COOH). The Journal of Physical Chemistry C, 121:17, 9516-9527.
• Scheiner, S.I, (2017). Special Issue: Intramolecular Hydrogen Bonding 2017. Molecules, 22:9 *
• Scheiner, S.I, (2017). Systematic Elucidation of Factors That Influence the Strength of Tetrel Bonds. The Journal of Physical Chemistry A, 121:29, 5561-5568.
• Scheiner, S.I, (2016). Assessment of the Presence and Strength of H-Bonds by Means of Corrected NMR. Molecules, 21:11, 1426.
• Nepal, B., Scheiner, S.I, (2016). Building a Better Halide Receptor. Optimum Choice of Spacer, Binding Unit, and Halosubstitution. ChemPhysChem, 17, 836-844.
• nziko, v., Scheiner, S.I, (2016). Catalysis of the Aza-Diels-Alder Reaction by Hydrogen and Halogen Bonds. J. Org. Chem. , 81, 2589-2597.
• Nziko, V., Scheiner, S.I, (2016). Comparison of π-Hole Tetrel Bonding with σ-Hole Halogen Bonds in Complexes of XCN (X = F, Cl, Br, I) and NH3. Phys. Chem. Chem. Phys. , 18, 3581-3590.
• de Paul N. Nziko, Vincent, , Scheiner, S.I, (2016). Effects of Angular Deformation on the Energetics of the SN2 Reaction. European Journal of Organic Chemistry, 2016:23, 3964–3968.
• Nepal, b., Scheiner, S.I, (2016). Enhancing the Reduction Potential of Quinones via Complex Formation. J. Org. Chem. , 81, 4316-4324.
• Kasende, O., nziko, v., Scheiner, S.I, (2016). H-bonding and Stacking Interactions between Chloroquine and Temozolomide. Int. J. Quantum. Chem. , 116, 1196-1204.
• Scheiner, S.I, (2016). Highly Selective Halide Receptors Based on Chalcogen, Pnicogen, and Tetrel Bonds. Chemistry – A European Journal, 22:52, 18850–18858.
• Kasende, O.E, Muya, J.T, Paul N. Nziko, Vincent, , Scheiner, S.I, (2016). Hydrogen bonded and stacked geometries of the temozolomide dimer. Journal of Molecular Modeling, 22:4, 1–9.
• kasende, O., Matondo, A., Muya, J.T, Scheiner, S.I, (2016). Interaction Between Temozolomide and HCl: Preferred Binding Sites. Comp. Theor. Chem., 1075, 82-86.
• Kasende, O.E, Nzuwah-Nziko, Vincent de Paul, , Scheiner, S.I, (2016). Interactions between temozolomide and quercetin. Structural Chemistry, 27:5, 1577–1588.
• Kasende, O.E, Vincent de Paul N. Nziko, , Scheiner, S.I, (2016). Interactions of Nucleic Acid Bases with Temozolomide. Stacked, Perpendicular, and Coplanar Heterodimers. The Journal of Physical Chemistry B, 120:35, 9347-9361.
• Scheiner, S.I, (2016). Interpretation of Spectroscopic Markers of Hydrogen Bonds. ChemPhysChem, 17:14, 2263–2271.
• Nepal, b., Scheiner, S.I, (2016). NX∙∙Y Halogen Bonds. Comparison with NH∙∙Y H-bonds and CX∙∙Y Halogen Bonds. Phys. Chem. Chem. Phys., 18, 18015-18023.
• Torres, A.M, Scheiner, S.I, Roy, A.K, Garay-Tapia, A.M, Bustamante, J., Kar, T., (2016). Segmentation and additive approach: A reliable technique to study noncovalent interactions of large molecules at the surface of single-wall carbon nanotubes. Journal of Computational Chemistry, 37:21, 1953–1961.
• fick, r., kroner, g., nepal, b., magnani, r., Horowitz, s., Houtz, R., Scheiner, S.I, Trievel, R., (2016). Sulfur - Oxygen Chalcogen Bonding Mediates AdoMet Recognition in the Lysine Methyltransferase SET7/9. ACS Chem. Biol., 11, 748-754.
• Driver, R.W, Claridge, T.D, Scheiner, S.I, Smith, M.D, (2016). Torsional and Electronic Factors Control the C−H⋅⋅⋅O Interaction. Chemistry – A European Journal, 22:46, 16513–16521.
• Nepal, B., Scheiner, S.I, (2015). Angular Dependence of Hydrogen Bond Energy in Neutral and Charged Systems containing CH and NH Proton Donors. Chem. Phys. Lett. , 630, 6-11.
• Nepal, B., Scheiner, S.I, (2015). Anionic CH∙∙X- Hydrogen Bonds. Origin of their Strength, Geometry, and Other Properties. Chem. Eur. J. , 21, 1474-1481.
• Sundaram, R., Scheiner, S.I, Roy, A., Kar, T., (2015). B=N Bond Cleavage and BN Ring-Expansion at the Surface of Boron Nitride Nanotubes by Iminoborane (HBNH). J. Phys. Chem. C , 119, 3253-3259.
• azofra, l., Alkorta, I., Scheiner, S.I, (2015). Chalcogen Bonds in Complexes of SOXY (X, Y = F, Cl) with Nitrogen Bases. J. Phys. Chem. A , 119, 535-541.
• Scheiner, S.I, (2015). Comparison of CH∙∙O, SH∙∙O, Chalcogen, and Tetrel Bonds Formed by Neutral and Cationic Sulfur-Containing Compounds. J. Phys. Chem. A , 119, 9189-9199.
• Nepal, B., Scheiner, S.I, (2015). Competitive Halide Binding by Halogen Versus Hydrogen Bonding: Bis-triazole Pyridinium. Chemistry – A European Journal, 21:38, 13330–13335.
• Scheiner, S.I, (2015). Dissection of the Factors Affecting Formation of a CH∙∙∙O H-bond. A Case Study. Crystals, 5, 327-345.
• nziko, v.d, Scheiner, S.I, (2015). Interactions between Thiourea and Imines. Prelude to Catalysis. J. Org. Chem., 54, 10334–10341.
• Nziko, v.d, Scheiner, S.I, (2015). Intramolecular S∙∙O Chalcogen Bond as Stabilizing Factor in Geometry of Substituted Phenyl-SF3 Molecules. J. Org. Chem. , 80, 2356-2363.
• Nepal, B., Scheiner, S.I, (2015). Long-Range Behavior of Noncovalent Bonds. Neutral and Charged H-Bonds, Pnicogen, Chalcogen, and Halogen Bonds. Chem. Phys., 456, 34-40.
• nepal, b., Scheiner, S.I, (2015). Microsolvation of Anions by Molecules Forming CH∙∙X- Hydrogen Bonds. Chem. Phys. , 463, 137-144.
• Kasende, O., Muya, J.T, Scheiner, S.I, (2015). Regioselectivity of the Interaction of Temozolomide with Borane and Boron Trifloride. Struct. Chem., 26, 1359-1365.
• Sundaram, R., Scheiner, S.I, Roy, A., Kar, T., (2015). Site and chirality selective chemical modifications of boron nitride nanotubes (BNNTs) via Lewis acid–base interactions. Phys. Chem. Chem. Phys., 17, 3850-3866.
• Kar, T., Scheiner, S.I, Roy, A., (2015). Structure and properties of [8]BN-circulenes - inorganic analogous of [8]circulenes. J. Phys. Chem. C, 119, 15541-15546.
• nepal, b., Scheiner, S.I, (2015). Substituent Effects on the Binding of Halides by Neutral and Dicationic Bis-Triazolium Receptors. J. Phys. Chem. A, 119 , 13064–13073.
• nziko, v., Scheiner, S.I, (2015). S∙∙π Chalcogen Bonds between SF2 or SF4 and C-C Multiple Bonds. J. Phys. Chem. A, 119, 5889-5897.
• azofra, l., Scheiner, S.I, (2015). Tetrel, Chalcogen, and CH∙∙O Hydrogen Bonds in Complexes Pairing Carbonyl-Containing Molecules with 1, 2, and 3 Molecules of CO2. J. Chem. Phys. , 142, 034307.
• Scheiner, S.I, (2015). The Interplay between Charge Transfer, Rehybridization, and Atomic Charges in the Internal Geometry of Subunits in Noncovalent Interactions. Int. J. Quantum Chem., 115, 28-33.
• Azofra, L., Alkorta, I., Scheiner, S.I, (2014). An Exploration of the Ozone Dimer Potential Energy Surface. J. Chem. Phys., 140, 244311.
• nziko, v., Scheiner, S.I, (2014). Chalcogen Bonding between Tetravalent SF4 and Amines. J. Phys. Chem. A, 118, 10849–10856.
• Lone, B., Scheiner, S.I, Kar, T., (2014). Competition between Carboxylic and Phenolic Groups for the Preferred Sites at the Periphery of Graphene – A DFT study. Carbon, 80, 405-418.
• adhikari, u., Scheiner, S.I, (2014). Competition between Lone Pair-π, Halogen Bond, and Hydrogen Bond in Adducts of Water with Perhalogenated Alkenes C2ClnF4-n (n = 0-4). Chem. Phys., 440, 53-63.
• Azofra, L., Scheiner, S.I, (2014). Complexation of n SO2 Molecules (n=1,2,3) with Formaldehyde and Thioformaldehyde. J. Chem. Phys., 140, 034302.
• Scheiner, S.I, Azofra, l., (2014). Complexes Containing CO2 and SO2. Mixed Dimers, Trimers and Tetramers. Phys Chem. Chem. Phys., 16, 5142-5149.
• Adhikari, U., Scheiner, S.I, Roy, A.K, Kar, T., (2014). Do phenolic and carboxylic groups coexist at the tips of oxidized single-wall carbon nanotubes (o-SWNTs)?. Carbon, 73, 194-205.
• Nepal, B., Scheiner, S.I, (2014). Effect of Ionic Charge upon the CH∙∙π Hydrogen Bond. J. Phys. Chem. A, 118, 9575-9587.
• Scheiner, S.I, Adhikari, U., (2014). Effects of Charge and Substituent on the S•••N Chalcogen Bond. J. Phys. Chem. A, 118, 3183-3192.
• kasende, o., Matondo, A., Muzomwe, M., Scheiner, S.I, Muya, J.T, (2014). Interaction between Temozolomide and Water: Preferred Binding Sites. Comp. Theor. Chem., 1034, 26-31.
• Horowitz, S., Adhikari, U., Dirk, L., Del Rizzo, P.A, Mehl, R.A, Houtz, R.L, Al-Hashimi, H.M, Scheiner, S.I, Trievel, R.C, (2014). Manipulating Unconventional CH-based Hydrogen Bonding in a Methyltransferase via Unnatural Amino Acid Mutagenesis. ACS Chemical Biology, 9, 1692-1697.
• Azofra, l., Alkorta, I., Scheiner, S.I, (2014). Noncovalent Interactions in Dimers and Trimers of SO3 and CO. Theor. Chem. Acc., 133, 1586.
• Scheiner, S.I, Azofra, l., Alkorta, i., (2014). Strongly Bound Noncovalent (SO3)n:H2CO Complexes (n = 1, 2). Phys. Chem. Chem. Phys. , 16, 18974-18981.
• Scheiner, S.I, azofra, l., (2014). Substituent Effects in the Noncovalent Bonding of SO2 to Molecules containing a Carbonyl Group. The Dominating Role of the Chalcogen Bond. J. Phys. Chem. A, 118, 3835–3845.
• Horowitz, S., Dirk, L., Yesselman, J., Nimtz, J., Adhikari, U., Mehl, R., Scheiner, S.I, Houtz, R., Al-Hashimi, H., Trievel, R., (2013). Conservation and Functional Importance of Carbon-Oxygen Hydrogen Bonding in AdoMet-dependent Methyltransferases. J. Am. Chem. Soc., 135, 15536-15548.
• Scheiner, S.I, (2013). Detailed Comparison of the Pnicogen Bond with Chalcogen, Halogen and Hydrogen Bonds. Int. J. Quantum Chem., 113, 1609-1620.
• Scheiner, S.I, Adhikari, U., (2013). First Steps in Growth of a Polypeptide Toward β-Sheet Structure. J. Phys. Chem. B, 117, 11575-11583.
• Adhikari, U., Scheiner, S.I, (2013). Preferred Configurations of Peptide-Peptide Interactions. J. Phys. Chem. A, 117, 489-496.
• Scheiner, S.I, (2013). Sensitivity of Noncovalent Bonds to Intermolecular Separation: Hydrogen, Halogen, Chalcogen, and Pnicogen Bonds. Cryst. Eng. Comm. , 15, 3119-3124.
• Kar, T., Scheiner, S.I, Adhikari, U., Roy, A., (2013). Site Preferences of Carboyxl Groups on the Periphery of Graphene and their Characteristic IR Spectra. J Phys. Chem. C, 117, 18206-18215.
• Adhikari, U., Scheiner, S.I, (2013). The Magnitude and Mechanism of Charge Enhancement of CH••O H-bonds. J. Phys. Chem. A, 117, 10551-10562.
• Scheiner, S.I, (2013). The Pnicogen Bond: Its Relation to Hydrogen, Halogen, and Other Noncovalent Bonds. Acc. Chem. Res., 46, 280-288.
• Jones, C., Baruah, P., Thompson, A., Scheiner, S.I, Smith, M., (2012). Can a C-H•••O interaction be a determinant of conformation?. J. Am. Chem. Soc. , 134, 12064-12071.
• Scheiner, S.I, adhikari, u., (2012). Contributions of Various Noncovalent Bonds to the Interaction between an Amide and S-Containing Molecules. ChemPhysChem, 13, 3535-3541.
• Scheiner, S.I, Adhikari, U., (2012). Effects of Carbon Chain Substituent on the P•••N Noncovalent Bond. Chem. Phys. Lett., 536, 30-33.
• Scheiner, S.I, (2012). Evaluation of DFT Methods to Study Reactions of Benzene with OH Radical . Int. J. Quantum Chem., 112, 1879-1886.
• Scheiner, S.I, (2012). Extrapolation to the Complete Basis Set Limit for Binding Energies of Noncovalent Interactions. Comput. Theor. Chem., 998, 9-13.
• Kar, T., Scheiner, S.I, Roy, A.K, (2012). Reliability of Approximate Methods to Study Tip-Functionalized Single-Wall Carbon Nanotubes. J. Phys. Chem. C, 116, 25401–25406.
• Scheiner, S.I, upendra, a., (2012). Sensitivity of Pnicogen, Chalcogen, Halogen and H-Bonds to Angular Distortions. Chem. Phys. Lett. , 532, 31-35.
• Scheiner, S.I, upendra, a., (2012). Substituent Effects on Cl•••N, S•••N, and P•••N Noncovalent Bonds. J. Phys. Chem. A, 116, 3487-3497.
• Chen, S., Scheiner, S.I, Kar, T., Adhikari, U., (2012). Theoretical study on relationship between structure of mercapto-triazole derivatives and inhibition performance. Int. J. Electrochem. Sci. , 7, 7128-7139.
• Kar, T., Scheiner, S.I, Roy, A., Bettinger, H., (2012). Unusual Low-Vibrational CO Mode of COOH Can Distinguish between Carboxylated Zigzag and Armchair Single-Wall Carbon Nanotubes. J. Phys. Chem. C, 116, 26072-26083.
• Scheiner, S.I, (2011). A New Noncovalent Force: Comparison of P∙∙∙N Interaction with Hydrogen and Halogen Bonds. Journal of Chemical Physics, 134
• Scheiner, S.I, Adhikari, U., (2011). Abilities of Different Electron Donors (D) to Engage in a P∙∙∙D Noncovalent Interaction. J. Phys. Chem. A , 115, 11101 - 11110.
• Scheiner, S.I, (2011). Can Two Trivalent N Atoms Engage in a Direct N∙∙∙N Noncovalent Interaction?. Chem. Phys. Lett. , 514, 32-35.
• Scheiner, S.I, Adhikari, U., (2011). Comparison of P∙∙∙D (D=P,N) with Other Noncovalent Bonds in Molecular Aggregates. J. Chem. Phys. , 135, 184306.
• Arunan, E., Desiraju, G.R, Klein, R.A, Sadlej, J., Scheiner, S.I, Alkorta, I., Clary, D.C, Crabtree, R.H, Dannenberg, J.J, Hobza, P., Kjaergaard, H.G, Legon, A.C, Mennucci, B., Nesbitt, D.J, (2011). Definition of the Hydrogen Bond: An Account. Pure and Applied Chemistry, 83, 1619-1636.
• Arunan, E., Desiraju, G.R, Klein, R.A, Sadlej, J., Scheiner, S.I, Alkorta, I., Clary, D.C, Crabtree, R.H, Dannenberg, J.J, Hobza, P., Kjaergaard, H.G, Legon, A.C, Mennucci, B., Nesbitt, D.J, (2011). Definition of the Hydrogen Bond: IUPAC Recommendations. Pure and Applied Chemistry, 83, 1637-1641.
• Scheiner, S.I, (2011). Effects of Multiple Substitution upon the P∙∙∙N Noncovalent Interaction. Chem. Phys. , 387, 79-84.
• Scheiner, S.I, (2011). Effects of Substituents upon the P∙∙∙N Noncovalent Interaction: The Limits of Its Strength. J. Phys. Chem. A, 115, 11202-11209.
• Scheiner, S.I, Evaluation of DFT Methods to Study Reactions of Benzene with OH Radical . International Journal of Quantum Chemistry
• Scheiner, S.I, (2011). On the Properties of X∙∙∙N Noncovalent Interactions for First, Second and Third-Row X Atoms. Journal of Chemical Physics, 134, 164313.
• Solimannejad, M., Gharabaghi, M., Scheiner, S.I, (2011). SH∙∙∙N and SH∙∙∙P Blue-Shifting H-Bonds and N∙∙∙P Interactions in Complexes Pairing HSN with Amines and Phosphines. Journal of Chemical Physics, 134
• Scheiner, S.I, Adhikari, U., (2011). The S∙∙∙N Noncovalent Interaction: Comparison with Hydrogen and Halogen Bonds. Chem. Phys. Lett, 514, 36-39.
• Solimannejad, M., Scheiner, S.I, (2011). Unconventional H-Bonds: SH∙∙∙N Interaction. International Journal of Quantum Chemistry, 111, 3196-3200.
• Scheiner, S.I, (2011). Weak H-bonds. Comparisons of CH∙∙∙O to NH∙∙∙O in Proteins and PH∙∙∙N to Direct P∙∙∙N Interactions. Physical Chemistry Chemical Physics, 13, 13860 - 13872.
• Scheiner, S.I, Adhikari, U., (2011). The S∙∙∙N Noncovalent Interaction: Comparison with Hydrogen and Halogen Bonds. Chem. Phys. Lett., 514, 36-39.
• Scheiner, S.I, Kar, T., (2010). Analysis of the Reactivities of Protein C-H Bonds to H Atom Abstraction by OH Radical . Journal of the American Chemical Society, 132, 16450-16459.
• Scheiner, S.I, (2010). Cooperativity of Multiple H-Bonds in Influencing Structural and Spectroscopic Features of the Peptide Unit of Proteins. Journal of Molecular Structure, 976, 49-55.
• Scheiner, S.I, (2010). Effect of CH∙∙O Hydrogen Bond Length on the Geometric and Spectroscopic Features of the Peptide Unit of Proteins . International Journal of Quantum Chemistry, 110, 2775-2783.
• Kar, T., Patnaik, S., Bettinger, H., Roy, A., Scheiner, S.I, (2010). IR Characterization of Tip-Functionalized Single-Wall Carbon Nanotubes . Journal of Physical Chemistry C, 114, 20955-20961.
• Scheiner, S.I, (2010). Theoretical Analysis of the Contributions Made by CH∙∙O H-bonds to Protein Structure. Current Organic Chemistry, 14, 106-128.
• Solimannejad, M., Massahi, S., Scheiner, S.I, (2009). Existence and Characterization of HOO-HOOOH Radical-Molecule Complexes: A computational study. Journal of Molecular Structure: Theochem, 913, 50-53.
• Scheiner, S.I, (2009). Identification of Spectroscopic Patterns of CH--O H-Bonds in Dipeptides. Journal of Physical Chemistry B, 113, 10421-10427.
• Scheiner, S.I, (2009). Ingredients Necessary for Proton Transfer in Enzymes. Israel Journal of Chemistry, 49, 139-147.
• Solimannejad, M., Scheiner, S.I, (2009). Nature of Interactions in Open-Shell Complexes Pairing H2X with HXX, X=S,O. Molecular Physics, 107, 713-719.
• Scheiner, S.I, Seybold, P.G, (2009). Quantum Chemical Analysis of the Energetics of the anti- and gauche- Conformers of Ethanol. Structural Chemistry, 20, 46-48.
• Jenkins, H.D, Liebman, J.F, Ponkivar, M., Scheiner, S.I, (2009). The Heat Capacities and Standard Entropies of Corresponding Potassium and Ammonium Ion Species: Is There a Constant Difference?. Structural Chemistry, 20, 31-35.
• Scheiner, S.I, (2008). Analysis of Catalytic Mechanism of Serine Proteases. Viability of Ring-Flip Hypothesis. Journal of Physical Chemistry B, 112, 6837-6846.
• Kryachko, E.S, Scheiner, S.I, (2008). Bonding Rearrangements of Hydrogen Bonded Complexes involving Alkynes. Journal of Physical Chemistry A, 112, 1940-1945.
• Scheiner, S.I, (2008). Complexes Pairing Hypohalous Acids with Nitrosyl Hydride. Blue Shift of a NH Bond that is Uninvolved in a H-bond. Journal of Physical Chemistry A, 112, 4120-4124.
• Kar, T., Bettinger, H., Scheiner, S.I, Roy, A.K, (2008). Noncovalent π-π Stacking and CH--π Interactions of Aromatics on the Surface of Single-Wall Carbon Nanotubes (SWNTs) - A MP2 Study. Journal of Physical Chemistry C, 112, 20070-20075.
• Liao, M.S, Watts, J.D, Gorun, S.M, Scheiner, S.I, Huang, M.J, (2008). Structure and Properties of Perfluoroalkylated Phthalocyanines. A Theoretical Study. Journal of Theoretical Computational Chemistry, 7:541-563
• Kar, T., Scheiner, S.I, Roy, A.K, (2008). The Effect on Acidity of Size and Shape of Carboxylated Single-Wall Carbon Nanotubes. A DFT-SLDB Study. Chemical Physics Letters, 460, 225-229.
• Kar, T., Scheiner, S.I, (2006). Cooperativity of Conventional and Unconventional Hydrogen Bonds involving Imidazole. Int. J. Quantum Chem., 106:4, 843-851.
• Scheiner, S.I, Kar, T., (2005). Effect of Solvent upon CH••O Hydrogen Bonds with Implications for Protein Folding. J. Phys. Chem B , 109, 3681-3689 .
• Liao, M., Watts, J.D, Huang, M., Gorun, S.M, Kar, T., Scheiner, S.I, (2005). Effects of Peripheral Substituents on the Electronic Structure and Properties of Unligated and Ligated Metal Phthalocyanines, Metal = Fe, Co, Zn. J Comp Theo Chem , 1, 1201-1210.
• Pattanayak, J., Kar, T., Scheiner, S.I, (2004). 72. Substitution Patterns in Mono BN-fullerenes: Cn ( n=20,24,28,32,36 and 40). J. Phys. Chem., A, 108, 7681-7685.
• Liao, M., Kar, T., Scheiner, S.I, (2004). Actinyls in expanded porphyrin. A relativistic density functional study. J. Phys. Chem. A, 108:15, 3056-3063.
• Kar, T., Scheiner, S.I, (2004). Comparison of Cooperativity in C-H---O and OH---O hydrogen bonds. J. Phys. Chem. A , 108, 9161-9168.
• Liao, M., Gorun, S.M, Kar, T., Scheiner, S.I, (2004). Effects of Peripheral Substituents and Axial Ligands on the Electronic Structure and Properties of Iron Phthalocyanine. Inorg. Chem., 43, 7151-7161.
• Kar, T., Pattanayak, J., Scheiner, S.I, (2003). 65. Rules of BN substitution in BCN fullerenes. Separate BN and C zones. J. Phys. Chem , 107, 8630-8637.
• Kar, T., Scheiner, S.I, (2003). Comparison between hydrogen and dihydrogen bonds among H3BNH3, H2BNH2 and NH3. J. Chem. Phys., 119, 1473-1482.
• Kar, T., Pattayanak, J., Scheiner, S.I, (2002). BN-substitution of Fullerenes: C60 to C12B24N24 CBN-ball. J. Phys. Chem. A , 106, 2970-2978.
• Scheiner, S.I, Kar, T., Pattanayak, J., (2002). Comparison of Various Types of Hydrogen Bonds Involving Aromatic Amino Acids. J. Am. Chem. Soc. , 124, 13257-13264.
• Scheiner, S.I, Kar, T., (2002). Red versus Blue-Shifting Hydrogen Bonds: Are There Fundamental Distinctions? . J. Phys. Chem. A , 106, 1784-1789.
• Scheiner, S.I, Kar, T., (2002). Substituent effects upon protonation-induced red shift of phenyl-pyridine copolymers. J. Phys. Chem. B , 106, 534-539.
• Scheiner, S.I, Grabowski, s.J, Kar, T., (2001). Influence of Hybridization and Substitution upon the Properties of the CH•••O Hydrogen Bond. J. Phys. Chem. A , 105, 10607-10612.

Professional Journal

• Scheiner, S.I, (2019). New Ideas from an Old Concept: The Hydrogen Bond. The Biochemist, August, 6-9. *

An asterisk (*) at the end of a publication indicates that it has not been peer-reviewed.

Publications | Other

Other

• Scheiner, S.I, (2012). Introduction to Radicals Issue. Int. J. Quantum Chem.

An asterisk (*) at the end of a publication indicates that it has not been peer-reviewed.