NOTE: We are testing a new system for identifying relevant work based on semantic analysis that identifies similarities between recently published papers and the current author's publications. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches.
50 most relevant papers in past 60 days:
Year Citation  Score
2021 Khan IM, Islam M, Shakya S, Alam N, Imtiaz S, Islam MR. Synthesis, spectroscopic characterization, antimicrobial activity, molecular docking and DFT studies of proton transfer (H-bonded) complex of 8-aminoquinoline (donor) with chloranilic acid (acceptor). Journal of Biomolecular Structure & Dynamics. 1-15. PMID 34473009 DOI: 10.1080/07391102.2021.1969280   
2021 Khan SN, Miliordos E. Electronic Structure of RhO, Its Ammoniated Complexes (NH)RhO, and Mechanistic Exploration of CH Activation by Them. Inorganic Chemistry. PMID 34637614 DOI: 10.1021/acs.inorgchem.1c01447   
2021 David J, Gomez S, Guerra D, Guerra D, Restrepo A. A Comprehensive Picture of the Structures, Energies, and Bonding in the Alanine Dimers. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34554628 DOI: 10.1002/cphc.202100585   
2021 Oliveira VP, Marcial BL, Machado FBC, Kraka E. Relating Bond Strength and Nature to the Thermodynamic Stability of Hypervalent Togni-Type Iodine Compounds. Chempluschem. 86: 1199-1210. PMID 34437775 DOI: 10.1002/cplu.202100285   
2021 Gomha SM, Ahmed HA, Shaban M, Abolibda TZ, Alharbi KA, Alalawy HH. New nematogenic conical-shaped supramolecular H-bonded complexes for solar energy investigations. Scientific Reports. 11: 17622. PMID 34475511 DOI: 10.1038/s41598-021-97126-5   
2021 Moreno-Fuquen R, Arango-Daraviña K, Kennedy AR. Synthesis, spectroscopic characterization, structural studies, thermal analysis and molecular docking of N-(2-methyl-5-nitrophenyl)-4-(pyridin-2-yl)pyrimidin-2-amine, a precursor for drug design against chronic myeloid leukemia. Acta Crystallographica. Section C, Structural Chemistry. 77: 621-632. PMID 34607985 DOI: 10.1107/S2053229621009487   
2021 Alkorta I, Elguero J, Del Bene JE. Perturbing the O-HO Hydrogen Bond in 1-oxo-3-hydroxy-2-propene. Molecules (Basel, Switzerland). 26. PMID 34064185 DOI: 10.3390/molecules26113086   
2021 Sarala S, Geetha SK, Muthu S, Irfan A. Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives. Journal of Molecular Modeling. 27: 266. PMID 34453612 DOI: 10.1007/s00894-021-04877-z   
2021 Li S, Xiao J. Molecular Dynamics Simulations for Effects of Fluoropolymer Binder Content in CL-20/TNT Based Polymer-Bonded Explosives. Molecules (Basel, Switzerland). 26. PMID 34443464 DOI: 10.3390/molecules26164876   
2021 Atsango AO, Tuckerman ME, Markland TE. Characterizing and Contrasting Structural Proton Transport Mechanisms in Azole Hydrogen Bond Networks Using Molecular Dynamics. The Journal of Physical Chemistry Letters. 8749-8756. PMID 34478302 DOI: 10.1021/acs.jpclett.1c02266   
2021 Rodrigues Silva D, de Azevedo Santos L, Hamlin TA, Bickelhaupt FM, P Freitas M, Fonseca Guerra C. Dipolar repulsion in α-halocarbonyl compounds revisited. Physical Chemistry Chemical Physics : Pccp. PMID 34528039 DOI: 10.1039/d1cp02502c   
2021 Smith BA, Vogiatzis KD. σ-Donation and π-Backdonation Effects in Dative Bonds of Main-Group Elements. The Journal of Physical Chemistry. A. PMID 34477393 DOI: 10.1021/acs.jpca.1c05956   
2021 Chattaraj S, Bhattacharyya A, Sadhu B. Role of O Substitution in Expanded Porphyrins on Uranyl Complexation: Orbital- and Density-Based Analyses. Inorganic Chemistry. PMID 34586785 DOI: 10.1021/acs.inorgchem.1c01981   
2021 Pooventhiran T, Marondedze EF, Govender PP, Bhattacharyya U, Rao DJ, Aazam ES, Kuthanapillil JM, E TJ, Thomas R. Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics. Journal of Molecular Modeling. 27: 276. PMID 34480634 DOI: 10.1007/s00894-021-04885-z   
2021 Kubo T, Suga Y, Hashizume D, Suzuki H, Miyamoto T, Okamoto H, Kishi R, Nakano M. Long Carbon-Carbon Bonding beyond 2 Å in Tris(9-fluorenylidene)methane. Journal of the American Chemical Society. 143: 14360-14366. PMID 34459597 DOI: 10.1021/jacs.1c07431   
2021 Abyar F, Novak I. Electronic structure analysis of riboflavin: OVGF and EOM-CCSD study. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 264: 120268. PMID 34450573 DOI: 10.1016/j.saa.2021.120268   
2021 Dong X, Ding C, Zhang Q, Chen M, Zhao L, Zhou M, Frenking G. Covalent Bonding Between Be and CO in BeOCO with a Surprisingly High Antisymmetric OCO Stretching Vibration. Journal of the American Chemical Society. PMID 34449204 DOI: 10.1021/jacs.1c06407   
2021 Liu N, Xie X, Li Q, Scheiner S. Enhancement of the Tetrel Bond by the Effects of Substituents, Cooperativity, and Electric Field. Transition from Noncovalent to Covalent Bond. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34436816 DOI: 10.1002/cphc.202100612   
2021 Zhang WJ, Demireva M, Kim J, de Jong WA, Armentrout PB. Reactions of U with H, D, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Theory. The Journal of Physical Chemistry. A. PMID 34473518 DOI: 10.1021/acs.jpca.1c05409   
2021 Tarannam N, Shukla R, Kozuch S. Yet another perspective on hole interactions. Physical Chemistry Chemical Physics : Pccp. PMID 34514473 DOI: 10.1039/d1cp03533a   
2021 Williams AE, Hammer NI, Tschumper GS. Relative energetics of CHCHO, CHCHOH, and CHCHOH radical products from ethanol dehydrogenation. The Journal of Chemical Physics. 155: 114306. PMID 34551536 DOI: 10.1063/5.0062809   
2021 Liang X, Fang H. Fine-tuning directionality of ESIPT behavior of the asymmetric two proton acceptor system via atomic electronegativity. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 266: 120406. PMID 34600322 DOI: 10.1016/j.saa.2021.120406   
2021 García-Gutiérrez P, Zubillaga RA, Ibarra IA, Martínez A, Vargas R, Garza J. Non-conventional interactions of N3 inhibitor with the main protease of SARS-CoV and SARS-CoV-2. Computational and Structural Biotechnology Journal. PMID 34401047 DOI: 10.1016/j.csbj.2021.08.015   
2021 Dhumal NR, Seol K, Isaev D, Helminen M, Williams B, Latortue S. Effect of Bulky Anion around the Dication on the Electronic Structure and Normal Frequencies in 1,3-Bis(3-methylimidazolium-1-yl)propane Bis(trifluoromethanesulfonyl)imide Ionic Liquid. Acs Omega. 6: 23293-23299. PMID 34549129 DOI: 10.1021/acsomega.1c03017   
2021 Gunturu KC, Schulzke C. A computational probe granting insight into intra and inter-stacking interactions in squaraine dye derivatives. Physical Chemistry Chemical Physics : Pccp. PMID 34278409 DOI: 10.1039/d1cp01387d   
2021 Ahirwar MB, Patkar D, Yadav I, Deshmukh MM. Appraisal of individual hydrogen bond strengths and cooperativity in ammonia clusters via a molecular tailoring approach. Physical Chemistry Chemical Physics : Pccp. 23: 17224-17231. PMID 34369546 DOI: 10.1039/d1cp02839a   
2021 Wang F, Sun X, Zan J, Li M, Liu Y, Chen J. Terahertz spectra and weak intermolecular interactions of nucleosides or nucleoside drugs. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 265: 120344. PMID 34481145 DOI: 10.1016/j.saa.2021.120344   
2021 Liu Q, Liu L, An F, Huang J, Zhou Y, Xie D. A full-dimensional ab initio intermolecular potential energy surface and rovibrational spectra for OC-HF and OC-DF. The Journal of Chemical Physics. 155: 084302. PMID 34470366 DOI: 10.1063/5.0061291   
2021 Bravin C, Piękoś JA, Licini G, Hunter CA, Zonta C. Dissection of the Polar and Non-Polar Contributions to Aromatic Stacking Interactions in Solution. Angewandte Chemie (International Ed. in English). PMID 34472177 DOI: 10.1002/anie.202110809   
2021 Carter-Fenk K, Lao KU, Herbert JM. Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory. Accounts of Chemical Research. PMID 34550669 DOI: 10.1021/acs.accounts.1c00387   
2021 Hess P. Bonding, structure, and mechanical stability of 2D materials: the predictive power of the periodic table. Nanoscale Horizons. PMID 34494064 DOI: 10.1039/d1nh00113b   
2021 Wang H, Guan Q, Wang X. Theoretical study on pentiptycene molecular brake: photoinduced isomerization and photoinduced electron transfer. Journal of Molecular Modeling. 27: 289. PMID 34536143 DOI: 10.1007/s00894-021-04900-3   
2021 Dann R, Elbaz G, Berkheim J, Muhafra A, Nitecki O, Wilczynski D, Moiseyev N. Variational Solutions for Resonances by a Finite-Difference Grid Method. Molecules (Basel, Switzerland). 26. PMID 34500682 DOI: 10.3390/molecules26175248   
2021 Reviriego F, Peña-Cabrera E, Kokate SV, Alkorta I, Elguero J. A static and dynamic NMR study of 10-hydrazino-BODIPY. Magnetic Resonance in Chemistry : Mrc. 59: 454-464. PMID 33217045 DOI: 10.1002/mrc.5118   
2021 Yang B, Li SJ, Wang Y, Lan Y, Zhu S. Hydrogen radical-shuttle (HRS)-enabled photoredox synthesis of indanones via decarboxylative annulation. Nature Communications. 12: 5257. PMID 34489468 DOI: 10.1038/s41467-021-25594-4   
2021 König G, Ries B, Hünenberger PH, Riniker S. Efficient Alchemical Intermediate States in Free Energy Calculations Using λ-Enveloping Distribution Sampling. Journal of Chemical Theory and Computation. PMID 34476947 DOI: 10.1021/acs.jctc.1c00418   
2021 Gardner EJ, Marguet SC, Cobb CR, Pham DM, Beringer JAM, Bertke JA, Shafaat HS, Warren TH. Uncovering Redox Non-innocent Hydrogen-Bonding in Cu(I)-Diazene Complexes. Journal of the American Chemical Society. PMID 34546737 DOI: 10.1021/jacs.1c04108   
2021 Tsigoias S, Papanikolaou M, Kabanos T, Kalampounias AG. Structure and dynamics of aqueous Norspermidine solutions: An in-situ ultrasonic relaxation spectroscopic study. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 34544061 DOI: 10.1088/1361-648X/ac2863   
2021 Azad T, Torres HF, Auad ML, Elder T, Adamczyk AJ. Isolating key reaction energetics and thermodynamic properties during hardwood model lignin pyrolysis. Physical Chemistry Chemical Physics : Pccp. PMID 34541592 DOI: 10.1039/d1cp02917g   
2021 Meng X, Song L, Han H, Zhao J, Zheng D. Solvent polarity dependent ESIPT behavior for the novel flavonoid-based solvatofluorochromic chemosensors. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 265: 120383. PMID 34536893 DOI: 10.1016/j.saa.2021.120383   
2021 Barragán A, Robles R, Lorente N, Vitali L. Power discontinuity and shift of the energy onset of a molecular de-bromination reaction induced by hot-electron tunneling. Nanoscale. PMID 34494638 DOI: 10.1039/d1nr04229g   
2021 Wang X, Pang L, Yang S, Zou L, Zhang Y, Zhao T. Plasma-induced destruction of Candida albicans cell wall components: A reactive molecular dynamics simulation. Biochemical and Biophysical Research Communications. 576: 53-58. PMID 34481235 DOI: 10.1016/j.bbrc.2021.08.093   
2021 Ribeiro-Claro PJA, Vaz PD, Nolasco MM, Gil FPSC, de Carvalho LAEB, Marques MPM, Amado AM. New Insights on the Vibrational Dynamics of 2-Methoxy-, 4-Methoxy- and 4-Ethoxy-Benzaldehyde from INS Spectra and Periodic DFT Calculations. Materials (Basel, Switzerland). 14. PMID 34443083 DOI: 10.3390/ma14164561   
2021 Çelik F, Süleymanoğlu N, Ustabaş R, Türkan F, Güler Hİ, Ünver Y, Kahriman N. New chalcone derivative, ethyl 2-(4-(3-(benzo[]thiophen-2-yl)acryloyl)phenoxy)acetate: synthesis, characterization, DFT study, enzyme inhibition activities and docking study. Journal of Biomolecular Structure & Dynamics. 1-8. PMID 34445923 DOI: 10.1080/07391102.2021.1969287   
2021 Schnabel J, Cheng L, Köhn A. Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb. The Journal of Chemical Physics. 155: 124101. PMID 34598557 DOI: 10.1063/5.0062098   
2021 Fertig AA, Brennessel WW, McKone JR, Matson EM. Concerted Multiproton-Multielectron Transfer for the Reduction of O to HO with a Polyoxovanadate Cluster. Journal of the American Chemical Society. PMID 34528799 DOI: 10.1021/jacs.1c07076   
2021 Ciborowski SM, Mitra A, Harris RM, Liu G, Sharma P, Khetrapal N, Blankenhorn M, Gagliardi L, Bowen KH. Metal-Metal Bonding in Actinide Dimers: U and U. Journal of the American Chemical Society. PMID 34609860 DOI: 10.1021/jacs.1c06417   
2021 Bramlett TA, Matzger AJ. Halogen Bonding Propensity in Solution: Direct Observation and Computational Prediction. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34546600 DOI: 10.1002/chem.202102522   
2021 Ghosh B, Fantuzzi F, Phukan AK. Understanding, Modulating, and Leveraging Transannular M → Z Interactions. Inorganic Chemistry. PMID 34424687 DOI: 10.1021/acs.inorgchem.1c00977   
2021 Pei G, Shu CC, Li M, Sun ZM, Yang T. Electronic structures and properties of dianionic pentacarbonyls [TM(CO)] (TM = Cr, Mo, W). Physical Chemistry Chemical Physics : Pccp. 23: 18640-18646. PMID 34612401 DOI: 10.1039/d1cp01592c