Francesco Tarantelli - Related publications

Chimica Università degli Studi di Perugia 
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50 most relevant papers in past 60 days:
Year Citation  Score
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 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 Chen Z, Yang J. Nucleus-electron correlation revising molecular bonding fingerprints from the exact wavefunction factorization. The Journal of Chemical Physics. 155: 104111. PMID 34525813 DOI: 10.1063/5.0056773   
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 Chakravarty C, Aksu H, Maiti B, Dunietz BD. Electronic Spectra of C Films Using Screened Range Separated Hybrid Functionals. The Journal of Physical Chemistry. A. PMID 34448570 DOI: 10.1021/acs.jpca.1c04908   
2021 Box CL, Zhang Y, Yin R, Jiang B, Maurer RJ. Determining the Effect of Hot Electron Dissipation on Molecular Scattering Experiments at Metal Surfaces. Jacs Au. 1: 164-173. PMID 34467282 DOI: 10.1021/jacsau.0c00066   
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 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 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 Patanen M, Abid AR, Pratt ST, Kivimäki A, Trofimov AB, Skitnevskaya AD, Grigoricheva EK, Gromov EV, Powis I, Holland DMP. Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole: A combined experimental-theoretical study. The Journal of Chemical Physics. 155: 054304. PMID 34364329 DOI: 10.1063/5.0058983   
2021 Sorour MI, Kistler KA, Marcus AH, Matsika S. Accurate Modeling of Excitonic Coupling in Cyanine Dye Cy3. The Journal of Physical Chemistry. A. PMID 34494437 DOI: 10.1021/acs.jpca.1c05556   
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 Zhang D, Truhlar DG. Decomposition of the Electronic Energy in Terms of Density, Density Coherence, and the Connected Part of the Two-Body Reduced Density Matrix. Journal of Chemical Theory and Computation. PMID 34464113 DOI: 10.1021/acs.jctc.1c00679   
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 Chu LY, Wang M, Ma JB. Conversion of carbon dioxide to a novel molecule NCNBO mediated by NbBN anions at room temperature. Physical Chemistry Chemical Physics : Pccp. PMID 34596195 DOI: 10.1039/d1cp03613k   
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 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 Nhat PV, Si NT, Kiselev VG, Nguyen MT. Another look at energetically quasi-degenerate structures of the gold cluster Au with q = 1, 0, -1. Journal of Computational Chemistry. PMID 34435682 DOI: 10.1002/jcc.26744   
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 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 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 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 Akhtar P, Caspy I, Nowakowski PJ, Malavath T, Nelson N, Tan HS, Lambrev PH. Two-Dimensional Electronic Spectroscopy of a Minimal Photosystem I Complex Reveals the Rate of Primary Charge Separation. Journal of the American Chemical Society. PMID 34472838 DOI: 10.1021/jacs.1c05010   
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 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   
2021 Fang H, Banjade H, Deepika, Jena P. Realization of the Zn oxidation state. Nanoscale. 13: 14041-14048. PMID 34477685 DOI: 10.1039/d1nr02816b   
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 Lozano AI, Costa F, Ren X, Dorn A, Álvarez L, Blanco F, Limão-Vieira P, García G. Double and Triple Differential Cross Sections for Single Ionization of Benzene by Electron Impact. International Journal of Molecular Sciences. 22. PMID 33925653 DOI: 10.3390/ijms22094601   
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 Förster A, Visscher L. Low-Order Scaling Quasiparticle Self-Consistent GW for Molecules. Frontiers in Chemistry. 9: 736591. PMID 34540804 DOI: 10.3389/fchem.2021.736591   
2021 Thomas JO, Sowa JK, Limburg B, Bian X, Evangeli C, Swett JL, Tewari S, Baugh J, Schatz GC, Briggs GAD, Anderson HL, Mol JA. Charge transport through extended molecular wires with strongly correlated electrons. Chemical Science. 12: 11121-11129. PMID 34522309 DOI: 10.1039/d1sc03050g   
2021 Stein A, Rolf D, Lotze C, Feldmann S, Gerbert D, Günther B, Jeindl A, Cartus JJ, Hofmann OT, Gade LH, Franke KJ, Tegeder P. Electronic Properties of Tetraazaperopyrene Derivatives on Au(111): Energy-Level Alignment and Interfacial Band Formation. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 125: 19969-19979. PMID 34557263 DOI: 10.1021/acs.jpcc.1c04217   
2021 Lin Q, Fu Y, Liu P, Diao T. Monovalent Nickel-Mediated Radical Formation: A Concerted Halogen-Atom Dissociation Pathway Determined by Electroanalytical Studies. Journal of the American Chemical Society. PMID 34432468 DOI: 10.1021/jacs.1c05255   
2021 Pan J, Fang Q, Xia Q, Hu A, Sun F, Zhang W, Yu Y, Zhuang G, Jiang J, Wang J. Dual effect of the coordination field and sulphuric acid on the properties of a single-atom catalyst in the electrosynthesis of HO. Physical Chemistry Chemical Physics : Pccp. PMID 34545864 DOI: 10.1039/d1cp03189a   
2021 Hwang D, Schlenker CW. Photochemistry of carbon nitrides and heptazine derivatives. Chemical Communications (Cambridge, England). 57: 9330-9353. PMID 34528956 DOI: 10.1039/d1cc02745j   
2021 Kiefer PM, Daschakraborty S, Pines D, Pines E, Hynes JT. Electron Flow Characterization of Charge Transfer for Carbonic Acid to Strong Base Proton Transfer in Aqueous Solution. The Journal of Physical Chemistry. B. PMID 34623157 DOI: 10.1021/acs.jpcb.1c05824   
2021 Simons J. Analysis of Stabilization and Extrapolation Methods for Determining Energies and Lifetimes of Metastable Electronic States. The Journal of Physical Chemistry. A. PMID 34428376 DOI: 10.1021/acs.jpca.1c03920   
2021 Bary G, Ghani L, Jamil MI, Arslan M, Ahmed W, Ahmad A, Sajid M, Ahmad R, Huang D. Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory. Scientific Reports. 11: 19683. PMID 34608168 DOI: 10.1038/s41598-021-97662-0   
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 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 Ma Z, Nakatani N, Hada M. Insights into the electronic structure and mechanism of norcarane hydroxylation by OxoMn(V) porphyrin complexes: A density functional theory study. Journal of Computational Chemistry. 42: 1920-1928. PMID 34448235 DOI: 10.1002/jcc.26715   
2021 Ferrari P, Pham HT, Vanbuel J, Nguyen MT, Fielicke A, Janssens E. An octacoordinated Nb atom in the NbAlH cluster. Chemical Communications (Cambridge, England). PMID 34486620 DOI: 10.1039/d1cc03554a   
2021 Zahid S, Rasool A, Shehzad RA, Bhatti IA, Iqbal J. Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications. Journal of Molecular Modeling. 27: 237. PMID 34363112 DOI: 10.1007/s00894-021-04867-1   
2021 Li RR, Hoffmann MR. Theoretical Calculations of the 242 nm Absorption of Propargyl Radical. The Journal of Physical Chemistry. A. PMID 34570514 DOI: 10.1021/acs.jpca.1c05672   
2021 Claveau EE, Miliordos E. Electronic structure of the dicationic first row transition metal oxides. Physical Chemistry Chemical Physics : Pccp. PMID 34528643 DOI: 10.1039/d1cp02492b   
2021 Freitag L, Lindenbauer L, Oppel M, González L. A density matrix renormalization group study of the low-lying excited states of a molybdenum carbonyl-nitrosyl complex. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34495578 DOI: 10.1002/cphc.202100549   
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 Li Y, Wei B, Zhu M, Chen J, Jiang Q, Yang B, Hou Y, Lei L, Li Z, Zhang R, Lu Y. Synergistic Effect of Atomically Dispersed Ni-Zn Pair Sites for Enhanced CO Electroreduction. Advanced Materials (Deerfield Beach, Fla.). e2102212. PMID 34463377 DOI: 10.1002/adma.202102212   
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 Narvaez WA, Schwartz BJ. Simulations of Poorly and Well Equilibrated (CHCN) Cluster Anions: Assigning Experimental Photoelectron Peaks to Surface-Bound Electrons and Solvated Monomer and Dimer Anions. The Journal of Physical Chemistry. A. PMID 34432443 DOI: 10.1021/acs.jpca.1c05855