Iliana Dimicoli, Ph.D. - Related publications

Laboratoire Francis Perrin CEA Saclay 
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Williams AE, Hammer NI, Fortenberry RC, Reinemann DN. Tracking the Amide I and αCOO- Terminal ν(C=O) Raman Bands in a Family of l-Glutamic Acid-Containing Peptide Fragments: A Raman and DFT Study. Molecules (Basel, Switzerland). 26. PMID 34443382 DOI: 10.3390/molecules26164790   
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 Grigorenko BL, Domratcheva T, Polyakov IV, Nemukhin AV. Protonation States of Molecular Groups in the Chromophore-Binding Site Modulate Properties of the Reversibly Switchable Fluorescent Protein rsEGFP2. The Journal of Physical Chemistry Letters. 12: 8263-8271. PMID 34424693 DOI: 10.1021/acs.jpclett.1c02415   
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 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 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 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 Thomas DA, Taccone M, Ober K, Mucha E, Meijer G, von Helden G. Helium Nanodroplet Infrared Action Spectroscopy of the Proton-Bound Dimer of Hydrogen Sulfate and Formate: Examining Nuclear Quantum Effects. The Journal of Physical Chemistry. A. PMID 34652165 DOI: 10.1021/acs.jpca.1c05705   
2021 Cutini M, Ugliengo P. Infrared harmonic features of collagen models at B3LYP-D3: From amide bands to the THz region. The Journal of Chemical Physics. 155: 075102. PMID 34418922 DOI: 10.1063/5.0056422   
2021 Ota C, Matsumoto A, Hidaka T, Sugihara K, Teramoto T, Nagasawa Y. Ultrafast Dynamics of a Solvatochromic Dye, Phenol Blue: Tautomerization and Coherent Wavepacket Oscillations. The Journal of Physical Chemistry. B. 125: 10832-10842. PMID 34543033 DOI: 10.1021/acs.jpcb.1c07501   
2021 Chen L, Fournier JA. Probing Hydrogen-Bonding Interactions within Phenol-Benzimidazole Proton-Coupled Electron Transfer Model Complexes with Cryogenic Ion Vibrational Spectroscopy. The Journal of Physical Chemistry. A. PMID 34652915 DOI: 10.1021/acs.jpca.1c05879   
2021 Owen AN, Zdanovskaia MA, Esselman BJ, Stanton JF, Woods RC, McMahon RJ. Semi-Experimental Equilibrium () and Theoretical Structures of Pyridazine (-CHN). The Journal of Physical Chemistry. A. PMID 34478298 DOI: 10.1021/acs.jpca.1c06187   
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 Dindić C, Nguyen HVL. The microwave spectrum of the two-top molecule 2-acetyl-3-methylthiophene. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34546633 DOI: 10.1002/cphc.202100514   
2021 Persinger TD, Han J, Heaven MC. Electronic Spectroscopy and Photoionization of LiBe. The Journal of Physical Chemistry. A. PMID 34520195 DOI: 10.1021/acs.jpca.1c07014   
2021 Asha H, Green JA, Martinez-Fernandez L, Esposito L, Improta R. Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States. Molecules (Basel, Switzerland). 26. PMID 34443377 DOI: 10.3390/molecules26164789   
2021 Song H, Zhu Y, Pan M, Yang M. Dissociative photodetachment of HO: a full-dimensional quantum dynamics study. Physical Chemistry Chemical Physics : Pccp. PMID 34590660 DOI: 10.1039/d1cp03495b   
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 Rösch AT, Söntjens SHM, Robben J, Palmans ARA, Schnitzer T. Rotational Isomerism of an Amide Substituted Squaraine Dye: A Combined Spectroscopic and Computational Study. The Journal of Organic Chemistry. PMID 34469161 DOI: 10.1021/acs.joc.1c00922   
2021 Jouybari MY, Green JA, Improta R, Santoro F. The Ultrafast Quantum Dynamics of Photoexcited Adenine-Thymine Basepair Investigated with a Fragment-based Diabatization and a Linear Vibronic Coupling Model. The Journal of Physical Chemistry. A. PMID 34609880 DOI: 10.1021/acs.jpca.1c08132   
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 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 Inakollu VSS, Yu H. Comparative studies of IR spectra of deprotonated serine with classical and thermostated ring polymer molecular dynamics simulations. Structural Dynamics (Melville, N.Y.). 8: 054101. PMID 34549074 DOI: 10.1063/4.0000124   
2021 Chen Z, Gui Y, Cui K, Schmit JR, Yu L. Prolific Polymorph Generator ROY in Its Liquid and Glass: Two Conformational Populations Mirroring the Crystalline-State Distribution. The Journal of Physical Chemistry. B. PMID 34464152 DOI: 10.1021/acs.jpcb.1c05834   
2021 Song L, Meng X, Zhao J, Han H, Zheng D. Effects of azole rings with different chalcogen atoms on ESIPT behavior for benzochalcogenazolyl-substituted hydroxyfluorenes. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 264: 120296. PMID 34454130 DOI: 10.1016/j.saa.2021.120296   
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 Freixas VM, Wilhelm P, Nelson T, Hinderer F, Höger S, Tretiak S, Lupton JM, Fernandez-Alberti S. Excitation Energy Transfer between bodipy Dyes in a Symmetric Molecular Excitonic Seesaw. The Journal of Physical Chemistry. A. PMID 34542292 DOI: 10.1021/acs.jpca.1c06332   
2021 Park SM, Kwon CH. Development and Verification of Conformer-Specific Vibrational Spectroscopy. The Journal of Physical Chemistry. A. PMID 34628860 DOI: 10.1021/acs.jpca.1c07162   
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 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 DiRisio RJ, Finney JM, Dzugan LC, Madison LR, McCoy AB. Using Diffusion Monte Carlo Wave Functions to Analyze the Vibrational Spectra of HO and HO. The Journal of Physical Chemistry. A. 125: 7185-7197. PMID 34433268 DOI: 10.1021/acs.jpca.1c05025   
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 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 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 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 Liu S, Liu R, Li H, Yao Z, Shi X, Wang P, Liu B. Cobalt-Nitrogen Compounds at High Pressure. Inorganic Chemistry. PMID 34459583 DOI: 10.1021/acs.inorgchem.1c01304   
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 Sun G, Zheng X, Xu K, Song Y, Zhang J. Photodissociation Dynamics of Vinoxy Radical via the B̃A″ State: The H + CHCO Product Channel. The Journal of Physical Chemistry. A. PMID 34607427 DOI: 10.1021/acs.jpca.1c07099   
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 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 Nag P, Anand N, Vennapusa SR. Ultrafast nonadiabatic excited-state intramolecular proton transfer in 3-hydroxychromone: A surface hopping approach. The Journal of Chemical Physics. 155: 094301. PMID 34496583 DOI: 10.1063/5.0060934   
2021 Martinez P, Blanchet V, Descamps D, Dory JB, Fourment C, Papagiannouli I, Petit S, Raty JY, Noé P, Gaudin J. Sub-Picosecond Non-Equilibrium States in the Amorphous Phase of GeTe Phase-Change Material Thin Films. Advanced Materials (Deerfield Beach, Fla.). e2102721. PMID 34427368 DOI: 10.1002/adma.202102721   
2021 Hanson MD, Readnour JA, Hassanali AA, Corcelli SA. Coupled Local-Mode Approach for the Calculation of Vibrational Spectra: Application to Protonated Water Clusters. The Journal of Physical Chemistry Letters. 12: 9226-9232. PMID 34529914 DOI: 10.1021/acs.jpclett.1c02254   
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 Bhattacharyya D, Zhang Y, Elles CG, Bradforth SE. Electronic Structure of Liquid Alkanes: A Representative Case of Liquid Hexanes and Cyclohexane Studied Using Polarization-Dependent Two-Photon Absorption Spectroscopy. The Journal of Physical Chemistry. A. PMID 34478284 DOI: 10.1021/acs.jpca.1c06230   
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 Andersson Å, Poline M, Houthuijs KJ, van Outersterp RE, Berden G, Oomens J, Zhaunerchyk V. IRMPD Spectroscopy of Homo- and Heterochiral Asparagine Proton-Bound Dimers in the Gas Phase. The Journal of Physical Chemistry. A. 125: 7449-7456. PMID 34428065 DOI: 10.1021/acs.jpca.1c05667   
2021 Corra S, de Vet C, Baroncini M, Credi A, Silvi S. Stereodynamics of / isomerization in rotaxanes through mechanical shuttling and covalent bond rotation. Chem. 7: 2137-2150. PMID 34435161 DOI: 10.1016/j.chempr.2021.04.010   
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 Miyazaki M, Kamiya T, Wohlgemuth M, Chatterjee K, Mitrić R, Dopfer O, Fujii M. Real-time observation of photoionization-induced water migration dynamics in 4-methylformanilide-water by picosecond time-resolved infrared spectroscopy and molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. PMID 34633007 DOI: 10.1039/d1cp03327a