Saba Mitri Mattar - Related publications

Affiliations: 
University of New Brunswick, Fredericton, New Brunswick, Canada 
Area:
Chemical Phhysics, Theoretical Chemistry, Magnetic Resonance, Electromagnetics, Spectroscopy, Spectrometer Design
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Wibowo M, Irons TJP, Teale AM. Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods. Journal of Chemical Theory and Computation. PMID 33724806 DOI: 10.1021/acs.jctc.0c01269   
2021 Friman-Gayer U, Romig C, Hüther T, Albe K, Bacca S, Beck T, Berger M, Birkhan J, Hebeler K, Hernandez OJ, Isaak J, König S, Pietralla N, Ries PC, Rohrer J, et al. Role of Chiral Two-Body Currents in ^{6}Li Magnetic Properties in Light of a New Precision Measurement with the Relative Self-Absorption Technique. Physical Review Letters. 126: 102501. PMID 33784121 DOI: 10.1103/PhysRevLett.126.102501   
2021 Mazzone G, De Simone BC, Marino T, Russo N. Theoretical investigation on bisarylselanylbenzo-2,1,3-selenadiazoles as potential photosensitizers in photodynamic therapy. The Journal of Chemical Physics. 154: 084113. PMID 33639755 DOI: 10.1063/5.0038326   
2021 Wu W, De Hont JT, Parveen R, Vlaisavljevich B, Tolman WB. Sulfur-Containing Analogues of the Reactive [CuOH] Core. Inorganic Chemistry. PMID 33733755 DOI: 10.1021/acs.inorgchem.1c00216   
2021 Sun X, Gong H, Zhang Y, Tian Y, Zhang H, Bai F, Wang J, Zhong K, Kong C. Investigating phosphorescence capability of halogen-substituted metal-free organic molecules: A theoretical study. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 255: 119642. PMID 33794424 DOI: 10.1016/j.saa.2021.119642   
2021 Bernard J, Al-Mogeeth A, Martin S, Montagne G, Joblin C, Dontot L, Spiegelman F, Rapacioli M. Experimental and theoretical study of photo-dissociation spectroscopy of pyrene dimer radical cations stored in a compact electrostatic ion storage ring. Physical Chemistry Chemical Physics : Pccp. PMID 33667290 DOI: 10.1039/d0cp05779g   
2021 Bernard J, Al-Mogeeth A, Martin S, Montagne G, Joblin C, Dontot L, Spiegelman F, Rapacioli M. Experimental and theoretical study of photo-dissociation spectroscopy of pyrene dimer radical cations stored in a compact electrostatic ion storage ring. Physical Chemistry Chemical Physics : Pccp. PMID 33667290 DOI: 10.1039/d0cp05779g   
2021 Speelman T, Cunha AV, Kathir RK, Havenith RWA. Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit. Journal of Computational Chemistry. 42: 326-333. PMID 33616968 DOI: 10.1002/jcc.26458   
2021 Xiang Q, Xu J, Guo J, Dang Y, Xu Z, Zeng Z, Sun Z. Unveiling the Hidden σ-Dimerization of a Kinetically Protected Olympicenyl Radical. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33783053 DOI: 10.1002/chem.202100631   
2021 Dunning TH, Xu LT, Cooper DL, Karadakov PB. Spin-Coupled Generalized Valence Bond Theory: New Perspectves on the Electronic Structure of Molecules and Chemical Bonds. The Journal of Physical Chemistry. A. PMID 33677960 DOI: 10.1021/acs.jpca.0c10472   
2021 Woźniak AP, Lesiuk M, Przybytek M, Efimov DK, Prauzner-Bechcicki JS, Mandrysz M, Ciappina M, Pisanty E, Zakrzewski J, Lewenstein M, Moszyński R. A systematic construction of Gaussian basis sets for the description of laser field ionization and high-harmonic generation. The Journal of Chemical Physics. 154: 094111. PMID 33685145 DOI: 10.1063/5.0040879   
2021 Ditler E, Kumar C, Luber S. Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach. The Journal of Chemical Physics. 154: 104121. PMID 33722028 DOI: 10.1063/5.0041056   
2021 Klein BP, Ruppenthal L, Hall SJ, Sattler LE, Weber SM, Herritsch J, Jaegermann A, Maurer RJ, Hilt G, Gottfried M. Topology Effects in Molecular Organic Electronic Materials: Pyrene and Azupyrene. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33768634 DOI: 10.1002/cphc.202100222   
2021 Geindre H, Allouche AR, Peláez D. Non long-range corrected density functionals incorrectly describe the intensity of the CH stretching band in polycyclic aromatic hydrocarbons. Journal of Computational Chemistry. PMID 33760242 DOI: 10.1002/jcc.26520   
2021 Sasitha T, John WJ. Design, docking, and DFT investigations of 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one. Heliyon. 7: e06127. PMID 33659730 DOI: 10.1016/j.heliyon.2021.e06127   
2021 Fink K, Höfener S. Combining wavefunction frozen-density embedding with one-dimensional periodicity. The Journal of Chemical Physics. 154: 104114. PMID 33722017 DOI: 10.1063/5.0041501   
2021 Li J, Xu L, Garcia-Fernandez M, Nag A, Robarts HC, Walters AC, Liu X, Zhou J, Wohlfeld K, van den Brink J, Ding H, Zhou KJ. Unraveling the Orbital Physics in a Canonical Orbital System KCuF_{3}. Physical Review Letters. 126: 106401. PMID 33784112 DOI: 10.1103/PhysRevLett.126.106401   
2021 Kang CJ, Kotliar G. Optical Properties of the Infinite-Layer La_{1-x}Sr_{x}NiO_{2} and Hidden Hund's Physics. Physical Review Letters. 126: 127401. PMID 33834805 DOI: 10.1103/PhysRevLett.126.127401   
2021 Otake C, Namba T, Tabata H, Makino K, Hirano K, Oshitari T, Natsugari H, Kusumi T, Takahashi H. Conformational Preference of 2'-Fluoro-Substituted Acetophenone Derivatives Revealed by Through-Space H-F and C-F Spin-Spin Couplings. The Journal of Organic Chemistry. 86: 4638-4645. PMID 33645981 DOI: 10.1021/acs.joc.1c00051   
2021 Nowak A, Legeza Ö, Boguslawski K. Orbital entanglement and correlation from pCCD-tailored coupled cluster wave functions. The Journal of Chemical Physics. 154: 084111. PMID 33639735 DOI: 10.1063/5.0038205   
2021 Shelton JL, Knowles KE. Thermally Activated Optical Absorption into Polaronic States in Hematite. The Journal of Physical Chemistry Letters. 3343-3351. PMID 33779162 DOI: 10.1021/acs.jpclett.0c03751   
2021 Walter CW, Spielman SE, Ponce R, Gibson ND, Yukich JN, Cheung C, Safronova MS. Observation of an Electric Quadrupole Transition in a Negative Ion: Experiment and Theory. Physical Review Letters. 126: 083001. PMID 33709752 DOI: 10.1103/PhysRevLett.126.083001   
2021 Baddipalli HR, Ali A, Singh RS. Electronic structure of ternary palladates and effect of hole doping: A valence band photoemission spectroscopic study. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33752182 DOI: 10.1088/1361-648X/abf0c7   
2021 Ashworth EK, Anstöter CS, Verlet JRR, Bull JN. Autodetachment dynamics of 2-naphthoxide and implications for astrophysical anion abundance. Physical Chemistry Chemical Physics : Pccp. 23: 5817-5823. PMID 33686387 DOI: 10.1039/d1cp00261a   
2021 Green JA, Jouybari MY, Aranda D, Improta R, Santoro F. Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases. Molecules (Basel, Switzerland). 26. PMID 33804640 DOI: 10.3390/molecules26061743   
2021 Green JA, Jouybari MY, Aranda D, Improta R, Santoro F. Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases. Molecules (Basel, Switzerland). 26. PMID 33804640 DOI: 10.3390/molecules26061743   
2021 Nandadasa CN, Lee K, Bang J, Park J, Kim SW, Kim SG. Stoner enhancement from interstitial electrons in YC toward a spontaneous ferromagnetic electride. Dalton Transactions (Cambridge, England : 2003). PMID 33688876 DOI: 10.1039/d0dt04269b   
2021 Boyn JN, Mazziotti DA. Accurate singlet-triplet gaps in biradicals via the spin averaged anti-Hermitian contracted Schrödinger equation. The Journal of Chemical Physics. 154: 134103. PMID 33832273 DOI: 10.1063/5.0045007   
2021 Duran AT, Powis I, Holland DMP, Nicolas C, Bozek J, Trofimov AB, Grigoricheva EK, Skitnevskaya AD. Vibronic interaction in trans-dichloroethene studied by vibration- and angle-resolved photoelectron spectroscopy using 19-90 eV photon energy. The Journal of Chemical Physics. 154: 094303. PMID 33685139 DOI: 10.1063/5.0040049   
2021 Gutiérrez-Quintanilla A, Platakyte R, Chevalier M, Crépin C, Ceponkus J. Hidden Isomer of Trifluoroacetylacetone Revealed by Matrix Isolation Infrared and Raman Spectroscopy. The Journal of Physical Chemistry. A. PMID 33705131 DOI: 10.1021/acs.jpca.0c10945   
2021 Cao W, Xantheas SS, Wang XB. Cryogenic Vibrationally Resolved Photoelectron Spectroscopy of OH(HO): Confirmation of Multidimensional Franck-Condon Simulation Results for the Transition State of the OH + HO Reaction. The Journal of Physical Chemistry. A. PMID 33661632 DOI: 10.1021/acs.jpca.1c00848   
2021 Belosludov RV, Nevonen DE, Nemykin VN. Accurate Prediction of the Excited States in the Fully Conjugated Porphyrin Tapes across the Full Spectral Range: A Story of the Interplay between π-π* and Intramolecular Charge-Transfer Transitions in Soft Chromophores. The Journal of Physical Chemistry. A. PMID 33734683 DOI: 10.1021/acs.jpca.1c00217   
2021 Bylaska EJ, Song D, Bauman NP, Kowalski K, Claudino D, Humble TS. Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations. Frontiers in Chemistry. 9: 603019. PMID 33816434 DOI: 10.3389/fchem.2021.603019   
2021 Bussy A, Hutter J. Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems. Physical Chemistry Chemical Physics : Pccp. 23: 4736-4746. PMID 33598668 DOI: 10.1039/d0cp06164f   
2021 Leach IF, Belpassi L, Belanzoni P, Havenith RWA, Klein JEMN. Efficient Computation of Geometries for Gold Complexes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33729673 DOI: 10.1002/cphc.202001052   
2021 Hernández JG, Narayanan J, Hernández EG, Thangarasu P. Understanding of [RuL(ONO)] acting as nitric oxide precursor, a theoretical study of ruthenium complexes of 1,4,8,11-tetraazacyclo- tetradecane having different substituents: How spin multiplicity influences bond angle and bond lengths (Ru-O-NO) in releasing of NO. Journal of Inorganic Biochemistry. 218: 111406. PMID 33773324 DOI: 10.1016/j.jinorgbio.2021.111406   
2021 Zhao G, Shi W, Yang Y, Ding Y, Li Y. Substituent Effects on Excited-State Intramolecular Proton Transfer Reaction of 2-Aryloxazoline Derivatives. The Journal of Physical Chemistry. A. PMID 33780249 DOI: 10.1021/acs.jpca.0c10799   
2021 Vasiliu M, Peterson KA, Dixon DA. Bond Dissociation Energies in Heavy Element Chalcogen and Halogen Small Molecules. The Journal of Physical Chemistry. A. PMID 33645983 DOI: 10.1021/acs.jpca.0c11393   
2021 Baranowska-Łączkowska A, Łączkowski KZ, Banaszak-Piechowska A, Fernández B. Systematic Analysis of the Role of Substituents in Oxiranes, Oxetanes, and Oxathietanes Chemical Shifts. The Journal of Physical Chemistry. A. PMID 33661627 DOI: 10.1021/acs.jpca.0c10642   
2021 Zheng XJ, Bacha RUS, Su DM, Pan QJ. Relativistic DFT Probe for Reaction Energies and Electronic/Bonding Properties of Polypyrrolic Hetero-Bimetallic Actinide Complexes: Effects of Uranyl -Oxo Functionalization. Inorganic Chemistry. PMID 33826313 DOI: 10.1021/acs.inorgchem.1c00008   
2021 Cao J, Wu Y, Ma H, Shen Z, Bian W. Dynamics and kinetics of the Si(D) + H/D reactions on a new global potential energy surface. Physical Chemistry Chemical Physics : Pccp. PMID 33684184 DOI: 10.1039/d0cp05540a   
2021 Tan JA, Kuo JL. Fermi resonance switching in KrHRg and XeHRg (Rg = Ne, Ar, Kr, and Xe). The Journal of Chemical Physics. 154: 134302. PMID 33832263 DOI: 10.1063/5.0044703   
2021 Leng C, You S, Si Y, Qin HM, Liu J, Huang WQ, Li K. Unraveling the Mechanism of Near-Infrared Thermally Activated Delayed Fluorescence of TPA-Based Molecules: Effect of Hydrogen Bond Steric Hindrance. The Journal of Physical Chemistry. A. PMID 33822612 DOI: 10.1021/acs.jpca.1c00739   
2021 Seymen A, Münch A, Orr SA, Herbst-Irmer R, Mulvey RE, Strohmann C, Stalke D. When Electrons Step in: Polarizing Effects Explored with Triisobutylaluminum. Inorganic Chemistry. 60: 2872-2877. PMID 33641334 DOI: 10.1021/acs.inorgchem.0c03471   
2021 Faizan M, Bhamu KC, Murtaza G, He X, Kulhari N, Al-Anazy MM, Khan SH. Electronic and optical properties of vacancy ordered double perovskites ABX (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study. Scientific Reports. 11: 6965. PMID 33772036 DOI: 10.1038/s41598-021-86145-x   
2021 Fábri C, Halász GJ, Cederbaum LS, Vibók Á. Signatures of light-induced nonadiabaticity in the field-dressed vibronic spectrum of formaldehyde. The Journal of Chemical Physics. 154: 124308. PMID 33810660 DOI: 10.1063/5.0045069   
2021 Lively K, Albareda G, Sato SA, Kelly A, Rubio A. Simulating Vibronic Spectra without Born-Oppenheimer Surfaces. The Journal of Physical Chemistry Letters. 3074-3081. PMID 33750137 DOI: 10.1021/acs.jpclett.1c00073   
2021 Mihm TN, Yang B, Shepherd JJ. Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit. Journal of Chemical Theory and Computation. PMID 33830754 DOI: 10.1021/acs.jctc.0c01171   
2021 Skomorowski W, Krylov AI. Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation. The Journal of Chemical Physics. 154: 084124. PMID 33639760 DOI: 10.1063/5.0036976   
2021 Qian CH, Zhang YR, Yuan DF, Wang LS. Photodetachment spectroscopy and resonant photoelectron imaging of cryogenically cooled 1-pyrenolate. The Journal of Chemical Physics. 154: 094308. PMID 33685163 DOI: 10.1063/5.0043932