Sigrid Doris Peyerimhoff, Prof. em. Dr. Dr. h.c. - Related publications

1972- Institute for Physical and Theoretical Chemistry Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn, Nordrhein-Westfalen, Germany 
Theoretical Chemistry
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50 most relevant papers in past 60 days:
Year Citation  Score
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 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 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 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 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 Zhang C, Sibert EL, Gruebele M. A phase diagram for energy flow-limited reactivity. The Journal of Chemical Physics. 154: 104301. PMID 33722023 DOI: 10.1063/5.0043665   
2021 Hsu TY, Jeanmairet G. Assessing the correctness of pressure correction to solvation theories in the study of electron transfer reactions. The Journal of Chemical Physics. 154: 131102. PMID 33832266 DOI: 10.1063/5.0048343   
2021 Malerz S, Trinter F, Hergenhahn U, Ghrist A, Ali H, Nicolas C, Saak CM, Richter C, Hartweg S, Nahon L, Lee C, Goy C, Neumark DM, Meijer G, Wilkinson I, et al. Low-energy constraints on photoelectron spectra measured from liquid water and aqueous solutions. Physical Chemistry Chemical Physics : Pccp. PMID 33710216 DOI: 10.1039/d1cp00430a   
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 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 Secor M, Soudackov AV, Hammes-Schiffer S. Artificial Neural Networks as Mappings between Proton Potentials, Wave Functions, Densities, and Energy Levels. The Journal of Physical Chemistry Letters. 12: 2206-2212. PMID 33630595 DOI: 10.1021/acs.jpclett.1c00229   
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 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 Zhou B, Yang D, Xie D. Quantum dynamics of the energy transfer for vibrationally excited HF (v = 7) colliding with D (v = 0): Theory assessing experiment. The Journal of Chemical Physics. 154: 114303. PMID 33752381 DOI: 10.1063/5.0046452   
2021 Arrué L, Pino-Rios R. Boron-noble gas covalent bonds in borenium and boronium compounds. Physical Chemistry Chemical Physics : Pccp. 23: 6896-6902. PMID 33729248 DOI: 10.1039/d0cp05177b   
2021 Matthaei CT, Mukhopadhyay DP, Fischer I. Photodissociation of Benzoyl Chloride: A Velocity Map Imaging Study Using VUV Detection of Chlorine Atoms. The Journal of Physical Chemistry. A. PMID 33819043 DOI: 10.1021/acs.jpca.0c11236   
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 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 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 Wu Y, Jiang Z, Tan H, Li Y, Duan W. Accuracy trade-off between one-electron and excitonic spectra of cuprous halides in first-principles calculations. The Journal of Chemical Physics. 154: 134704. PMID 33832243 DOI: 10.1063/5.0043999   
2021 Zhang T, Bao W, Chen C, Li D, Lu Z, Hu Y, Yang W, Zhao D, Yan Y, Dong X, Wang QH, Zhang T, Feng D. Observation of Distinct Spatial Distributions of the Zero and Nonzero Energy Vortex Modes in (Li_{0.84}Fe_{0.16})OHFeSe. Physical Review Letters. 126: 127001. PMID 33834795 DOI: 10.1103/PhysRevLett.126.127001   
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 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 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 Haakansson CT, Corkish TR, Watson PD, Robinson HT, Tsui T, McKinley AJ, Wild DA. Spectroscopic Investigation of Chalcogen Bonding: Halide - Carbon Disulfide Complexes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33704887 DOI: 10.1002/cphc.202100148   
2021 Roy P, Sardjan AS, Cnossen A, Browne WR, Feringa BL, Meech SR. Excited State Structure Correlates with Efficient Photoconversion in Unidirectional Motors. The Journal of Physical Chemistry Letters. 3367-3372. PMID 33784091 DOI: 10.1021/acs.jpclett.1c00710   
2021 Ntombela T, Seupersad A, Maseko S, Ibeji CU, Tolufashe G, Maphumulo SI, Naicker T, Baijnath S, Maguire GEM, Govender T, Lamichhane G, Honarparvar B, Kruger HG. Mechanistic insight on the inhibition of D, D-carboxypeptidase from by -lactam antibiotics: an ONIOM acylation study. Journal of Biomolecular Structure & Dynamics. 1-11. PMID 33719919 DOI: 10.1080/07391102.2021.1899052   
2021 Ishizaki A, Fleming GR. Insights into Photosynthetic Energy Transfer Gained from Free-Energy Structure: Coherent Transport, Incoherent Hopping, and Vibrational Assistance Revisited. The Journal of Physical Chemistry. B. PMID 33724833 DOI: 10.1021/acs.jpcb.0c09847   
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 Pei Z, Ou Q, Mao Y, Yang J, Lande A, Plasser F, Liang W, Shuai Z, Shao Y. Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies. The Journal of Physical Chemistry Letters. 2712-2720. PMID 33705139 DOI: 10.1021/acs.jpclett.1c00094   
2021 Xu P, Sattasathuchana T, Guidez E, Webb SP, Montgomery K, Yasini H, Pedreira IFM, Gordon MS. Computation of host-guest binding free energies with a new quantum mechanics based mining minima algorithm. The Journal of Chemical Physics. 154: 104122. PMID 33722015 DOI: 10.1063/5.0040759   
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 Li M, Du EW, Liang YY, Shen YH, Chen J, Ju W, An Y, Gong SJ. Electric control of nearly free electron states and ferromagnetism in the transition-metal dichalcogenides monolayers. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33690184 DOI: 10.1088/1361-648X/abed1c   
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 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 Ocola EJ, Laane J. Spectroscopic and Theoretical Study of the Intramolecular π-Type Hydrogen Bonding and Conformations of 2-Cyclopenten-1-ol. Molecules (Basel, Switzerland). 26. PMID 33669788 DOI: 10.3390/molecules26041106   
2021 Zhan H, Wang Y, Li Z, Tang Z, Tian J, Fei X. Investigating the Influence of Electronic Effects of Functional Groups on the Fluorescence Mechanism of Probes in Water Samples. The Journal of Physical Chemistry. A. PMID 33823591 DOI: 10.1021/acs.jpca.1c00108   
2021 Kocák J, Kraisler E, Schild A. Charge-Transfer Steps in Density Functional Theory from the Perspective of the Exact Electron Factorization. The Journal of Physical Chemistry Letters. 3204-3209. PMID 33761257 DOI: 10.1021/acs.jpclett.1c00467   
2021 Canola S, Bagnara G, Dai Y, Ricci G, Calzolari A, Negri F. Addressing the Frenkel and charge transfer character of exciton states with a model Hamiltonian based on dimer calculations: Application to large aggregates of perylene bisimide. The Journal of Chemical Physics. 154: 124101. PMID 33810656 DOI: 10.1063/5.0045913   
2021 Privat E, Guillon G, Honvault P. Direct time delay computation applied to the O + O exchange reaction at low energy: Lifetime spectrum of O species. The Journal of Chemical Physics. 154: 104303. PMID 33722056 DOI: 10.1063/5.0040717   
2021 Mejuto-Zaera C, Weng G, Romanova M, Cotton SJ, Whaley KB, Tubman NM, Vlček V. Are multi-quasiparticle interactions important in molecular ionization? The Journal of Chemical Physics. 154: 121101. PMID 33810679 DOI: 10.1063/5.0044060   
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 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 Wang XG, Carrington T. Using nondirect product Wigner D basis functions and the symmetry-adapted Lanczos algorithm to compute the ro-vibrational spectrum of CH-HO. The Journal of Chemical Physics. 154: 124112. PMID 33810654 DOI: 10.1063/5.0044010   
2021 Zhang X, Li L, Wu Z, Zhu H, Xie Y, Schaefer HF. Heteroatom (N, P, As, Sb, Bi) Effects on the Resonance-Stabilized 2-, 3-, and 4-Picolyl Radicals. Inorganic Chemistry. PMID 33770433 DOI: 10.1021/acs.inorgchem.1c00275   
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 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 Sun J, Dai Y, Hou Y, Wu Q, Ma L, Zhao J, Wang B. Weakened Triplet-Triplet Annihilation of Diiodo-BODIPY Moieties without Influence on Their Intrinsic Triplet Lifetimes in Diiodo-BODIPY-Functionalized Pillar[5]arenes. The Journal of Physical Chemistry. A. PMID 33719445 DOI: 10.1021/acs.jpca.1c01088   
2021 Yin X, Li X. Computational study of oxidation mechanism of mineral green pigments. Journal of Molecular Modeling. 27: 108. PMID 33723664 DOI: 10.1007/s00894-021-04718-z