Search Results - "Sulskus, Juozas"

Resonance Raman Spectra and Electronic Transitions in Carotenoids: A Density Functional Theory Study by Macernis, Mindaugas, Sulskus, Juozas, Malickaja, Svetlana, Robert, Bruno, Valkunas, Leonas

“…Raman and electronic absorption spectra corresponding to the S0–S2 electronic transition of various carotenoid and polyene molecules are theoretically analyzed…”
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Enhancing the Viscosity‐Sensitive Range of a BODIPY Molecular Rotor by Two Orders of Magnitude by Toliautas, Stepas, Dodonova, Jelena, Žvirblis, Audrius, Čiplys, Ignas, Polita, Artūras, Devižis, Andrius, Tumkevičius, Sigitas, Šulskus, Juozas, Vyšniauskas, Aurimas

“…Molecular rotors are a class of fluorophores that enable convenient imaging of viscosity inside microscopic samples such as lipid vesicles or live cells…”
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Simulation of Ab Initio Optical Absorption Spectrum of β-Carotene with Fully Resolved S0 and S2 Vibrational Normal Modes by Jakučionis, Mantas, Gaižiu Nas, Ignas, Šulskus, Juozas, Abramavičius, Darius

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From Generation to Extraction: A Time-Resolved Investigation of Photophysical Processes in Non-fullerene Organic Solar Cells by Jasiu̅nas, Rokas, Zhang, Huotian, Yuan, Jun, Zhou, Xuehong, Qian, Deping, Zou, Yingping, Devižis, Andrius, Šulskus, Juozas, Gao, Feng, Gulbinas, Vidmantas

“…Non-fullerene organic solar cells (NFOSCs) demonstrate record efficiencies exceeding 16%. In comparison with cells with the fullerene-based acceptor, the…”
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Simulation of Ab Initio Optical Absorption Spectrum of β‑Carotene with Fully Resolved S 0 and S 2 Vibrational Normal Modes by Jakučionis, Mantas, Gaižiu̅nas, Ignas, Šulskus, Juozas, Abramavičius, Darius

“…The electronic absorption spectrum of β-carotene (β-Car) is studied using quantum chemistry and quantum dynamics simulations. Vibrational normal modes were…”
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Insight into the Structure of Photosynthetic LH2 Aggregate from Spectroscopy Simulations by Rancova, Olga, Sulskus, Juozas, Abramavicius, Darius

“…Using the electrostatic model of intermolecular interactions, we obtain the Frenkel exciton Hamiltonian parameters for the chlorophyll Q y band of a…”
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Resonance Raman Spectra of Carotenoid Molecules: Influence of Methyl Substitutions by Macernis, Mindaugas, Galzerano, Denise, Sulskus, Juozas, Kish, Elizabeth, Kim, Young-Hun, Koo, Sangho, Valkunas, Leonas, Robert, Bruno

“…We report here the resonance Raman spectra and the quantum chemical calculations of the Raman spectra for β-carotene and 13,13′-diphenyl-β-carotene. The first…”
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Solvent effect on the photo-induced proton transfer in 2-(N-methyl-α-iminoethyl)-phenol by Toliautas, Stepas, Macernis, Mindaugas, Sulskus, Juozas, Valkunas, Leonas

“…•Energy relaxation of MIEP is possible through different pathways.•Local interaction with water molecules changes energy surfaces of MIEP.•Formation of the…”
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A femtosecond stimulated Raman spectroscopic study on the oxazine ring opening dynamics of structurally-modified indolobenzoxazines by Redeckas, Kipras, Toliautas, Stepas, Steponavičiūtė, Rasa, Šačkus, Algirdas, Sulskus, Juozas, Vengris, Mikas

“…[Display omitted] •A first-time vibrational study is performed on indolobenzoxazines (IBs).•Distinctions are outlined between the ground, excited, and…”
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Electronic Spectra of Structurally Deformed Lutein by Macernis, Mindaugas, Sulskus, Juozas, Duffy, Christopher D. P, Ruban, Alexander V, Valkunas, Leonas

“…Quantum chemical calculations have been employed for the investigation of the lowest excited electronic states of lutein, with particular reference to its…”
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Quantum chemical studies of photochromic properties of benzoxazine compound by Toliautas, Stepas, Sulskus, Juozas, Valkunas, Leonas, Vengris, Mikas

“…[Display omitted] ► Photochromic indolo-benzoxazine compound is studied. ► Advanced LC–TDDFT and GMC–QDPT methods are used for excited state calculations. ►…”
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Relaxation Pathways of Excited N-(Triphenylmethyl)salicylidenimine in Solutions by Karpicz, Renata, Gulbinas, Vidmantas, Lewanowicz, Aleksandra, Macernis, Mindaugas, Sulskus, Juozas, Valkunas, Leonas

“…Excited state relaxation of N-(triphenylmethyl)-salicylidenimine (MS1) in protic and aprotic solvents has been investigated by means of absorption pump−probe…”
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GAMESS calculations in parallel environment by Svajonė Vošterienė, Juozas Šulskus

“…There is not abstract. …”
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Still Unsolved High-Performance Computing Challenges for up to Pre-Petascale Homogeneous Supercomputers by Macernis, Mindaugas, Mickus, Vaidotas, Ahonen, Janne, Diska, Laurynas, Franukevicius, Jonas, Sulskus, Juozas

“…Pre-exascale High Performance Computers (HPC) can reach more than 400 Pflop/s real perfor-mance according the HPLinpack benchmarks. For nanoscience and quantum…”
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Cover Feature: Enhancing the Viscosity‐Sensitive Range of a BODIPY Molecular Rotor by Two Orders of Magnitude (Chem. Eur. J. 44/2019) by Toliautas, Stepas, Dodonova, Jelena, Žvirblis, Audrius, Čiplys, Ignas, Polita, Artūras, Devižis, Andrius, Tumkevičius, Sigitas, Šulskus, Juozas, Vyšniauskas, Aurimas

“…The viscosity‐sensitive range of arguably the most popular fluorescent viscosity sensor (“molecular rotor”), which is based on a BODIPY moiety, has been…”
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Parallel algorithms for solving of multidimentional vibrational Shrodinger equation by Rimantas-Jonas Rakauskas, Juozas Šulskus, Svajonė Vošterienė

“…There is not abstract…”
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Investigation of PC cluster productivity in quantum mechanical molecular computations by Egidijus Pankevičius, Rimantas-Jonas Rakauskas, Juozas Šulskus, Svajonė Vošterienė

“…There is not abstract…”
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Quantum mechanical study of additivity of conformational energy in chloroalkanes by Šatkovskienė, Dalia, Jankauskas, Rytis, Pipiraitė, Pranė, Šulskus, Juozas

“…In order to prove the possibility to work out the quantum mechanically based additivity schemes for conformational energies the analytically predicted [D…”
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Simulation of ab initio optical absorption spectrum of \beta-carotene with fully resolved S_{0} and S_{2} vibrational normal modes by Jakučionis, Mantas, Gaižiūnas, Ignas, Šulskus, Juozas, Abramavičius, Darius

“…The Journal of Physical Chemistry A, 126, 2022 Electronic absorption spectrum of beta-carotene (b-Car) is studied using quantum chemistry and quantum dynamics…”
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