Works matching DE "VIBRONIC coupling"

Results: 136

Optical Spectra of Oligofurans: A Theoretical Approach to the Transition Energies, Reorganization Energies, and the Vibronic Activity.

Published in:

Molecules, 2021, v. 26, n. 23, p. 7163, doi. 10.3390/molecules26237163

By:

Filipowska, Karolina;
Pawlikowski, Marek T.;
Andrzejak, Marcin

Publication type:

Article

Quantum Chemical Study Aimed at Modeling Efficient Aza-BODIPY NIR Dyes: Molecular and Electronic Structure, Absorption, and Emission Spectra.

Published in:

Molecules, 2020, v. 25, n. 22, p. 5361, doi. 10.3390/molecules25225361

By:

Pogonin, Alexander E.;
Shagurin, Artyom Y.;
Savenkova, Maria A.;
Telegin, Felix Yu.;
Marfin, Yuriy S.;
Vashurin, Arthur S.;
Butman, Mikhail F.;
Koifman, Oscar I.;
Arena, Giuseppe

Publication type:

Article

Vibrational Dynamics of Crystalline 4-Phenylbenzaldehyde from INS Spectra and Periodic DFT Calculations.

Published in:

Molecules, 2020, v. 25, n. 6, p. 1374, doi. 10.3390/molecules25061374

By:

Nolasco, Mariela M.;
Araujo, Catarina F.;
Vaz, Pedro D.;
Amado, Ana M.;
Ribeiro-Claro, Paulo

Publication type:

Article

Excited State Frequencies of Chlorophyll f and Chlorophyll a and Evaluation of Displacement through Franck-Condon Progression Calculations.

Published in:

Molecules, 2019, v. 24, n. 7, p. 1326, doi. 10.3390/molecules24071326

By:

Zamzam, Noura;
van Thor, Jasper J.;
Fang, Chong

Publication type:

Article

Monte Carlo Wavefunction Approach to Singlet Fission Dynamics of Molecular Aggregates.

Published in:

Molecules, 2019, v. 24, n. 3, p. 541, doi. 10.3390/molecules24030541

By:

Nakano, Masayoshi;
Okada, Kenji;
Nagami, Takanori;
Tonami, Takayoshi;
Kishi, Ryohei;
Kitagawa, Yasutaka

Publication type:

Article

How and How Much Molecular Conformation Affects Electronic Circular Dichroism: The Case of 1,1-Diarylcarbinols.

Published in:

Molecules, 2018, v. 23, n. 1, p. 128, doi. 10.3390/molecules23010128

By:

Padula, Daniele;
Pescitelli, Gennaro

Publication type:

Article

Computational Investigation of the Pseudo Jahn–Teller Effect on the Structure and Chemical Properties of Perhaloethene Anions.

Published in:

Journal of Structural Chemistry, 2019, v. 60, n. 5, p. 736, doi. 10.1134/S0022476619050056

By:

Mahmoudzadeh, G.;
Ghiasi, R.;
Pasdar, H.

Publication type:

Article

Average Energies of Combining States and Purely Electronic Transition Frequencies in Vibronic Spectra.

Published in:

Journal of Applied Spectroscopy, 2018, v. 85, n. 5, p. 845, doi. 10.1007/s10812-018-0727-0

By:

Tolkachev, V. A.

Publication type:

Article

Role of Dopants on the Local Electronic Structure of Polymeric Carbon Nitride Photocatalysts.

Published in:

Small Methods, 2021, v. 5, n. 2, p. 1, doi. 10.1002/smtd.202000707

By:

Ren, Jian;
Lin, Lihua;
Lieutenant, Klaus;
Schulz, Christian;
Wong, Deniz;
Gimm, Thorren;
Bande, Annika;
Wang, Xinchen;
Petit, Tristan

Publication type:

Article

The influence of deuteration of complex organic molecules on their fluorescence quantum yield (a review).

Published in:

Optics & Spectroscopy, 2016, v. 121, n. 4, p. 567, doi. 10.1134/S0030400X16100064

By:

Ermolaev, V.

Publication type:

Article

Quantum Cellular Automata: a Short Overview of Molecular Problem.

Published in:

Acta Physica Polonica: A, 2018, v. 133, n. 3, p. 329, doi. 10.12693/APhysPolA.133.329

By:

TSUKERBLAT, B.;
PALII, A.;
CLEMENTE-JUAN, J. M.;
SUAUD, N.;
CORONADO, E.

Publication type:

Article

Assignment of the Q-Bands of the Chlorophylls: Coherence Loss via Qx - Qy Mixing.

Published in:

Scientific Reports, 2013, p. 1, doi. 10.1038/srep02761

By:

Reimers, Jeffrey R.;
Zheng-Li Cai;
Kobayashi, Rika;
Rätsep, Margus;
Freiberg, Arvi;
Krausz, Elmars

Publication type:

Article

Cyclohexane Vibronic States: A Combined VUV Spectroscopy and Theoretical Study.

Published in:

Molecules, 2025, v. 30, n. 7, p. 1493, doi. 10.3390/molecules30071493

By:

Bandeira, Edvaldo;
Barbosa, Alessandra S.;
Jones, Nykola C.;
Hoffmann, Søren V.;
Bettega, Márcio H. F.;
Limão-Vieira, Paulo

Publication type:

Article

Peri-Substituted Acyl Pyrrolyl Naphthalenes: Synthesis, Reactions and Photophysical Properties.

Published in:

Molecules, 2025, v. 30, n. 7, p. 1429, doi. 10.3390/molecules30071429

By:

Zhao, Junkai;
Pike, Robert;
Abelt, Christopher

Publication type:

Article

Chiroptical Spectroscopy, Theoretical Calculations, and Symmetry of a Chiral Transition Metal Complex with Low-Lying Electronic States.

Published in:

Molecules, 2025, v. 30, n. 4, p. 804, doi. 10.3390/molecules30040804

By:

Alshalalfeh, Mutasem;
Xu, Yunjie

Publication type:

Article

Short-Range Charge Transfer in DNA Base Triplets: Real-Time Tracking of Coherent Fluctuation Electron Transfer.

Published in:

Molecules, 2023, v. 28, n. 19, p. 6802, doi. 10.3390/molecules28196802

By:

Zhu, Lixia;
Li, Qi;
Wan, Yongfeng;
Guo, Meilin;
Yan, Lu;
Yin, Hang;
Shi, Ying

Publication type:

Article

Theoretical–Computational Modeling of CD Spectra of Aqueous Monosaccharides by Means of Molecular Dynamics Simulations and Perturbed Matrix Method.

Published in:

Molecules, 2023, v. 28, n. 8, p. 3591, doi. 10.3390/molecules28083591

By:

Aschi, Massimiliano;
Palombi, Laura;
Amadei, Andrea

Publication type:

Article

Photodynamics of the Molecular Ruby [Cr(ddpd) 2 ] 3+.

Published in:

Molecules, 2023, v. 28, n. 4, p. 1668, doi. 10.3390/molecules28041668

By:

Zobel, J. Patrick;
Radatz, Hanna;
González, Leticia

Publication type:

Article

Finite‐time synchronization of network systems with linear and nonlinear couplings via quantized intermittent‐adaptive control.

Published in:

IET Control Theory & Applications (Wiley-Blackwell), 2023, v. 17, n. 8, p. 1031, doi. 10.1049/cth2.12439

By:

Yan, Jie;
Zhang, Wanli;
Feng, Ji

Publication type:

Article

Thermodynamic Fluorescence Behavior of a Fluorenone Derivative through Solvent‐ and Temperature‐Controlled Hydrogen Bonding.

Published in:

ChemPhotoChem, 2025, v. 9, n. 2, p. 1, doi. 10.1002/cptc.202400314

By:

Lee, Jineun;
Sakaguchi, Toshikazu;
Kwak, Giseop

Publication type:

Article

Improving Photophysical Properties of Deazaflavin Derivatives by Acrylaldehyde Bridging: A Theoretical Investigation.

Published in:

ChemPhotoChem, 2024, v. 8, n. 11, p. 1, doi. 10.1002/cptc.202400053

By:

Guo, Huimin;
Liu, Siyu;
Liu, Xin;
Zhao, Jianzhang

Publication type:

Article

Strategies to Enhance the Rate of Proton‐Coupled Electron Transfer Reactions in Dye‐Water Oxidation Catalyst Complexes.

Published in:

ChemPhotoChem, 2023, v. 7, n. 3, p. 1, doi. 10.1002/cptc.202200274

By:

de Haas, Titus;
van Overeem, Hannah;
de Groot, Huub J. M.;
Buda, Francesco

Publication type:

Article

Fine‐Tuning the Photophysics of Donor‐Acceptor (D‐A3) Thermally Activated Delayed Fluorescence Emitters Using Isomerisation.

Published in:

ChemPhotoChem, 2023, v. 7, n. 2, p. 1, doi. 10.1002/cptc.202200248

By:

L. dos Santos, Paloma;
de Sa Pereira, Daniel;
Eng, Julien;
Ward, Jonathan S.;
Bryce, Martin R.;
Penfold, Thomas J.;
Monkman, Andrew P.

Publication type:

Article

Surface Hopping Nested Instances Training Set for Excited-state Learning.

Published in:

Scientific Data, 2025, v. 12, n. 1, p. 1, doi. 10.1038/s41597-025-05443-5

By:

Curth, Robin;
Röhrkasten, Theodor E.;
Müller, Carolin;
Westermayr, Julia

Publication type:

Article

Unraveling Electronic and Vibrational Coherences Following a Charge Transfer Process in a Photosystem II Reaction Center.

Published in:

Photonics, 2024, v. 11, n. 6, p. 519, doi. 10.3390/photonics11060519

By:

Zhou, Junhua;
Zhang, Xuanchao;
Tiwari, Vandana;
Mei, Chao;
Jha, Ajay;
Zhang, Pan-Pan;
Duan, Hong-Guang

Publication type:

Article

Mechanistic connotations of restriction of intramolecular motions (RIM).

Published in:

National Science Review, 2021, v. 8, n. 6, p. 1, doi. 10.1093/nsr/nwaa260

By:

Tu, Yujie;
Zhao, Zheng;
Lam, Jacky W Y;
Tang, Ben Zhong

Publication type:

Article

Interface Engineering of CoFe-LDH Modified Ti: α-Fe 2 O 3 Photoanode for Enhanced Photoelectrochemical Water Oxidation.

Published in:

Nanomaterials (2079-4991), 2023, v. 13, n. 18, p. 2579, doi. 10.3390/nano13182579

By:

Chang, Yue;
Han, Minmin;
Ding, Yehui;
Wei, Huiyun;
Zhang, Dawei;
Luo, Hong;
Li, Xiaogang;
Yan, Xiongbo

Publication type:

Article

The Theory of Surface-Enhanced Raman Spectroscopy on Organic Semiconductors: Graphene.

Published in:

Nanomaterials (2079-4991), 2022, v. 12, n. 16, p. 2737, doi. 10.3390/nano12162737

By:

Lombardi, John R.

Publication type:

Article

Ultra-photostable small-molecule dyes facilitate near-infrared biophotonics.

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-46853-0

By:

Yan, Kui;
Hu, Zhubin;
Yu, Peng;
He, Zuyang;
Chen, Ying;
Chen, Jiajian;
Sun, Haitao;
Wang, Shangfeng;
Zhang, Fan

Publication type:

Article

Resonating holes vs molecular spin-orbit coupled states in group-5 lacunar spinels.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-40811-y

By:

Petersen, Thorben;
Bhattacharyya, Pritam;
Rößler, Ulrich K.;
Hozoi, Liviu

Publication type:

Article

Modeling and Finite-Horizon MPC for a Boiler-Turbine System Using Minimal Realization State-Space Model.

Published in:

Energies (19961073), 2022, v. 15, n. 21, p. 7935, doi. 10.3390/en15217935

By:

Wang, Jun;
Ding, Baocang;
Wang, Ping

Publication type:

Article

Boson sampling for molecular vibronic spectra.

Published in:

Nature Photonics, 2015, v. 9, n. 9, p. 615, doi. 10.1038/nphoton.2015.153

By:

Huh, Joonsuk;
Guerreschi, Gian Giacomo;
Peropadre, Borja;
McClean, Jarrod R.;
Aspuru-Guzik, Alán

Publication type:

Article

Size-dependent optical properties of [6]-, [8]- and [10]Cycloparaphenylene dications: the role of degenerate states.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03106-z

By:

Kakarlamudi, Akhil Chakravarthy;
Nag, Probal;
Vennapusa, Sivaranjana Reddy

Publication type:

Article

Vibronic absorption spectrum and electronic properties of azure C in aqueous solution: TD-DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 8, p. 1, doi. 10.1007/s00214-021-02808-y

By:

Kostjukova, Lyudmila O.;
Leontieva, Svetlana V.;
Kostjukov, Victor V.

Publication type:

Article

The nature of the chemical bond in NO3, neutral and anion.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2563-6

By:

Kalemos, Apostolos

Publication type:

Article

Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO)3(Dmp)(His124)(Trp122)]+ in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2555-6

By:

Mai, Sebastian;
Menger, Maximilian F. S. J.;
Marazzi, Marco;
Stolba, Dario L.;
Monari, Antonio;
González, Leticia

Publication type:

Article

Ultrafast dynamics of electronically excited diborane radical cation.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 4, p. 1, doi. 10.1007/s00214-015-1632-8

By:

Reddy, V. Sivaranjana;
Reddy, Samala Nagaprasad;
Mahapatra, S.

Publication type:

Article

Theoretical Study of Excited-State Dynamics of Hypercoordinated Carbon Molecule.

Published in:

Chemistry (2624-8549), 2023, v. 5, n. 1, p. 269, doi. 10.3390/chemistry5010021

By:

Nag, Probal;
Vennapusa, Sivaranjana Reddy

Publication type:

Article

Excitonic and Vibronic Spectra in 2D Molecular Quadratic Lattice.

Published in:

Bulgarian Journal of Physics, 2013, v. 40, n. 2, p. 165

By:

Lalov, I. J.;
Zhelyazkov, I.

Publication type:

Article

Resonant X-ray photo-oxidation of light-harvesting iron (II/III) N-heterocyclic carbene complexes.

Published in:

Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-01509-7

By:

Temperton, Robert H.;
Guo, Meiyuan;
D'Acunto, Giulio;
Johansson, Niclas;
Rosemann, Nils W.;
Prakash, Om;
Wärnmark, Kenneth;
Schnadt, Joachim;
Uhlig, Jens;
Persson, Petter

Publication type:

Article

Non-adiabatic coupling as a frictional force in the formation of H3+: a model dynamical study.

Published in:

European Physical Journal D (EPJ D), 2020, v. 74, n. 12, p. 1, doi. 10.1140/epjd/e2020-10152-2

By:

Ravi, Satyam;
Mukherjee, Soumya;
Mukherjee, Bijit;
Adhikari, Satrajit;
Sathyamurthy, Narayanasami;
Baer, Michael

Publication type:

Article

Isobutyl acetate: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations.

Published in:

European Physical Journal D (EPJ D), 2017, v. 71, n. 5, p. 1, doi. 10.1140/epjd/e2017-80071-4

By:

Śmiałek, Malgorzata;
Łabuda, Marta;
Hubin-Franskin, Marie-Jeanne;
Delwiche, Jacques;
Hoffmann, Søren;
Jones, Nykola;
Mason, Nigel;
Limão-Vieira, Paulo

Publication type:

Article

Elucidating the origins of multimode vibrational coherences of polyatomic molecules induced by intense laser fields.

Published in:

Nature Communications, 2017, v. 8, n. 1, p. 1, doi. 10.1038/s41467-017-00848-2

By:

Zhengrong Wei;
Jialin Li;
Lin Wang;
Soo Teck See;
Hyunpong Jhon, Mark;
Yingfeng Zhang;
Fan Shi;
Minghui Yang;
Zhi-Heng Loh

Publication type:

Article

Quodon Current in Tungsten and Consequences for Tokamak Fusion Reactors.

Published in:

Physica Status Solidi - Rapid Research Letters, 2024, v. 18, n. 2, p. 1, doi. 10.1002/pssr.202300297

By:

Russell, Francis Michael;
Archilla, Juan F. R.;
Mas, José L.

Publication type:

Article

On the mechanism of vibrational control of light-induced charge transfer in donor-bridge-acceptor assemblies.

Published in:

Nature Chemistry, 2015, v. 7, n. 9, p. 689, doi. 10.1038/nchem.2327

By:

Delor, Milan;
Keane, Theo;
Scattergood, Paul A.;
Sazanovich, Igor V.;
Greetham, Gregory M.;
Towrie, Michael;
Meijer, Anthony J. H. M.;
Weinstein, Julia A.

Publication type:

Article

Two-dimensional spectroscopy of a molecular dimer unveils the effects of vibronic coupling on exciton coherences.

Published in:

Nature Chemistry, 2014, v. 6, n. 3, p. 196, doi. 10.1038/nchem.1834

By:

Halpin, Alexei;
Johnson, Philip J. M.;
Tempelaar, Roel;
Murphy, R. Scott;
Knoester, Jasper;
Jansen, Thomas L. C.;
Miller, R. J. Dwayne

Publication type:

Article

Nonlinear optical responses of molecular systems with vibronic coupling in fluctuating environments.

Published in:

Journal of Nonlinear Optical Physics & Materials, 2022, v. 31, n. 1, p. 1, doi. 10.1142/S0218863521500119

By:

Paz, Jose Luis;
Loroño, Marcos;
González-Paz, Lenin A.;
Marquez, Edgar;
Vera-Villalobos, Joan;
Mora, José R.;
Alvarado, Ysaias J.

Publication type:

Article

Signatures of Strong Vibronic Coupling Mediating Coherent Charge Transfer in Two-Dimensional Electronic Spectroscopy.

Published in:

Zeitschrift für Physikalische Chemie, 2019, v. 233, n. 7, p. 1, doi. 10.1515/zna-2019-0150

By:

De Sio, Antonietta;
Xuan Trung Nguyen;
Lienau, Christoph

Publication type:

Article

Theoretical Study of Photo-Luminescence Emission Using the Line Shape Function for Semiconductor Quantum Dots.

Published in:

Journal of Nano- & Electronic Physics, 2021, v. 13, n. 1, p. 01024-1, doi. 10.21272/jnep.13(1).01024

By:

Hari Krishna, P.;
Jagwani, Devaanshi;
Ramrakhiani, Meera

Publication type:

Article

125Te and 57Fe nuclear resonance vibrational spectroscopic characterization of intermediate spin state mixed-valent dimers.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-62118-w

By:

Radović, Aleksa;
Henthorn, Justin T.;
Wang, Hongxin;
Prajapat, Deepak;
Sergeev, Ilya;
Nagasawa, Nobumoto;
Yoda, Yoshitaka;
Cramer, Stephen P.;
Cutsail III, George E.

Publication type:

Article