Substituent effects on the nonadiabatic dynamics of ethylene: π-donors and π-acceptors (Unknown)
- New search for: MacDonell, Ryan J.
- New search for: Schuurman, Michael S.
- New search for: MacDonell, Ryan J.
- New search for: Schuurman, Michael S.
In:
Chemical physics
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515
;
360-368
;
2018
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ISSN:
- Article (Journal) / Print
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Title:Substituent effects on the nonadiabatic dynamics of ethylene: π-donors and π-acceptors
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Contributors:MacDonell, Ryan J. ( author ) / Schuurman, Michael S. ( author )
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Published in:Chemical physics ; 515 ; 360-368
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Publisher:
- New search for: Elsevier Science B.V., Amsterdam.
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Publication date:2018-01-01
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Size:9 pages
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:Unknown
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Source:
© Metadata Copyright the British Library Board and other contributors. All rights reserved.
Table of contents – Volume 515
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Ultrafast photoinduced processes in polyatomic molecules: Electronic structure, dynamics and spectroscopyGelin, Maxim F. / Matsika, Spiridoula / Sobolewski, Andrzej L. / Tanimura, Yoshitaka et al. | 2018
- 3
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Dynamical consequences of time-reversal symmetry for systems with odd number of electrons: Conical intersections, semiclassical dynamics, and topologyWang, Ruixi / Chernyak, Vladimir Y. et al. | 2018
- 21
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Signature of the geometric phase in the wave packet dynamics on hypersurfacesDuan, Hong-Guang / Qi, Da-Long / Sun, Zhen-Rong / Miller, R.J. Dwayne / Thorwart, Michael et al. | 2018
- 28
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Exploring vibrational ladder climbing in vibronic coupling models: Toward experimental observation of a geometric phase signature of a conical intersectionDaoud, Hazem / Joubert-Doriol, Loic / Izmaylov, Artur F. / Dwayne Miller, R.J. et al. | 2018
- 36
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General formalism of vibronic Hamiltonians for tetrahedral and octahedral systems: Problems that involve A-type states and a-type vibrationsLang, Robert A. / Japahuge, Achini / Zeng, Tao et al. | 2018
- 46
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Floquet Hamiltonian for incorporating electronic excitation by a laser pulse into simulations of non-adiabatic dynamicsMakhov, Dmitry V. / Shalashilin, Dmitrii V. et al. | 2018
- 46
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Floque Hamiltonian for incorporating electronic excitation by a laser pulse into simulations of non-adiabatic dynamicsMakhov, Dmitry V. / Shalashilin, Dmitrii V. et al. | 2018
- 52
-
Nuclear wavepackets along quantum paths in nonadiabatic electron wavepacket dynamicsTakatsuka, Kazuo et al. | 2018
- 60
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Entanglement of the molecular photodissociation products at avoided crossings and conical intersectionsGrebenshchikov, Sergy Yu. / Picconi, David et al. | 2018
- 71
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Non-adiabatic transitions near accidental degeneracy 3Σ+=1Π in linear triatomic systemsOsherov, V.I. / Osherov, M.V. / Poluyanov, L.V. et al. | 2018
- 77
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Conical intersections involving the lowest 1πσ∗ state in aniline: Role of the NH2 groupRay, Jyotirmoy / Ramesh, Sai G. et al. | 2018
- 88
-
The effect of large autoionization decay rates (resonance widths) on cold molecular cross-sections and the reflection phenomenonBen-Asher, Anael / Narevicius, Edvardas / Moiseyev, Nimrod et al. | 2018
- 94
-
Dissipaton dynamics theory versus quantum master equationsWang, Yao / Pan, Zhi Jun / Zhang, Hou-Dao / Yan, Yi Jing et al. | 2018
- 102
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Stochastically correlated versus uncorrelated quantum-state diffusion dynamics in different electronic states: third-order polarizations and two-dimensional vibronic spectraWehner, Johannes / Engel, Volker et al. | 2018
- 108
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Dynamics of the spin-boson model: A comparison of the multiple Davydov D1, D1.5, D2 AnsätzeChen, Lipeng / Gelin, Maxim / Zhao, Yang et al. | 2018
- 119
-
Pulse-shape effects in fifth-order multidimensional optical spectroscopyDo, Thanh Nhut / Chen, Lipeng / Belyaev, Andrey K. / Tan, Howe-Siang / Gelin, Maxim F. et al. | 2018
- 129
-
Treatment of Herzberg-Teller and non-Condon effects in optical spectra with Hierarchical Equations of MotionSeibt, Joachim / Mančal, Tomáš et al. | 2018
- 141
-
Environmental effects on the dynamics in the light-harvesting complexes LH2 and LH3 based on molecular simulationsMallus, Maria Ilaria / Shakya, Yashoj / Prajapati, Jigneshkumar Dahyabhai / Kleinekathöfer, Ulrich et al. | 2018
- 152
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On-the-fly ab initio three thawed Gaussians approximation: A semiclassical approach to Herzberg-Teller spectraBegušić, Tomislav / Patoz, Aurélien / Šulc, Miroslav / Vaníček, Jiří et al. | 2018
- 164
-
Quantum dynamics of multi-dimensional rhodopsin photoisomerization models: Approximate versus accurate treatment of the secondary modesSala, Matthieu / Egorova, Dassia et al. | 2018
- 177
-
Adjacent keto and enol groups in photochemistry of a cyclic molecule: Products, mechanisms and dynamicsShemesh, Dorit / Salomon, Ronnie / Kim, Stephanie Hyejin / Tyndall, Geoffrey S. / Nizkorodov, Sergey A. / Gerber, R. Benny et al. | 2018
- 187
-
Charge migration kinetics at a nanoscale ZnO/molecule interface structure: A stochastic Schrödinger equation approachPlehn, Thomas / May, Volkhard et al. | 2018
- 193
-
Vibrational damping effects on electronic energy relaxation in molecular aggregatesJakučionis, Mantas / Chorošajev, Vladimir / Abramavičius, Darius et al. | 2018
- 203
-
Phase-space wavepacket dynamics of internal conversion via conical intersection: Multi-state quantum Fokker-Planck equation approachIkeda, Tatsushi / Tanimura, Yoshitaka et al. | 2018
- 214
-
The effect of laser pulse bandwidth on the measurement of the frequency fluctuation correlation functions in 2D electronic spectroscopyNowakowski, Paweł J. / Khyasudeen, M. Faisal / Tan, Howe-Siang et al. | 2018
- 221
-
Ab initio photodynamics of model EUV photoresistsChalabala, Jan / Dvořák, Ondřej / Slavíček, Petr et al. | 2018
- 231
-
Herman-Kluk propagator is free from zero-point energy leakageBuchholz, Max / Fallacara, Erika / Gottwald, Fabian / Ceotto, Michele / Grossmann, Frank / Ivanov, Sergei D. et al. | 2018
- 236
-
Theoretical study of charge-transfer processes at finite temperature using a novel thermal Schrödinger equationBorrelli, Raffaele et al. | 2018
- 242
-
Simulations of absorption and fluorescence lineshapes using the reaction coordinate methodRybakovas, Edvardas / Gelzinis, Andrius / Valkunas, Leonas et al. | 2018
- 252
-
Tangent space formulation of the Multi-Configuration Time-Dependent Hartree equations of motion: The projector–splitting algorithm revisitedBonfanti, Matteo / Burghardt, Irene et al. | 2018
- 262
-
Energy flow in the Photosystem I supercomplex: Comparison of approximative theories with DM-HEOMKramer, Tobias / Noack, Matthias / Reimers, Jeffrey R. / Reinefeld, Alexander / Rodríguez, Mirta / Yin, Shiwei et al. | 2018
- 272
-
Applications of neural networks to the simulation of dynamics of open quantum systemsBandyopadhyay, Sayantan / Huang, Zhongkai / Sun, Kewei / Zhao, Yang et al. | 2018
- 279
-
Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approachManthe, Uwe et al. | 2018
- 287
-
Attractive Bose-Einstein condensates in anharmonic traps: Accurate numerical treatment and the intriguing physics of the varianceAlon, Ofir E. / Cederbaum, Lorenz S. et al. | 2018
- 299
-
An efficient pseudo-spectral method for the description of atomic electronic wave functions – Application to the hydrogen atom in a uniform magnetic fieldWoywod, Clemens / Roy, Susmita / Maiti, Kiran Sankar / Ruud, Kenneth et al. | 2018
- 315
-
Achieving ultrafast topologically-protected vibrational energy transfer in a dimer chainHsieh, Chang-Yu / Carpio-Martinez, Pablo / Hanna, Gabriel et al. | 2018
- 323
-
The Zero Point Position in Morse's potential and accurate prediction of thermal expansion in metalsBenassi, Enrico et al. | 2018
- 336
-
Redundant coordinates in quantum mechanicsToombs, Eric / Carrington, Tucker et al. | 2018
- 342
-
Strategy for creating rational fraction fits to stabilization graph data on metastable electronic statesGasperich, K. / Jordan, K.D. / Simons, J. et al. | 2018
- 350
-
A beyond Born-Oppenheimer treatment of five state molecular system NO3 and the photodetachment spectra of its anionMukherjee, Bijit / Mukherjee, Saikat / Sardar, Subhankar / Shamasundar, K.R. / Adhikari, Satrajit et al. | 2018
- 360
-
Substituent effects on the nonadiabatic dynamics of ethylene: π-donors and π-acceptorsMacDonell, Ryan J. / Schuurman, Michael S. et al. | 2018
- 369
-
Inelastic processes in low-energy iron-hydrogen collisionsYakovleva, S.A. / Belyaev, A.K. / Kraemer, W.P. et al. | 2018
- 375
-
Symmetry-induced kinetic isotope effects in the dissociation dynamics of CHCl3+ and CHCl4−Petersen, Allan Christian / Sølling, Theis I. / Waters, Max D.J. et al. | 2018
- 381
-
Laser spectroscopic study on sinapic acid and its hydrated complex in a cold gas phase molecular beamKenjo, Seiya / Iida, Yuji / Chaki, Nobumasa / Kinoshita, Shin-nosuke / Inokuchi, Yoshiya / Yamazaki, Kaoru / Ebata, Takayuki et al. | 2018
- 387
-
Non-adiabatic quantum reactive scattering calculations for the ultracold hydrogen exchange reaction: H + H2(v=4-8, j=0) → H + H2(v′, j′)Kendrick, Brian K. et al. | 2018
- 400
-
Effect of vibrational pre-excitation on sub-femtosecond structural evolution of water cation in 2A1 stateJayachander Rao, B. / Cho, Minhaeng et al. | 2018
- 411
-
The quest for the carbene bent-pentadiynylidene isomer of C5H2Thimmakondu, Venkatesan S. / Karton, Amir et al. | 2018
- 418
-
Importance of the lowest-lying Π electronic state in the photodissociation dynamics of LiFTóth, Attila / Badankó, Péter / Halász, Gábor J. / Vibók, Ágnes / Csehi, András et al. | 2018
- 427
-
State-to-state quantum dynamics of the H + LiF → Li + HF reaction on an accurate ab initio potential energy surfaceXie, Changjian / Liu, Xinguo / Guo, Hua et al. | 2018
- 434
-
The origin of fluorescence in DNA thio-analoguesKarsili, Tolga N.V. / Thodika, Mushir / Nguyen, Linh / Matsika, Spiridoula et al. | 2018
- 441
-
Ultrafast electronic deactivation of UV-excited adenine and its ribo- and deoxyribonucleosides and -nucleotides: A comparative studyStange, Uta C. / Temps, Friedrich et al. | 2018
- 452
-
Multistate coupled quantum dynamics of photoexcited cytosine in gas-phase: Nonadiabatic absorption spectrum and ultrafast internal conversionsLiu, Yanli / Martínez-Fernández, Lara / Cerezo, Javier / Prampolini, Giacomo / Improta, Roberto / Santoro, Fabrizio et al. | 2018
- 464
-
The role of 1πσ∗ states in the formation of adenine radical-cations in DNA duplexesKarsili, Tolga N.V. / Marchetti, Barbara / Ashfold, Michael N.R. et al. | 2018
- 472
-
The effect of hydrogen bonding on the nonadiabatic dynamics of a thymine-water clusterLischka, Hans / Barbatti, Mario / Siddique, Farhan / Das, Anita / Aquino, Adelia J.A. et al. | 2018
- 480
-
Resolving the excited state relaxation dynamics of guanosine monomers and hydrogen-bonded homodimers in chloroform solutionIngle, Rebecca A. / Roberts, Gareth M. / Röttger, Katharina / Marroux, Hugo J.B. / Sönnichsen, Frank D. / Yang, Ming / Szyc, Łukasz / Harabuchi, Yu / Maeda, Satoshi / Temps, Friedrich et al. | 2018
- 493
-
Solvent effect on the energetics of proton coupled electron transfer in guanine-cytosine pair in chloroform by mixed explicit and implicit solvation modelsMartinez-Fernandez, Lara / Prampolini, Giacomo / Cerezo, Javier / Liu, Yanli / Santoro, Fabrizio / Improta, Roberto et al. | 2018
- 502
-
Solvation effects alter the photochemistry of 2-thiocytosineJanicki, Mikołaj J. / Szabla, Rafał / Šponer, Jiří / Góra, Robert W. et al. | 2018
- 509
-
Ultrafast N–H vibrational dynamics of hydrogen-bonded cyclic amide reveal by 2DIR spectroscopyMaiti, Kiran Sankar et al. | 2018
- 513
-
Electronic structure and photoelectron spectroscopy of manganese dihalides from quantum chemical methods and Dyson orbitalsRoy Chowdhury, Sabyasachi / Manna, Soumitra / Mishra, Sabyashachi et al. | 2018
- 521
-
Nonadiabatic dynamics simulations of photoexcited urocanic acidTuna, Deniz / Spörkel, Lasse / Barbatti, Mario / Thiel, Walter et al. | 2018
- 535
-
Evidence for competing proton-transfer and hydrogen-transfer reactions in the S1 state of indigoHaggmark, Michael R. / Gate, Gregory / Boldissar, Samuel / Berenbeim, Jacob / Sobolewski, Andrzej L. / de Vries, Mattanjah S. et al. | 2018
- 543
-
Excited states dissociation dynamics of indole-x-carboxaldehyde (x = 4, 5, 6, 7): Theoretical and experimental studyDyakov, Yuri A. / Ho, Yu-Chieh / Hsu, Wen-Hsin / Ni, Chi-Kung et al. | 2018
- 550
-
Photoinduced hydrogen-transfer reactions in pyridine-water clusters: Insights from excited-state electronic-structure calculationsPang, Xiaojuan / Ehrmaier, Johannes / Wu, Xiuxiu / Jiang, Chenwei / Xie, Weiwei / Sobolewski, Andrzej L. / Domcke, Wolfgang et al. | 2018
- 557
-
Effective quenching and excited-state relaxation of a Cu(I) photosensitizer addressed by time-resolved spectroscopy and TDDFT calculationsFriedrich, Aleksej / Bokareva, Olga S. / Luo, Shu-Ping / Junge, Henrik / Beller, Matthias / Kühn, Oliver / Lochbrunner, Stefan et al. | 2018
- 564
-
On-the-fly molecular dynamics study of the excited-state branching reaction of α-methyl-cis-stilbeneTsutsumi, Takuro / Harabuchi, Yu / Yamamoto, Rina / Maeda, Satoshi / Taketsugu, Tetsuya et al. | 2018
- 572
-
Intersystem crossing dynamics in singly substituted thiouracil studied by time-resolved photoelectron spectroscopy: Micro-environmental effects due to sulfur positionMohamadzade, Abed / Bai, Shuming / Barbatti, Mario / Ullrich, Susanne et al. | 2018
- 580
-
Electron-proton transfer mechanism of excited-state hydrogen transfer in phenol−(NH3)n (n = 5) studied by delayed ionization detected femtosecond time-resolved NIR spectroscopyMiyazaki, Mitsuhiko / Washio, Nozomi / Fujii, Masaaki et al. | 2018
- 586
-
Ultrafast relaxation from 1La to 1Lb in pyrene: a theoretical studyRoos, Matthias K. / Reiter, Sebastian / de Vivie-Riedle, Regina et al. | 2018
- 596
-
Substituent position effects on sunscreen photodynamics: A closer look at methyl anthranilateRodrigues, Natércia d.N. / Cole-Filipiak, Neil C. / Turner, Matt A.P. / Krokidi, Konstantina / Thornton, Georgia L. / Richings, Gareth W. / Hine, Nicholas D.M. / Stavros, Vasilios G. et al. | 2018
- 603
-
The role of the charge-transfer states in the ultrafast excitonic dynamics of the DTDCTB dimers embedded in a crystal environmentJiang, Shengshi / Xie, Yu / Lan, Zhenggang et al. | 2018
- 614
-
Photoisomerization of hemithioindigo compounds: Combining solvent- and substituent- effects into an advanced reaction modelGraupner, Franziska F. / Herzog, Teja T. / Rott, Florian / Oesterling, Sven / de Vivie-Riedle, Regina / Cordes, Thorben / Zinth, Wolfgang et al. | 2018
- 622
-
Comparative study of the photodynamics of malonaldehyde and acetylacetoneSapunar, Marin / Ayari, Tarek / Došlić, Nađa et al. | 2018
- 628
-
Theoretical study of intramolecular singlet fission in xanthene-bonded pentacene dimersReddy, S. Rajagopala / Coto, Pedro B. / Thoss, Michael et al. | 2018
- 635
-
Testing new chromophores for singlet fission: A computational protocol applied to 2, 3-diamino-1, 4-benzoquinoneAccomasso, Davide / Granucci, Giovanni / Havenith, Remco W.A. / Persico, Maurizio et al. | 2018
- 643
-
Linear absorption spectra of solvated thiouracils resolved at the hybrid RASPT2/MM levelNenov, Artur / Conti, Irene / Borrego-Varillas, Rocio / Cerullo, Giulio / Garavelli, Marco et al. | 2018
- 654
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An ab initio quantum dynamical analysis of the vibronic structure of the X2Bg photoelectron spectral band of s-trans-1, 3-butadieneNikoobakht, Behnam / Dreuw, Andreas / Köppel, Horst et al. | 2018
- 663
-
Experimental and theoretical study of the excited-state tautomerism of 6-azauracil in water surroundingsYankov, Evelin P. / Bakalska, Rumyana I. / Horkel, Ernst / Svatunek, Dennis / Delchev, Vassil B. et al. | 2018
- 672
-
Excited state photodissociation dynamics of 2-, 3-, 4-hydroxyacetophenone: Theoretical studyDyakov, Yuri A. / Toliautas, Stepas / Trakhtenberg, Leonid I. / Valkunas, Leonas et al. | 2018
- 679
-
Photodetachment spectroscopy of carbon doped anionic boron cluster, CB9-: A theoretical studySarkar, Rudraditya / Baishya, Daradi / Mahapatra, S. et al. | 2018
- 692
-
ONIOM studies on thermally activated delayed fluorescence of copper(I) dimers in crystalGao, Yuan-Jun / Wang, Zi-Rui / Chen, Wen-Kai / Fang, Wei-Hai / Cui, Ganglong et al. | 2018
- 704
-
Ultrafast nonradiative transition pathways in photo-excited pyrazine: Ab initio analysis of time-resolved vacuum ultraviolet photoelectron spectrumMignolet, Benoît / Kanno, Manabu / Shimakura, Noriyuki / Koseki, Shiro / Remacle, Françoise / Kono, Hirohiko / Fujimura, Yuichi et al. | 2018
- 710
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The π-conjugation length determines the fluorescence quenching mechanism of aromatic aldehydes in waterFletcher, Katharyn / Krämer, Maximilian / Bunz, Uwe H.F. / Dreuw, Andreas et al. | 2018
- 719
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Vibronic coupling model to calculate the photoelectron spectrum of phenolTaylor, M.P. / Worth, G.A. et al. | 2018
- 728
-
Vibrationally resolved absorption and fluorescence spectra of perylene and N-substituted derivatives from autocorrelation function approachesXiong, Tao / Włodarczyk, Radosław / Saalfrank, Peter et al. | 2018
- 737
-
Improved potential energy surfaces of thioanisole and the effect of upper surface variations on the product distribution upon photodissociationShu, Yinan / Truhlar, Donald G. et al. | 2018
- 744
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The excited-state structure and photophysics of isolated acenaphthyleneFlock, Marco / Herbert, Max-Philipp / Fischer, Ingo et al. | 2018
- 750
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Solvent mediated catalysis and proton-shuttling in the formation of 3-methylphthalide from a ketene intermediateWeingart, O. / Reschke, B. / Marian, C.M. et al. | 2018
- 757
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The Ag+ state falls below 3Ag- at carotenoid-relevant conjugation lengthsTaffet, Elliot J. / Scholes, Gregory D. et al. | 2018
- 768
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Concerted-asynchronous reaction path of the excited-state double proton transfer in the 7-azaindole homodimer and 6H-indolo[2, 3-b]quinoline/7-azaindole heterodimerYamazaki, Shohei et al. | 2018
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Editorial Board| 2018
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Graphical abstract TOC| 2018