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Jun Ren, Efthimios Kaxiras & Sheng Meng. (2010) Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field. Molecular Physics 108:14, pages 1829-1844.
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Yuhui 玉慧 Song 宋, Yirui 一瑞 Lu 芦, Axin 阿鑫 Guo 郭, Yifei 逸飞 Cao 曹, Jinping 金萍 Li 李, Zhengkun 正坤 Fu 付, Lei 蕾 Yan 严 & Zhenglong 正龙 Zhang 张. (2024)
Microscopic mechanism of plasmon-mediated photocatalytic H
2
splitting on Ag–Au alloy chain
. Chinese Physics B 33:3, pages 033101.
Crossref
Crossref
Karwan A. Omar, Feven A. Korsaye, Rika Tandiana, Damien Tolu, Jean Deviers, Xiaojing Wu, Angela Parise, Aurelio Alvarez-Ibarra, Felix Moncada, Jesus Nain Pedroza-Montero, Daniel Mejía-Rodriguez, Nguyen-Thi Van-Oanh, Fabien Cailliez, Carine Clavaguéra, Karim Hasnaoui & Aurélien de la Lande. (2023) Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches. The European Physical Journal Special Topics 232:13, pages 2167-2193.
Crossref
Crossref
Arseny Kovyrshin, Mårten Skogh, Anders Broo, Stefano Mensa, Emre Sahin, Jason Crain & Ivano Tavernelli. (2023) A quantum computing implementation of nuclearelectronic orbital (NEO) theory: Toward an exact pre-Born–Oppenheimer formulation of molecular quantum systems. The Journal of Chemical Physics 158:21.
Crossref
Crossref
Muhammad Suhaib Qudus, Mingfu Tian, Summan Sirajuddin, Siyu Liu, Uzair Afaq, Muneeba Wali, Jinbiao Liu, Pan Pan, Zhen Luo, Qiwei Zhang, Ge Yang, Pin Wan, Yongkui Li & Jianguo Wu. (2023) The roles of critical pro‐inflammatory cytokines in the drive of cytokine storm during SARS‐CoV‐2 infection. Journal of Medical Virology 95:4.
Crossref
Crossref
Fulvio Perrella, Xiaosong Li, Alessio Petrone & Nadia Rega. (2022) Nature of the Ultrafast Interligands Electron Transfers in Dye-Sensitized Solar Cells. JACS Au 3:1, pages 70-79.
Crossref
Crossref
Irmgard Frank. (2022) Classical Nuclear Motion: Comparison to Approaches with Quantum Mechanical Nuclear Motion. Hydrogen 4:1, pages 11-21.
Crossref
Crossref
Shu-Shan Zhou, Wen-Di Lan, Ji-Gen Chen, Jun Wang, Fu-Ming Guo & Yu-Jun Yang. (2022) High-order harmonic generation of 1-nonene under linearly polarized laser pulses. Physical Review A 106:2.
Crossref
Crossref
Lutz Greb, Ghislaine Vantomme & Jean‐Marie Lehn. 2022. Molecular Photoswitches. Molecular Photoswitches
325
349
.
M. ten Brink, S. Gräber, M. Hopjan, D. Jansen, J. Stolpp, F. Heidrich-Meisner & P. E. Blöchl. (2022) Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods. The Journal of Chemical Physics 156:23.
Crossref
Crossref
Wen‐Hao Liu, Zhi Wang, Zhang‐Hui Chen, Jun‐Wei Luo, Shu‐Shen Li & Lin‐Wang Wang. (2021) Algorithm advances and applications of time‐dependent first‐principles simulations for ultrafast dynamics. WIREs Computational Molecular Science 12:3.
Crossref
Crossref
Fuxiang He, Xinguo Ren, Jun Jiang, Guozhen Zhang & Lixin He. (2022) Real-Time, Time-Dependent Density Functional Theory Study on Photoinduced Isomerizations of Azobenzene Under a Light Field. The Journal of Physical Chemistry Letters 13:2, pages 427-432.
Crossref
Crossref
Bin-Bin Xie, Xiu-Fang Tang, Xiang-Yang Liu, Xue-Ping Chang & Ganglong Cui. (2021) Mechanistic photophysics and photochemistry of unnatural bases and sunscreen molecules: insights from electronic structure calculations. Physical Chemistry Chemical Physics 23:48, pages 27124-27149.
Crossref
Crossref
Jinfeng Zhao, Zijing Li & Bing Jin. (2021) Uncovering photo-induced hydrogen bonding interaction and proton transfer mechanism for the novel salicylaldehyde azine derivative with para-position electrophilic cyano group. Journal of Luminescence 238, pages 118231.
Crossref
Crossref
Xing Zhang & John M. Herbert. (2021) Nonadiabatic dynamics with spin-flip vs linear-response time-dependent density functional theory: A case study for the protonated Schiff base C5H6NH2+. The Journal of Chemical Physics 155:12.
Crossref
Crossref
Maria Gabriella Chiariello, Greta Donati, Umberto Raucci, Fulvio Perrella & Nadia Rega. (2021) Structural Origin and Vibrational Fingerprints of the Ultrafast Excited State Proton Transfer of the Pyranine-Acetate Complex in Aqueous Solution. The Journal of Physical Chemistry B 125:36, pages 10273-10281.
Crossref
Crossref
Rika Tandiana, Carine Clavaguéra, Karim Hasnaoui, Jesús Naín Pedroza-Montero & Aurélien de la Lande. (2021) Reliability and performances of real-time time-dependent auxiliary density functional theory. Theoretical Chemistry Accounts 140:9.
Crossref
Crossref
Maria Gabriella Chiariello, Umberto Raucci, Greta Donati & Nadia Rega. (2021) Water-Mediated Excited State Proton Transfer of Pyranine–Acetate in Aqueous Solution: Vibrational Fingerprints from Ab Initio Molecular Dynamics. The Journal of Physical Chemistry A 125:17, pages 3569-3578.
Crossref
Crossref
Karwan Ali Omar, Karim Hasnaoui & Aurélien de la Lande. (2021) First-Principles Simulations of Biological Molecules Subjected to Ionizing Radiation. Annual Review of Physical Chemistry 72:1, pages 445-465.
Crossref
Crossref
Bernhard Kretz & David A. Egger. (2020) Accurate Molecular Geometries in Complex Excited-State Potential Energy Surfaces from Time-Dependent Density Functional Theory. Journal of Chemical Theory and Computation 17:1, pages 357-366.
Crossref
Crossref
Maria Gabriella Chiariello, Greta Donati & Nadia Rega. (2020) Time-Resolved Vibrational Analysis of Excited State Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case of the Pyranine Photoacid in Aqueous Solution. Journal of Chemical Theory and Computation 16:10, pages 6007-6013.
Crossref
Crossref
Shu-Hao Yeh, Aaditya Manjanath, Yuan-Chung Cheng, Jeng-Da Chai & Chao-Ping Hsu. (2020) Excitation energies from thermally assisted-occupation density functional theory: Theory and computational implementation. The Journal of Chemical Physics 153:8.
Crossref
Crossref
Momir Mališ & Sandra Luber. (2020) Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn–Sham ΔSCF for Condensed-Phase Systems. Journal of Chemical Theory and Computation 16:7, pages 4071-4086.
Crossref
Crossref
Alberto García, Nick Papior, Arsalan Akhtar, Emilio Artacho, Volker Blum, Emanuele Bosoni, Pedro Brandimarte, Mads Brandbyge, J. I. Cerdá, Fabiano Corsetti, Ramón Cuadrado, Vladimir Dikan, Jaime Ferrer, Julian Gale, Pablo García-Fernández, V. M. García-Suárez, Sandra García, Georg Huhs, Sergio Illera, Richard Korytár, Peter Koval, Irina Lebedeva, Lin Lin, Pablo López-Tarifa, Sara G. Mayo, Stephan Mohr, Pablo Ordejón, Andrei Postnikov, Yann Pouillon, Miguel Pruneda, Roberto Robles, Daniel Sánchez-Portal, Jose M. Soler, Rafi Ullah, Victor Wen-zhe Yu & Javier Junquera. (2020)
S
iesta
: Recent developments and applications
. The Journal of Chemical Physics 152:20.
Crossref
Crossref
Christian Schwermann & Nikos L. Doltsinis. (2020) Exciton transfer free energy from Car–Parrinello molecular dynamics. Physical Chemistry Chemical Physics 22:19, pages 10526-10535.
Crossref
Crossref
Xiaoning Zang, Udo Schwingenschlögl & Mark T. Lusk. (2020) Identification and Resolution of Unphysical Multielectron Excitations in the Real-Time Time-Dependent Kohn-Sham Formulation. Physical Review Letters 124:2.
Crossref
Crossref
Carlo Andrea Rozzi & Stefano Pittalis. 2020. Handbook of Materials Modeling. Handbook of Materials Modeling
325
343
.
Federica Agostini, Basile F. E. Curchod, Rodolphe Vuilleumier, Ivano Tavernelli & Eberhard K. U. Gross. 2020. Handbook of Materials Modeling. Handbook of Materials Modeling
75
121
.
Alicia Palacios & Fernando Martín. (2019) The quantum chemistry of attosecond molecular science. WIREs Computational Molecular Science 10:1.
Crossref
Crossref
Marie-Anne Hervé du Penhoat, Anis Hamila, Marie-Pierre Gaigeot, Rodolphe Vuilleumier, Kentaro Fujii, Akinari Yokoya & Marie-Françoise Politis. (2019) Ab Initio Molecular Dynamics Simulations to Interpret the Molecular Fragmentation Induced in Deoxyribose by Synchrotron Soft X-Rays. Quantum Beam Science 3:4, pages 24.
Crossref
Crossref
Isaac Benkyi, Enrico Tapavicza, Heike Fliegl & Dage Sundholm. (2019) Calculation of vibrationally resolved absorption spectra of acenes and pyrene. Physical Chemistry Chemical Physics 21:37, pages 21094-21103.
Crossref
Crossref
Aarti Sindhu, Renuka Pradhan, Upakarasamy Lourderaj & Manikandan Paranjothy. (2019)
Theoretical investigation of the isomerization pathways of diazenes: torsion
vs.
inversion
. Physical Chemistry Chemical Physics 21:28, pages 15678-15685.
Crossref
Crossref
Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, Emiliano Ippoliti, Martin P. Bircher, Paolo Carloni & Ursula Rothlisberger. (2019) MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry. Journal of Chemical Theory and Computation 15:6, pages 3810-3823.
Crossref
Crossref
Noriyuki Minezawa & Takahito Nakajima. (2019) Trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory. The Journal of Chemical Physics 150:20.
Crossref
Crossref
A. Trabattoni, M. Galli, M. Lara-Astiaso, A. Palacios, J. Greenwood, I. Tavernelli, P. Decleva, M. Nisoli, F. Martín & F. Calegari. (2019) Charge migration in photo-ionized aromatic amino acids. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 377:2145, pages 20170472.
Crossref
Crossref
Sergio D. Pineda Flores & Eric Neuscamman. (2019) Excited State Specific Multi-Slater Jastrow Wave Functions. The Journal of Physical Chemistry A 123:8, pages 1487-1497.
Crossref
Crossref
Maria Gabriella Chiariello, Umberto Raucci, Federico Coppola & Nadia Rega. (2019)
Unveiling anharmonic coupling by means of excited state
ab initio
dynamics: application to diarylethene photoreactivity
. Physical Chemistry Chemical Physics 21:7, pages 3606-3614.
Crossref
Crossref
Boleslaw T. Karwowski. (2018) The AT Interstrand Cross-Link: Structure, Electronic Properties, and Influence on Charge Transfer in dsDNA. Molecular Therapy - Nucleic Acids 13, pages 665-685.
Crossref
Crossref
Concetta Cozza, Massimiliano Bonomi & Adriana Pietropaolo. (2018) A Versatile Computational Strategy To Characterize the Free-Energy Landscape of Excited States in Oligofluorenes. Journal of Chemical Theory and Computation 14:11, pages 5441-5445.
Crossref
Crossref
Jared D. Harris, Mark J. Moran & Ivan Aprahamian. (2018) New molecular switch architectures. Proceedings of the National Academy of Sciences 115:38, pages 9414-9422.
Crossref
Crossref
Alicia Palacios, José Luis Sanz-Vicario & Fernando Martín. 2018. Attosecond Molecular Dynamics. Attosecond Molecular Dynamics
218
274
.
Federica Agostini, Ivano Tavernelli & Giovanni Ciccotti. (2018) Nuclear quantum effects in electronic (non)adiabatic dynamics. The European Physical Journal B 91:7.
Crossref
Crossref
Marie-Anne Hervé du Penhoat, Nely Rodrı́guez Moraga, Marie-Pierre Gaigeot, Rodolphe Vuilleumier, Ivano Tavernelli & Marie-Fraņcoise Politis. (2018) Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation. The Journal of Physical Chemistry A 122:24, pages 5311-5320.
Crossref
Crossref
Ivano Tavernelli. (2018) On the self-interference in electron scattering: Copenhagen, Bohmian and geometrical interpretations of quantum mechanics. Annals of Physics 393, pages 447-465.
Crossref
Crossref
Jan Chalabala, Frank Uhlig & Petr Slavíček. (2018) Assessment of Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) in Radiation Chemistry: Ionized Water Dimer. The Journal of Physical Chemistry A 122:12, pages 3227-3237.
Crossref
Crossref
Maria Gabriella Chiariello & Nadia Rega. (2018) Exploring Nuclear Photorelaxation of Pyranine in Aqueous Solution: an Integrated Ab-Initio Molecular Dynamics and Time Resolved Vibrational Analysis Approach. The Journal of Physical Chemistry A 122:11, pages 2884-2893.
Crossref
Crossref
Carlo Andrea Rozzi, Filippo Troiani & Ivano Tavernelli. (2018) Quantum modeling of ultrafast photoinduced charge separation. Journal of Physics: Condensed Matter 30:1, pages 013002.
Crossref
Crossref
Carlo Andrea Rozzi & Stefano Pittalis. 2018. Handbook of Materials Modeling. Handbook of Materials Modeling
1
19
.
Federica Agostini, Basile F. E. Curchod, Rodolphe Vuilleumier, Ivano Tavernelli & E. K. U. Gross. 2018. Handbook of Materials Modeling. Handbook of Materials Modeling
1
47
.
Federica Agostini, Basile F. E. Curchod, Rodolphe Vuilleumier, Ivano Tavernelli & E. K. U. Gross. 2018. Handbook of Materials Modeling. Handbook of Materials Modeling
1
47
.
Martin P. Bircher, Elisa Liberatore, Nicholas J. Browning, Sebastian Brickel, Cornelia Hofmann, Aurélien Patoz, Oliver T. Unke, Tomáš Zimmermann, Majed Chergui, Peter Hamm, Ursula Keller, Markus Meuwly, Hans-Jakob Woerner, Jiří Vaníček & Ursula Rothlisberger. (2017) Nonadiabatic effects in electronic and nuclear dynamics. Structural Dynamics 4:6.
Crossref
Crossref
Hans Jakob Wörner, Christopher A. Arrell, Natalie Banerji, Andrea Cannizzo, Majed Chergui, Akshaya K. Das, Peter Hamm, Ursula Keller, Peter M. Kraus, Elisa Liberatore, Pablo Lopez-Tarifa, Matteo Lucchini, Markus Meuwly, Chris Milne, Jacques-E. Moser, Ursula Rothlisberger, Grigory Smolentsev, Joël Teuscher, Jeroen A. van Bokhoven & Oliver Wenger. (2017) Charge migration and charge transfer in molecular systems. Structural Dynamics 4:6.
Crossref
Crossref
Neepa T Maitra. (2017) Charge transfer in time-dependent density functional theory. Journal of Physics: Condensed Matter 29:42, pages 423001.
Crossref
Crossref
Xiaojing Wu, Jean-Marie Teuler, Fabien Cailliez, Carine Clavaguéra, Dennis R. Salahub & Aurélien de la Lande. (2017) Simulating Electron Dynamics in Polarizable Environments. Journal of Chemical Theory and Computation 13:9, pages 3985-4002.
Crossref
Crossref
Mauro Nisoli, Piero Decleva, Francesca Calegari, Alicia Palacios & Fernando Martín. (2017) Attosecond Electron Dynamics in Molecules. Chemical Reviews 117:16, pages 10760-10825.
Crossref
Crossref
Erik W. Draeger, Xavier Andrade, John A. Gunnels, Abhinav Bhatele, André Schleife & Alfredo A. Correa. (2017) Massively parallel first-principles simulation of electron dynamics in materials. Journal of Parallel and Distributed Computing 106, pages 205-214.
Crossref
Crossref
F. Franco de Carvalho, C. A. Pignedoli & I. Tavernelli. (2017) TDDFT-Based Spin–Orbit Couplings of 0D, 1D, and 2D Carbon Nanostructures: Static and Dynamical Effects. The Journal of Physical Chemistry C 121:18, pages 10140-10152.
Crossref
Crossref
Kristina D. Closser, D. Frank Ogletree, Patrick Naulleau & David Prendergast. (2017) The importance of inner-shell electronic structure for enhancing the EUV absorption of photoresist materials. The Journal of Chemical Physics 146:16.
Crossref
Crossref
Nicolás O. Foglia, Uriel N. Morzan, Dario A. Estrin, Damian A. Scherlis & Mariano C. Gonzalez Lebrero. (2016) Role of Core Electrons in Quantum Dynamics Using TDDFT. Journal of Chemical Theory and Computation 13:1, pages 77-85.
Crossref
Crossref
Hiromi Nakai, Takeshi Yoshikawa & Yutaro Nonaka. (2016) Efficient pole‐search algorithm for dynamic polarizability: Toward alternative excited‐state calculation for large systems. Journal of Computational Chemistry 38:1, pages 7-14.
Crossref
Crossref
Samuel Andermatt, Jinwoong Cha, Florian Schiffmann & Joost VandeVondele. (2016) Combining Linear-Scaling DFT with Subsystem DFT in Born–Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution. Journal of Chemical Theory and Computation 12:7, pages 3214-3227.
Crossref
Crossref
Erik W. Draeger, Xavier Andrade, John A. Gunnels, Abhinav Bhatele, Andre Schleife & Alfredo A. Correa. (2016) Massively Parallel First-Principles Simulation of Electron Dynamics in Materials. Massively Parallel First-Principles Simulation of Electron Dynamics in Materials.
Wei Ma, Jin Zhang, Lei Yan, Yang Jiao, Yi Gao & Sheng Meng. (2016) Recent progresses in real-time local-basis implementation of time dependent density functional theory for electron–nucleus dynamics. Computational Materials Science 112, pages 478-486.
Crossref
Crossref
Elton J. G. Santos & W. L. Wang. (2016) Ultrafast charge-transfer in organic photovoltaic interfaces: geometrical and functionalization effects. Nanoscale 8:35, pages 15902-15910.
Crossref
Crossref
Manuel Lara-Astiaso, David Ayuso, Ivano Tavernelli, Piero Decleva, Alicia Palacios & Fernando Martín. (2016) Decoherence, control and attosecond probing of XUV-induced charge migration in biomolecules. A theoretical outlook. Faraday Discussions 194, pages 41-59.
Crossref
Crossref
F. Franco de Carvalho & I. Tavernelli. (2015) Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation. The Journal of Chemical Physics 143:22.
Crossref
Crossref
Lutz Greb, Andreas Eichhöfer & Jean‐Marie Lehn. (2015) Synthetic Molecular Motors: Thermal N Inversion and Directional Photoinduced CN Bond Rotation of Camphorquinone Imines. Angewandte Chemie International Edition 54:48, pages 14345-14348.
Crossref
Crossref
Lutz Greb, Andreas Eichhöfer & Jean‐Marie Lehn. (2015) Synthetic Molecular Motors: Thermal N Inversion and Directional Photoinduced CN Bond Rotation of Camphorquinone Imines. Angewandte Chemie 127:48, pages 14553-14556.
Crossref
Crossref
Elizabeth Brunk & Ursula Rothlisberger. (2015) Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States. Chemical Reviews 115:12, pages 6217-6263.
Crossref
Crossref
Ivano Tavernelli. (2015) Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments. Accounts of Chemical Research 48:3, pages 792-800.
Crossref
Crossref
Umberto Raucci, Marika Savarese, Carlo Adamo, Ilaria Ciofini & Nadia Rega. (2015) Intrinsic and Dynamical Reaction Pathways of an Excited State Proton Transfer. The Journal of Physical Chemistry B 119:6, pages 2650-2657.
Crossref
Crossref
Natalia Gorinchoy. (2014) Electronic Control of Molecular Configuration Instability via Vibronic Coupling. Pseudo Jahn-Teller Stabilization of Vertically Excited States of F2CO, N2H2 and H2C2O Molecules. Chemistry Journal of Moldova 9:2, pages 80-89.
Crossref
Crossref
Alessio Petrone, Greta Donati, Pasquale Caruso & Nadia Rega. (2014) Understanding THz and IR Signals beneath Time-Resolved Fluorescence from Excited-State Ab Initio Dynamics. Journal of the American Chemical Society 136:42, pages 14866-14874.
Crossref
Crossref
E C Neyts & A Bogaerts. (2014) Understanding plasma catalysis through modelling and simulation—a review. Journal of Physics D: Applied Physics 47:22, pages 224010.
Crossref
Crossref
M. A. Hervé du Penhoat, P. López-Tarifa, K. K. Ghose, Y. Jeanvoine, M. P. Gaigeot, R. Vuilleumier, M. F. Politis & M. C. Bacchus-Montabonel. (2014) Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis. Journal of Molecular Modeling 20:5.
Crossref
Crossref
Kristina D. Closser, Oliver Gessner & Martin Head-Gordon. (2014)
Simulations of the dissociation of small helium clusters with
ab initio
molecular dynamics in electronically excited states
. The Journal of Chemical Physics 140:13.
Crossref
Crossref
Dang Trinh Ha, Y. Wang, M. Alcamí, E. Itälä, K. Kooser, S. Urpelainen, M. A. Huels, E. Kukk & F. Martín. (2014) Fragmentation Dynamics of Doubly Charged Methionine in the Gas Phase. The Journal of Physical Chemistry A 118:8, pages 1374-1383.
Crossref
Crossref
Pablo López-Tarifa, Marie-Anne Hervé du Penhoat, Rodophe Vuilleumier, Marie-Pierre Gaigeot, Ursula Rothlisberger, Ivano Tavernelli, Arnaud Le Padellec, Jean-Philippe Champeaux, Manuel Alcamí, Patrick Moretto-Capelle, Fernando Martín & Marie-Françoise Politis. (2014) Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase. Open Physics 12:2.
Crossref
Crossref
Basile F. E. Curchod & Ivano Tavernelli. (2013) On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping. The Journal of Chemical Physics 138:18.
Crossref
Crossref
Basile F. E. Curchod, Ursula Rothlisberger & Ivano Tavernelli. (2013) Trajectory‐Based Nonadiabatic Dynamics with Time‐Dependent Density Functional Theory. ChemPhysChem 14:7, pages 1314-1340.
Crossref
Crossref
Pablo López‐Tarifa, Marie‐Pierre Gaigeot, Rodolphe Vuilleumier, Ivano Tavernelli, Manuel Alcamí, Fernando Martín, Marie‐Anne Hervé du Penhoat & Marie‐Françoise Politis. (2013) Ultrafast Damage Following Radiation‐Induced Oxidation of Uracil in Aqueous Solution. Angewandte Chemie International Edition 52:11, pages 3160-3163.
Crossref
Crossref
Pablo López‐Tarifa, Marie‐Pierre Gaigeot, Rodolphe Vuilleumier, Ivano Tavernelli, Manuel Alcamí, Fernando Martín, Marie‐Anne Hervé du Penhoat & Marie‐Françoise Politis. (2013) Ultrafast Damage Following Radiation‐Induced Oxidation of Uracil in Aqueous Solution. Angewandte Chemie 125:11, pages 3242-3245.
Crossref
Crossref
Joel Yuen-Zhou & Alán Aspuru-Guzik. (2013) Remarks on time-dependent [current]-density functional theory for open quantum systems. Physical Chemistry Chemical Physics 15:30, pages 12626.
Crossref
Crossref
ANJAN CHATTOPADHYAY. (2012) Comparative study of spectroscopic properties of the low-lying electronic states of 2,4-pentadien-1-iminium cation and its N-substituted analogues. Journal of Chemical Sciences 124:5, pages 985-994.
Crossref
Crossref
Thierry De Meyer, Karen Hemelsoet, Lien Van der Schueren, Ewald Pauwels, Karen De Clerck & Veronique Van Speybroeck. (2012) Investigating the Halochromic Properties of Azo Dyes in an Aqueous Environment by Using a Combined Experimental and Theoretical Approach. Chemistry – A European Journal 18:26, pages 8120-8129.
Crossref
Crossref
Peter Elliott & Neepa T. Maitra. (2012) Propagation of initially excited states in time-dependent density-functional theory. Physical Review A 85:5.
Crossref
Crossref
Martial Boggio-Pasqua, Carl F. Burmeister, Michael A. Robb & Gerrit Groenhof. (2012) Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations. Physical Chemistry Chemical Physics 14:22, pages 7912.
Crossref
Crossref
Natalia N. Gorinchoy, Iolanta I. Balan & Isaac B. Bersuker. (2011) Jahn–Teller, pseudo Jahn–Teller, and Renner–Teller effects in systems with fractional charges. Computational and Theoretical Chemistry 976:1-3, pages 113-119.
Crossref
Crossref
Giuseppe Brancato & Nadia Rega. 2011. Computational Strategies for Spectroscopy. Computational Strategies for Spectroscopy
517
547
.
Heinrich Schwoerer, Karel G. von Eschwege, Gurthwin Bosman, Patrizia Krok & Jeanet Conradie. (2011) Ultrafast Photochemistry of Dithizonatophenylmercury(II). ChemPhysChem 12:14, pages 2653-2658.
Crossref
Crossref
Adriano Mosca Conte, Leonardo Guidoni, Rodolfo Del Sole & Olivia Pulci. (2011) Many-body study of the photoisomerization of the minimal model of the retinal protonated Schiff base. Chemical Physics Letters 515:4-6, pages 290-295.
Crossref
Crossref
Fan Wang, Chi Yung Yam, LiHong Hu & GuanHua Chen. (2011) Time-dependent density functional theory based Ehrenfest dynamics. The Journal of Chemical Physics 135:4.
Crossref
Crossref
P. López-Tarifa, M.-A. Hervé du Penhoat, R. Vuilleumier, M.-P. Gaigeot, I. Tavernelli, A. Le Padellec, J.-P. Champeaux, M. Alcamí, P. Moretto-Capelle, F. Martín & M.-F. Politis. (2011) Ultrafast Nonadiabatic Fragmentation Dynamics of Doubly Charged Uracil in a Gas Phase. Physical Review Letters 107:2.
Crossref
Crossref
Yang Jiao, Zijing Ding & Sheng Meng. (2011) Atomistic mechanism of charge separation upon photoexcitation at the dye–semiconductor interface for photovoltaic applications. Physical Chemistry Chemical Physics 13:29, pages 13196.
Crossref
Crossref
Ivano Tavernelli, Basile F. E. Curchod, Andrey Laktionov & Ursula Rothlisberger. (2010) Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm–Dancoff approximation and beyond. The Journal of Chemical Physics 133:19.
Crossref
Crossref
Ivano Tavernelli, Basile F. E. Curchod & Ursula Rothlisberger. (2010) Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach. Physical Review A 81:5.
Crossref
Crossref
Omar Valsson & Claudia Filippi. (2010) Photoisomerization of Model Retinal Chromophores: Insight from Quantum Monte Carlo and Multiconfigurational Perturbation Theory. Journal of Chemical Theory and Computation 6:4, pages 1275-1292.
Crossref
Crossref
Tomoko Akama & Hiromi Nakai. (2010) Short-time Fourier transform analysis of real-time time-dependent Hartree–Fock and time-dependent density functional theory calculations with Gaussian basis functions. The Journal of Chemical Physics 132:5.
Crossref
Crossref
Marie Lopez del Puerto, Manish Jain & James R. Chelikowsky. (2010) Time-dependent density functional theory calculations for the Stokes shift in hydrogenated silicon clusters. Physical Review B 81:3.
Crossref
Crossref
Gerrit Groenhof, Martial Boggio-Pasqua, Lars V. Schäfer & Michael A. Robb. 2010. Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods. Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods
181
212
.
Ivano Tavernelli, Enrico Tapavicza & Ursula Rothlisberger. (2009) Non-adiabatic dynamics using time-dependent density functional theory: Assessing the coupling strengths. Journal of Molecular Structure: THEOCHEM 914:1-3, pages 22-29.
Crossref
Crossref
Igor Vasiliev, Marie Lopez del Puerto, Manish Jain, Alejandro Lugo-Solis & James R. Chelikowsky. (2009) Application of time-dependent density-functional theory to molecules and nanostructures. Journal of Molecular Structure: THEOCHEM 914:1-3, pages 115-129.
Crossref
Crossref
Robert Send, Dage Sundholm, Mikael P. Johansson & Filip Pawłowski. (2009) Excited State Potential Energy Surfaces of Polyenes and Protonated Schiff Bases. Journal of Chemical Theory and Computation 5:9, pages 2401-2414.
Crossref
Crossref
Gerrit Groenhof, Lars V. Schäfer, Martial Boggio‐Pasqua & Michael A. Robb. 2003. digital Encyclopedia of Applied Physics. digital Encyclopedia of Applied Physics.
Marc-Etienne Moret, Ivano Tavernelli & Ursula Rothlisberger. (2009)
Combined QM/MM and Classical Molecular Dynamics Study of [Ru(bpy)
3
]
2+
in Water
. The Journal of Physical Chemistry B 113:22, pages 7737-7744.
Crossref
Crossref
Ivano Tavernelli, Enrico Tapavicza & Ursula Rothlisberger. (2009) Nonadiabatic coupling vectors within linear response time-dependent density functional theory. The Journal of Chemical Physics 130:12.
Crossref
Crossref
Matteo Guglielmi, Ivano Tavernelli & Ursula Rothlisberger. (2009) On the proton transfer mechanism in ammonia-bridged 7-hydroxyquinoline: a TDDFT molecular dynamics study. Physical Chemistry Chemical Physics 11:22, pages 4549.
Crossref
Crossref
Hirotoshi Hirai & Osamu Sugino. (2009) A time-dependent density-functional approach to nonadiabatic electron-nucleus dynamics: formulation and photochemical application. Physical Chemistry Chemical Physics 11:22, pages 4570.
Crossref
Crossref
Alberto Castro, Miguel A.L. Marques, Daniele Varsano, Francesco Sottile & Angel Rubio. (2008) The challenge of predicting optical properties of biomolecules: What can we learn from time-dependent density-functional theory?. Comptes Rendus. Physique 10:6, pages 469-490.
Crossref
Crossref
Rodolphe Pollet & Valérie Brenner. (2008) Assessment of time-dependent density functional theory for predicting excitation energies of bichromophoric peptides: case of tryptophan-phenylalanine. Theoretical Chemistry Accounts 121:5-6, pages 307-312.
Crossref
Crossref
Sheng Meng & Efthimios Kaxiras. (2008) Mechanisms for Ultrafast Nonradiative Relaxation in Electronically Excited Eumelanin Constituents. Biophysical Journal 95:9, pages 4396-4402.
Crossref
Crossref
Peter Elliott, Filipp Furche & Kieron Burke. 2008. Reviews in Computational Chemistry. Reviews in Computational Chemistry
91
165
.
Sheng Meng, Jun Ren & Efthimios Kaxiras. (2008)
Natural Dyes Adsorbed on TiO
2
Nanowire for Photovoltaic Applications: Enhanced Light Absorption and Ultrafast Electron Injection
. Nano Letters 8:10, pages 3266-3272.
Crossref
Crossref
Ivano Tavernelli, Marie‐Pierre Gaigeot, Rodolphe Vuilleumier, Carlos Stia, Marie‐Anne Hervé du Penhoat & Marie‐Françoise Politis. (2008) Time‐Dependent Density Functional Theory Molecular Dynamics Simulations of Liquid Water Radiolysis. ChemPhysChem 9:14, pages 2099-2103.
Crossref
Crossref
A. Ya. Freidzon, A. A. Bagatur’yants, S. P. Gromov & M. V. Alfimov. (2009) Recoordination of a metal ion in the cavity of a crown compound: a theoretical study. Russian Chemical Bulletin 57:10, pages 2045-2055.
Crossref
Crossref
Enrico Tapavicza, Ivano Tavernelli, Ursula Rothlisberger, Claudia Filippi & Mark E. Casida. (2008) Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry. The Journal of Chemical Physics 129:12.
Crossref
Crossref
Sheng Meng & Efthimios Kaxiras. (2008) Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations. The Journal of Chemical Physics 129:5.
Crossref
Crossref
K. G. Vladimirova, A. Ya. Freidzon, A. A. Bagatur—yants, G. V. Zakharova, A. K. Chibisov & M. V. Alfimov. (2008) Modeling the structure, absorption spectra, and cis-trans isomerization of thiacarbocyanine dyes. High Energy Chemistry 42:4, pages 275-282.
Crossref
Crossref
Amit Sitt, Leeor Kronik, Sohrab Ismail-Beigi & James R. Chelikowsky. (2007) Excited-state forces within time-dependent density-functional theory: A frequency-domain approach. Physical Review A 76:5.
Crossref
Crossref
Michele Cascella, Michel A. Cuendet, Ivano Tavernelli & Ursula Rothlisberger. (2007) Optical Spectra of Cu(II)−Azurin by Hybrid TDDFT-Molecular Dynamics Simulations. The Journal of Physical Chemistry B 111:34, pages 10248-10252.
Crossref
Crossref
Jens Thar, Werner Reckien & Barbara Kirchner. 2007. Atomistic Approaches in Modern Biology. Atomistic Approaches in Modern Biology
133
171
.
Pierre‐François Loos & Xavier Assfeld. (2007) Core‐ionized and core‐excited states of macromolecules. International Journal of Quantum Chemistry 107:12, pages 2243-2252.
Crossref
Crossref
Salomon R. Billeter & Daniel Egli. (2006) Calculation of nonadiabatic couplings with restricted open-shell Kohn-Sham density-functional theory. The Journal of Chemical Physics 125:22.
Crossref
Crossref
Jan Handt, Thomas Kunert & Rüdiger Schmidt. (2006) Fragmentation and cis–trans isomerization of diimide in fs laser-pulses. Chemical Physics Letters 428:1-3, pages 220-226.
Crossref
Crossref
Mahito Chiba, Takao Tsuneda & Kimihiko Hirao. (2006) Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory. The Journal of Chemical Physics 124:14.
Crossref
Crossref
I. Tavernelli. (2006) Electronic density response of liquid water using time-dependent density functional theory. Physical Review B 73:9.
Crossref
Crossref
U. Rothlisberger & P. Carloni. 2006. Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology Volume 2. Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology Volume 2
449
479
.
Marcel Nooijen. (2006) Investigation of Herzberg–Teller Franck–Condon approaches and classical simulations to include effects due to vibronic coupling in circular dichroism spectra: The case of dimethyloxirane continued. International Journal of Quantum Chemistry 106:12, pages 2489-2510.
Crossref
Crossref