Enrico Tapavicza
Enrico Tapavicza
Associate Professor of Chemistry, California State University, Long Beach
E-mail confirmado em csulb.edu - Página inicial
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Trajectory surface hopping within linear response time-dependent density-functional theory
E Tapavicza, I Tavernelli, U Rothlisberger
Physical review letters 98 (2), 023001, 2007
3852007
Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry
E Tapavicza, I Tavernelli, U Rothlisberger, C Filippi, ME Casida
The Journal of chemical physics 129 (12), 124108, 2008
2092008
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
SG Balasubramani, GP Chen, S Coriani, M Diedenhofen, MS Frank, ...
The Journal of chemical physics 152 (18), 184107, 2020
1472020
Electronic spectra from TDDFT and machine learning in chemical space
R Ramakrishnan, M Hartmann, E Tapavicza, OA Von Lilienfeld
The Journal of chemical physics 143 (8), 084111, 2015
1362015
Nonadiabatic coupling vectors within linear response time-dependent density functional theory
I Tavernelli, E Tapavicza, U Rothlisberger
The Journal of chemical physics 130 (12), 124107, 2009
1312009
Ab initio non-adiabatic molecular dynamics
E Tapavicza, GD Bellchambers, JC Vincent, F Furche
Physical Chemistry Chemical Physics 15 (42), 18336-18348, 2013
1232013
Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations
E Tapavicza, AM Meyer, F Furche
Physical Chemistry Chemical Physics 13 (47), 20986-20998, 2011
952011
Non-adiabatic dynamics using time-dependent density functional theory: Assessing the coupling strengths
I Tavernelli, E Tapavicza, U Rothlisberger
Journal of Molecular Structure: THEOCHEM 914 (1-3), 22-29, 2009
812009
Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory
E Tapavicza, IC Lin, OA von Lilienfeld, I Tavernelli, MD Coutinho-Neto, ...
Journal of chemical theory and computation 3 (5), 1673-1679, 2007
752007
Tuning the efficacy of ruthenium (II)-arene (RAPTA) antitumor compounds with fluorinated arene ligands
AK Renfrew, AD Phillips, E Tapavicza, R Scopelliti, U Rothlisberger, ...
Organometallics 28 (17), 5061-5071, 2009
652009
Direct photolysis of carbonyl compounds dissolved in cloud and fog~ droplets
SA Epstein, E Tapavicza, F Furche, SA Nizkorodov
Atmospheric Chemistry and Physics 13 (18), 9461-9477, 2013
462013
Quantum mechanical/molecular mechanical (QM/MM) Car-Parrinello simulations in excited states
ME Moret, E Tapavicza, L Guidoni, UF Röhrig, M Sulpizi, I Tavernelli, ...
CHIMIA International Journal for Chemistry 59 (7-8), 493-498, 2005
422005
Cyclohexadiene Revisited: A Time-Resolved Photoelectron Spectroscopy and ab Initio Study
O Schalk, T Geng, T Thompson, N Baluyot, RD Thomas, E Tapavicza, ...
The Journal of Physical Chemistry A 120 (15), 2320-2329, 2016
402016
Nitrogen-containing, light-absorbing oligomers produced in aerosol particles exposed to methylglyoxal, photolysis, and cloud cycling
DO De Haan, E Tapavicza, M Riva, T Cui, JD Surratt, AC Smith, ...
Environmental science & technology 52 (7), 4061-4071, 2018
382018
Importance of vibronic effects in the UV–Vis spectrum of the 7, 7, 8, 8-tetracyanoquinodimethane anion
E Tapavicza, F Furche, D Sundholm
Journal of chemical theory and computation 12 (10), 5058-5066, 2016
332016
Calculation of vibrationally resolved absorption spectra of acenes and pyrene
I Benkyi, E Tapavicza, H Fliegl, D Sundholm
Physical Chemistry Chemical Physics 21 (37), 21094-21103, 2019
242019
Ab Initio Excited State Properties and Dynamics of a Prototype σ-Bridged-Donor− Acceptor Molecule
E Tapavicza, I Tavernelli, U Rothlisberger
The Journal of Physical Chemistry A 113 (35), 9595-9602, 2009
242009
The role of tachysterol in vitamin D photosynthesis–a non-adiabatic molecular dynamics study
C Cisneros, T Thompson, N Baluyot, AC Smith, E Tapavicza
Physical Chemistry Chemical Physics 19 (8), 5763-5777, 2017
212017
That little extra kick: Nonadiabatic effects in acetaldehyde photodissociation
JC Vincent, M Muuronen, KC Pearce, LN Mohanam, E Tapavicza, ...
The journal of physical chemistry letters 7 (20), 4185-4190, 2016
212016
Generating function approach to single vibronic level fluorescence spectra
E Tapavicza
The journal of physical chemistry letters 10 (20), 6003-6009, 2019
122019
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Artigos 1–20