Sinicropi, Adalgisa, Martin, Elena, Ryazantsev, Mikhail, Helbing, Jan, Briand, Julien, Sharma, Divya, ...
Single mols. that act as light-energy transducers (e.g., converting the energy of a photon into at.-level mech. motion) are examples of minimal mol. devices. Here, we focus on a mol. switch designed...
Sampedro Ruiz,Diego, Cembran,Alessandro, Garavelli,Marco, Olivucci,Massimo, Fuß,Werner
High-level ab initio calculations show that the singlet photochemical cis-trans isomerization of organic molecules under isolated conditions can occur according to two distinct mechanisms. These...
Diego Sampedro Ruiz, Alessandro Cembran, Marco Garavelli, Massimo Olivucci, Werner Fuß
High-level ab initio calculations show that the singlet photochemical cis–trans isomerization of organic molecules under isolated conditions can occur according to two distinct mechanisms. These...
EXCITED-STATE DYNAMICS OF SINGLE DNA AND RNA BASES IN SOLUTION (2002)
Pecourt, Jean-Marc L., Peon, Jorge, Malone, Rosalie, Kohler, Bern, Ismail, Nina, Blancafort, Lluis, ...
$^{a}$J.-M. L. Pecourt, J. Peon, and B. Kohler, J. Am. Chem. Soc. 123, 10370-10378 (2001).
Sampedro Ruiz, Diego, Cembran, Alessandro, Garavelli, Marco, Olivucci, Massimo, Fuß, Werner
High-level ab initio calculations show that the singlet photochemical cis-trans isomerization of organic molecules under isolated conditions can occur according to two distinct mechanisms. These...
Computer simulation of photoinduced molecular motion and reactivity (2002)
Marco Garavelli, Fernando Bernardi, Michael A. Roob, Massimo Olivucci
The use of the computer to simulate light induced chemical processes has given access to a detailed description of the molecular motion and mechanism underlying the reactivity of organic and...
Robb, Michael, Bearpark, Michael J., Jolibois, Franck, Sanchez-Galvez, Adelaida, Hunt, Patricia, Olivucci, Massimo, ...
Author Institution: Department of Chemistry, King's College London; Istituto di Chimica Organica, Universit\'a degli Studi di Siena; Dipartimento di Chimica ``G. Ciamician''., Universit\'a di Bologna
González-Luque, Remedios, Garavelli, Marco, Bernardi, Fernando, Merchán, Manuela, Robb, Michael A., Olivucci, Massimo
In this paper we use ab initio multiconfigurational second-order perturbation theory to establish the intrinsic photoisomerization path model of retinal chromophores. This is accomplished by...
Andruniów, Tadeusz, Ferré, Nicolas, Olivucci, Massimo
We demonstrate that a “brute force” quantum chemical calculation based on an ab initio multiconfigurational second order perturbation theory approach implemented in a quantum mechanics/molecular...
Cembran, Alessandro, Bernardi, Fernando, Olivucci, Massimo, Garavelli, Marco
Ab initio multireference second-order perturbation theory computations are used to explore the photochemical behavior of two ion pairs constituted by a chloride counterion interacting with either a...
González-Luque, Remedios, Garavelli, Marco, Bernardi, Fernando, Merchán, Manuela, Robb, Michael A., Olivucci, Massimo
In this paper we use ab initio multiconfigurational second-order perturbation theory to establish the intrinsic photoisomerization path model of retinal chromophores. This is accomplished by...
Andruniów, Tadeusz, Ferré, Nicolas, Olivucci, Massimo
We demonstrate that a “brute force” quantum chemical calculation based on an ab initio multiconfigurational second order perturbation theory approach implemented in a quantum mechanics/molecular...
Cembran, Alessandro, Bernardi, Fernando, Olivucci, Massimo, Garavelli, Marco
Ab initio multireference second-order perturbation theory computations are used to explore the photochemical behavior of two ion pairs constituted by a chloride counterion interacting with either a...
The color of rhodopsins at the ab initio multiconfigurational perturbation theory resolution
Coto, Pedro B., Strambi, Angela, Ferré, Nicolas, Olivucci, Massimo
We demonstrate that “brute force” quantum-mechanics/molecular-mechanics computations based on ab initio (i.e., first principles) multiconfigurational perturbation theory can reproduce the...
Frutos, Luis Manuel, Andruniów, Tadeusz, Santoro, Fabrizio, Ferré, Nicolas, Olivucci, Massimo
The primary event that initiates vision is the photoinduced isomerization of retinal in the visual pigment rhodopsin (Rh). Here, we use a scaled quantum mechanics/molecular mechanics potential that...
Sinicropi, Adalgisa, Martin, Elena, Ryazantsev, Mikhail, Helbing, Jan, Briand, Julien, Sharma, Divya, ...
Single molecules that act as light-energy transducers (e.g., converting the energy of a photon into atomic-level mechanical motion) are examples of minimal molecular devices. Here, we focus on a...