(Q38569110)

4 September 2017

title

Using the computer to understand the chemistry of conical intersections (English)

1 reference

4 September 2017

Igor Schapiro

1

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Massimo Olivucci

object named as

Massimo Olivucci

series ordinal

4

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Federico Melaccio

series ordinal

2

object named as

Federico Melaccio

1 reference

4 September 2017

Elena N Laricheva

3

1 reference

4 September 2017

language of work or name

1 reference

4 March 2011

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Photochemical and Photobiological Sciences

4 September 2017

published in

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4 September 2017

volume

10

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4 September 2017

issue

6

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4 September 2017

page(s)

867-886

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Femtosecond mid-infrared spectroscopy of condensed phase hydrogen-bonded systems as a probe of structural dynamics.

4 September 2017

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Photoisomerization in rhodopsin

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The fluorescent protein palette: tools for cellular imaging

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An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds

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Modeling, preparation, and characterization of a dipole moment switch driven by Z/E photoisomerization

21 January 2018

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Competing ultrafast intersystem crossing and internal conversion in the "channel 3" region of benzene.

21 January 2018

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New Algorithms for Optimizing and Linking Conical Intersection Points.

21 January 2018

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MOLCAS 7: the next generation

21 January 2018

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Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry

21 January 2018

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Electronically nonadiabatic dynamics via semiclassical initial value methods

21 January 2018

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Isomerization through conical intersections

21 January 2018

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Nonadiabatic excited-state dynamics with hybrid ab initio quantum-mechanical/molecular-mechanical methods: solvation of the pentadieniminium cation in apolar media

21 January 2018

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Molecular dynamics simulation of bacteriorhodopsin's photoisomerization using ab initio forces for the excited chromophore

21 January 2018

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Photochemical reaction dynamics of the primary event of vision studied by means of a hybrid molecular simulation

21 January 2018

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Photodynamics in complex environments: ab initio multiple spawning quantum mechanical/molecular mechanical dynamics

21 January 2018

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Conical intersection dynamics of the primary photoisomerization event in vision

21 January 2018

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Molecular Orbital Correlation Diagrams, Mobius Systems, and Factors Controlling Ground- and Excited-State Reactions. II

21 January 2018

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Intersection of potential energy surfaces in polyatomic molecules

21 January 2018

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A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadiene

21 January 2018

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Quantum Theory of Many-Particle Systems. III. Extension of the Hartree-Fock Scheme to Include Degenerate Systems and Correlation Effects

21 January 2018

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Density-Functional Theory for Time-Dependent Systems

21 January 2018

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Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry.

21 January 2018

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Conical Intersections of Three Electronic States Affect the Ground State of Radical Species with Little or No Symmetry: Pyrazolyl

21 January 2018

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Optimizing conical intersections without derivative coupling vectors: application to multistate multireference second-order perturbation theory (MS-CASPT2).

21 January 2018

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Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors.

21 January 2018

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Structure of the intersection space associated with ZIE photoisomerization of retinal in rhodopsin proteins

21 January 2018

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QM/MM methods for biomolecular systems

21 January 2018

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Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

21 January 2018

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Bicycle-pedal model for the first step in the vision process

21 January 2018

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CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

21 January 2018

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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

21 January 2018

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A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

21 January 2018

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The color of rhodopsins at the ab initio multiconfigurational perturbation theory resolution

21 January 2018

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Aborted double bicycle-pedal isomerization with hydrogen bond breaking is the primary event of bacteriorhodopsin proton pumping

21 January 2018

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Anabaena sensory rhodopsin is a light-driven unidirectional rotor

21 January 2018

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Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level.

21 January 2018

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Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods

21 January 2018

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Modeling the fluorescence of protein-embedded tryptophans with ab initio multiconfigurational quantum chemistry: the limiting cases of parvalbumin and monellin

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0PP00290A

Color-tuning mechanism of firefly investigated by multi-configurational perturbation method

21 January 2018

1 reference

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A theoretical study on the nature of on- and off-states of reversibly photoswitching fluorescent protein Dronpa: absorption, emission, protonation, and Raman.

21 January 2018

1 reference

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The ultrafast photoisomerizations of rhodopsin and bathorhodopsin are modulated by bond length alternation and HOOP driven electronic effects

21 January 2018

1 reference

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Relationship between the excited state relaxation paths of rhodopsin and isorhodopsin

21 January 2018

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Hydrogen bonding controls excited-state decay of the photoactive yellow protein chromophore

21 January 2018

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Photoactivation of the photoactive yellow protein: why photon absorption triggers a trans-to-cis Isomerization of the chromophore in the protein

21 January 2018

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Potential Energy Landscape of the Electronic States of the GFP Chromophore in Different Protonation Forms: Electronic Transition Energies and Conical Intersections.

21 January 2018

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Chromophore protonation state controls photoswitching of the fluoroprotein asFP595

21 January 2018

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Mechanism of efficient firefly bioluminescence via adiabatic transition state and seam of sloped conical intersection

21 January 2018

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Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism.

21 January 2018

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Correlation energy functional and potential from time-dependent exact-exchange theory.

21 January 2018

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Ab initio multiple spawning dynamics using multi-state second-order perturbation theory

21 January 2018

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Nonadiabatic deactivation of 9H-adenine: a comprehensive picture based on mixed quantum-classical dynamics

21 January 2018

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Photodynamics simulations of thymine: relaxation into the first excited singlet state

21 January 2018

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Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods?

21 January 2018

1 reference

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Graphical Processing Units for Quantum Chemistry

21 January 2018

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https://api.crossref.org/works/10.1039%2FC0PP00290A

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0PP00290A

Accelerating resolution-of-the-identity second-order Møller-Plesset quantum chemistry calculations with graphical processing units

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0PP00290A

Two-electron integral evaluation on the graphics processor unit

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0PP00290A

From Force Fields to Dynamics: Classical and Quantal Paths

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0PP00290A

TD-DFT Description of Photoabsorption and Electron Transfer in a Covalently Bonded Porphyrin−Fullerene Dyad

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0PP00290A

Conical intersections and double excitations in time-dependent density functional theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0PP00290A

Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0PP00290A

Deciphering intrinsic deactivation/isomerization routes in a phytochrome chromophore model

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0PP00290A

21 January 2018

Identifiers

DOI

10.1039/C0PP00290A

1 reference

4 September 2017

1 reference