Excitation spectra of retinal by multiconfiguration pair-density functional theory

Franck–Condon Models for Simulating the Band Shape of Electronic Absorption Spectra

(2017) Shaohong L. Li et al.   Journal of Chemical Theory and Computation

Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?

(2017) Pragya Verma et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2

(2016) Denis Jacquemin   Journal of Chemical Theory and Computation

Space and Time Evolution of the Electrostatic Potential During the Activation of a Visual Pigment

(2016) Federico Melaccio et al.   Journal of Physical Chemistry Letters

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–

(2015) Rebecca K. Carlson et al.   Journal of Chemical Theory and Computation

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

(2015) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Retinal shows its true colours: photoisomerization action spectra of mobility-selected isomers of the retinal protonated Schiff base

(2015) N. J. A. Coughlan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy

(2014) Ciro A. Guido et al.   JOURNAL OF CHEMICAL PHYSICS

Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics

(2014) Rebecca K. Carlson et al.   Journal of Chemical Theory and Computation

Multiconfiguration Pair-Density Functional Theory

(2014) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

Spectral Tuning of Rhodopsin and Visual Cone Pigments

(2014) Xiuwen Zhou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

SORCI for photochemical and thermal reaction paths: A benchmark study

(2014) Igor Schapiro et al.   Computational and Theoretical Chemistry

MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential

(2013) Jingjing Zheng et al.   COMPUTER PHYSICS COMMUNICATIONS

Retinal Conformation Governs pKa of Protonated Schiff Base in Rhodopsin Activation

(2013) Shengshuang Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Probing the Barrier for Internal Rotation of the Retinal Chromophore

(2012) Yoni Toker et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity

(2012) Jingjing Zheng et al.   COMPUTER PHYSICS COMMUNICATIONS

Gas-Phase Retinal Spectroscopy: Temperature Effects Are But a Mirage

(2012) Omar Valsson et al.   Journal of Physical Chemistry Letters

Combined Self-Consistent-Field and Spin-Flip Tamm–Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry

(2012) Xuefei Xu et al.   Journal of Physical Chemistry Letters

Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory

(2011) Alexander A. Granovsky   JOURNAL OF CHEMICAL PHYSICS

The Effect of Protein Environment on Photoexcitation Properties of Retinal

(2011) Ville R. I. Kaila et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects

(2011) Igor Schapiro et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Product formation in rhodopsin by fast hydrogen motions

(2011) Oliver Weingart et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Probing and Modeling the Absorption of Retinal Protein Chromophores in Vacuo

(2010) Jyoti Rajput et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

(2010) I. M. Alecu et al.   Journal of Chemical Theory and Computation

The opsin shift and mechanism of spectral tuning in rhodopsin

(2010) Ramkumar Rajamani et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the TD-DFT Accuracy in Determining Single and Double Bonds in Excited-State Structures of Organic Molecules

(2010) Ciro A. Guido et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Conical intersection dynamics of the primary photoisomerization event in vision

(2010) Dario Polli et al.   NATURE

Density functional approximations for charge transfer excitations with intermediate spatial overlap

(2010) Ruifang Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of chemical change on TDDFT accuracy: orbital overlap perspective of the hydrogenation of retinal

(2010) Austin D. Dwyer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Minimally augmented Karlsruhe basis sets

(2010) Jingjing Zheng et al.   THEORETICAL CHEMISTRY ACCOUNTS

Photochemical Reaction Dynamics of the Primary Event of Vision Studied by Means of a Hybrid Molecular Simulation

(2009) Shigehiko Hayashi et al.   BIOPHYSICAL JOURNAL

Photoexcitation of 11-Z-cis-7,8-dihydro retinal and 11-Z-cis retinal: A comparative computational study

(2008) Ryan R. Zaari et al.   CHEMICAL PHYSICS LETTERS

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Multireference Model Chemistries for Thermochemical Kinetics

(2008) Oksana Tishchenko et al.   Journal of Chemical Theory and Computation

Quantum MechanicalMolecular Mechanical Studies on Spectral Tuning Mechanisms of Visual Pigments and Other Photoactive Proteins

(2008) Ahmet Altun et al.   PHOTOCHEMISTRY AND PHOTOBIOLOGY