Related references
Note: Only part of the references are listed.Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution
Sara Gomez et al.
ACS PHYSICAL CHEMISTRY AU (2022)
Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts
Matteo Ambrosetti et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation
J. G. Vilhena et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
From Enhanced Sampling to Reaction Profiles
Enrico Trizio et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials
Tammie R. Nelson et al.
CHEMICAL REVIEWS (2020)
Luminescent Solar Concentrators from Waterborne Polymer Coatings
Pierpaolo Minei et al.
COATINGS (2020)
Automated parameterization of quantum-mechanically derived force-fields including explicit sigma holes: A pathway to energetic and structural features of halogen bonds in gas and condensed phase
Marco Campetella et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects
Gioia Marrazzini et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study
Sulejman Skoko et al.
MOLECULES (2020)
A machine learning based intramolecular potential for a flexible organic molecule
Daniel J. Cole et al.
FARADAY DISCUSSIONS (2020)
Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems
Tommaso Giovannini et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Absorption spectra of xanthines in aqueous solution: a computational study
Sara Gomez et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Polarizable embedding QM/MM: the future gold standard for complex (bio)systems?
Mattia Bondanza et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Using metadynamics to explore complex free-energy landscapes
Giovanni Bussi et al.
NATURE REVIEWS PHYSICS (2020)
Molecular spectroscopy of aqueous solutions: a theoretical perspective
Tommaso Giovannini et al.
CHEMICAL SOCIETY REVIEWS (2020)
Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects
Tommaso Giovannini et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Enhanced Sampling of Transition States
Jayashrita Debnath et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes
Tommaso Giovannini et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Acridine Orange: A Review of Nove Applications for Surgical Cancer Imaging and Therapy
Vadim A. Byvaltsev et al.
FRONTIERS IN ONCOLOGY (2019)
Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes
Tommaso Giovannini et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better?
Erik Rosendahl Kjellgren et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution
Tommaso Giovannini et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
COBRAMM 2.0 A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations
Oliver Weingart et al.
JOURNAL OF MOLECULAR MODELING (2018)
Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil
Sebastian Mai et al.
MOLECULES (2018)
Polarizable QM/Classical Approaches for the Modeling of Solvation Effects on UV-Vis and Fluorescence Spectra: An Integrated Strategy
Daniele Loco et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches
Tommaso Giovannini et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model
Aaron Sisto et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Combined Quantum and Molecular Mechanics (QM/MM) Approaches to Simulate Ultrafast Photodynamics in Biological Systems
Oliver Weingart
CURRENT ORGANIC CHEMISTRY (2017)
Effects of different initial condition samplings on photodynamics and spectrum of pyrrole
Mario Barbatti et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2016)
Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute-solvent systems
Chiara Cappelli
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2016)
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
Daniele Loco et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Modeling Absorption and Fluorescence Solvatochromism with QM/Classical Approaches
Benedetta Mennucci
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges
Ivan Carnimeo et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)
Polarizable Density Embedding: A New QM/QM/MM-Based Computational Strategy
Jogvan Magnus Haugaard Olsen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling
Aleksandr V. Marenich et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2015)
Solvent effect on electronic absorption, fluorescence, and phosphorescence of acetone in water: Revisited by quantum mechanics/molecular mechanics (QM/MM) simulations
Haibo Ma et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model
Marco Caricato et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Rapid Parameterization of Small Molecules Using the Force Field Toolkit
Christopher G. Mayne et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
JOYCE and ULYSSES: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data
Vincenzo Barone et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model
Eliot Boulanger et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Fluorescence and Phosphorescence of Acetone in Neat Liquid and Aqueous Solution Studied by QM/MM and PCM Approaches
Kestutis Aidas et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2011)
On the solvatochromism of the n <-> pi* electronic transitions in ketones
Javier Catalan et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Excited States in Solution through Polarizable Embedding
Jogvan Magnus Olsen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
QM/MM Methods for Biomolecular Systems
Hans Martin Senn et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model
Caries Curutchet et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Solvent Dependence of n-π* Absorption in Acetone
Indrek Renge
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Nonlinear responses and optical limiting behavior of Basic Violet 16 dye under CW laser illumination
M. Rashidian et al.
OPTIK (2009)
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
Alessandro Laio et al.
REPORTS ON PROGRESS IN PHYSICS (2008)
Electrical and optical properties of thin films based on poly [2-methyoxy-5(2'-ethyl hexyloxy)-1,4-phenylene vinylene] doped with acridine orange dye with possible photovoltaic applications
Samrana Kazim et al.
SOLAR ENERGY MATERIALS AND SOLAR CELLS (2007)
Hybrid Monte Carlo simulations of vertical electronic transitions in acetone in aqueous solution
Anders Ohrn et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
M Caricato et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Quantum mechanical continuum solvation models
J Tomasi et al.
CHEMICAL REVIEWS (2005)
Development and testing of a general amber force field
JM Wang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Long-range-short-range separation of the electron-electron interaction in density-functional theory
J Toulouse et al.
PHYSICAL REVIEW A (2004)
Escaping free-energy minima
A Laio et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)
Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K
P Mark et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Share Paper
