Water solvent effects using continuum and discrete models: The nitromethane molecule, CH3NO2

Electronic and ionization spectra of 1,1-diamino-2,2-dinitroethylene, FOX-7

(2014) Itamar Borges   JOURNAL OF MOLECULAR MODELING

Theoretical study of the solvent effect on the aromaticity of benzene: a NICS analysis

(2014) Georgia M. A. Junqueira et al.   JOURNAL OF MOLECULAR MODELING

A Multireference Configuration Interaction Study of the Photodynamics of Nitroethylene

(2014) Itamar Borges et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Absorption and Fluorescence Spectra of Poly(p-phenylenevinylene) (PPV) Oligomers: An ab Initio Simulation

(2014) Thiago M. Cardozo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon–tetracyanoethylene complexes

(2014) Adélia A. J. Aquino et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

TD-DFT benchmarks: A review

(2013) Adèle D. Laurent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System

(2013) Itamar Borges et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Calculations of the spectral shifts and line profiles of alkaline earth atoms in liquid helium environment

(2012) Lucas Modesto-Costa et al.   CHEMICAL PHYSICS LETTERS

Solvent Effects on Electronically Excited States Using the Conductor-Like Screening Model and the Second-Order Correlated Method ADC(2)

(2012) Bernd Lunkenheimer et al.   Journal of Chemical Theory and Computation

Solvent effects on the two lowest-lying singlet excited states of 5-fluorouracil

(2012) Carlos Bistafa et al.   THEORETICAL CHEMISTRY ACCOUNTS

Electronically excited states and photodynamics: a continuing challenge

(2012) Felix Plasser et al.   THEORETICAL CHEMISTRY ACCOUNTS

Explicit solvent effects on the visible absorption spectrum of a photosynthetic pigment: Chlorophyll-c2 in methanol

(2011) Paula Jaramillo et al.   CHEMICAL PHYSICS LETTERS

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

(2011) Péter G. Szalay et al.   CHEMICAL REVIEWS

Progress and Challenges in the Calculation of Electronic Excited States

(2011) Leticia González et al.   CHEMPHYSCHEM

Electronic spectra of nitroethylene

(2011) Itamar Borges et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Topological Analysis of the Molecular Charge Density and Impact Sensitivy Models of Energetic Molecules

(2011) Gilberto Anders et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic Decomposition of Gas-Phase RDX through Conical Intersections: An ONIOM-CASSCF Study

(2011) A. Bhattacharya et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Practical computation of electronic excitation in solution: vertical excitation model

(2011) Aleksandr V. Marenich et al.   Chemical Science

The COSMO and COSMO-RS solvation models

(2011) Andreas Klamt   Wiley Interdisciplinary Reviews-Computational Molecular Science

Nonadiabatic Reaction of Energetic Molecules

(2010) Atanu Bhattacharya et al.   ACCOUNTS OF CHEMICAL RESEARCH

Study of the optical and magnetic properties of pyrimidine in water combining PCM and QM/MM methodologies

(2010) Vinícius Manzoni et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The electronically excited states of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine): Vertical excitations

(2009) Itamar Borges et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Low-lying electronic states of CH3NO2 via photoelectron imaging of the nitromethane anion

(2009) Daniel J. Goebbert et al.   JOURNAL OF CHEMICAL PHYSICS

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest π–π* transition

(2009) Rafael C. Barreto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excited electronic and ionized states of N,N-dimethylnitramine

(2008) Itamar Borges   CHEMICAL PHYSICS

Excited electronic and ionized states of the nitramide molecule, H2NNO2, studied by the symmetry-adapted-cluster configuration interaction method

(2008) Itamar Borges   THEORETICAL CHEMISTRY ACCOUNTS