The performance of density functional based methods in the description of selected biological systems and processes

A TDDFT investigation of bay substituted perylenediimides: Absorption and intersystem crossing

(2012) Angelo Domenico Quartarolo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical investigation on DNA/RNA base pairs mediated by copper, silver, and gold cations

(2011) Tiziana Marino et al.   DALTON TRANSACTIONS

Can Human Prolidase Enzyme Use Different Metals for Full Catalytic Activity?

(2011) Marta E. Alberto et al.   INORGANIC CHEMISTRY

A Computational Study (TDDFT and RICC2) of the Electronic Spectra of Pyranoanthocyanins in the Gas Phase and Solution

(2011) Angelo Domenico Quartarolo et al.   Journal of Chemical Theory and Computation

A Proposal for Mitochondrial Processing Peptidase Catalytic Mechanism

(2011) Orazio Amata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments

(2011) Denis Jacquemin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Catalytic activity of a ζ-class zinc and cadmium containing carbonic anhydrase. Compared work mechanisms

(2011) Orazio Amata et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DFT spin–orbit coupling between singlet and triplet excited states: A case of psoralen compounds

(2010) Sandro G. Chiodo et al.   CHEMICAL PHYSICS LETTERS

X-ray structures of the peridinin-chlorophyll-protein reconstituted with different chlorophylls

(2010) Tim Schulte et al.   FEBS LETTERS

Purification and characterization of human bone tartrate-resistant acid phosphatase

(2010) Susan H. Allen et al.   JOURNAL OF BONE AND MINERAL RESEARCH

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

A Theoretical Study of Brominated Porphycenes: Electronic Spectra and Intersystem Spin−Orbit Coupling

(2010) Angelo Domenico Quartarolo et al.   Journal of Chemical Theory and Computation

Atomistic details of the Catalytic Mechanism of Fe(III)−Zn(II) Purple Acid Phosphatase

(2010) Marta E. Alberto et al.   Journal of Chemical Theory and Computation

Electronic and molecular structure of M-DNA fragments

(2010) Yury V. Rubin et al.   JOURNAL OF MOLECULAR MODELING

Recent developments of the quantum chemical cluster approach for modeling enzyme reactions

(2009) Per E. M. Siegbahn et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

On the Potential Use of Squaraine Derivatives as Photosensitizers in Photodynamic Therapy: A TDDFT and RICC2 Survey

(2009) Angelo Domenico Quartarolo et al.   Journal of Chemical Theory and Computation

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

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

Can subpyriporphyrin and its boron complex be proposed as photosensitizers in photodynamic therapy ? A first principle time dependent study

(2009) Ida Lanzo et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Porphyrin and Nonporphyrin Photosensitizers in Oncology: Preclinical and Clinical Advances in Photodynamic Therapy

(2009) Aisling E. O’Connor et al.   PHOTOCHEMISTRY AND PHOTOBIOLOGY

Can phthalocyanines and their substituted α-para-(methoxy)phenyl derivatives act as photosensitizers in photodynamic therapy? A TD-DFT study

(2009) Angelo Domenico Quartarolo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational Enzymatic Catalysis

(2008) Maria J. Ramos et al.   ACCOUNTS OF CHEMICAL RESEARCH

Accurate Simulation of Optical Properties in Dyes

(2008) Denis Jacquemin et al.   ACCOUNTS OF CHEMICAL RESEARCH

Bioinorganic Chemistry Modeled with the TPSSh Density Functional

(2008) Kasper P. Jensen   INORGANIC CHEMISTRY

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

(2008) Michael Bühl et al.   Journal of Chemical Theory and Computation

First-Principle Time-Dependent Study of Magnesium-Containing Porphyrin-Like Compounds Potentially Useful for Their Application in Photodynamic Therapy

(2008) Ida Lanzo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical investigation of the catalytic mechanism of the protein arginine deiminase 4 enzyme

(2008) M. Leopoldini et al.   THEORETICAL CHEMISTRY ACCOUNTS

Crystal structures of a purple acid phosphatase, representing different steps of this enzyme's catalytic cycle

(2008) Gerhard Schenk et al.   BMC STRUCTURAL BIOLOGY