Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach

Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group

(2017) Leon Freitag et al.   Journal of Chemical Theory and Computation

How computational methods and relativistic effects influence the study of chemical reactions involving Ru-NO complexes?

(2017) Renato Pereira Orenha et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantum Embedding Theories

(2016) Qiming Sun et al.   ACCOUNTS OF CHEMICAL RESEARCH

Incorporation of a ruthenium nitrosyl complex into liposomes, the nitric oxide released from these liposomes and HepG2 cell death mechanism

(2016) Fernando P. Rodrigues et al.   COORDINATION CHEMISTRY REVIEWS

Enhanced Antitumor Activity against Melanoma Cancer Cells by Nitric Oxide Release and Photosensitized Generation of Singlet Oxygen from Ruthenium Complexes

(2016) Loyanne C. B. Ramos et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Experimental and Theoretical Study of CO2 Insertion into Ruthenium Hydride Complexes

(2016) Srinivasan Ramakrishnan et al.   INORGANIC CHEMISTRY

Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms

(2016) Garnet Kin-Lic Chan et al.   JOURNAL OF CHEMICAL PHYSICS

A switch for blue copper proteins?

(2016) Subhra Samanta et al.   Nature Chemistry

A motif for reversible nitric oxide interactions in metalloenzymes

(2016) Shiyu Zhang et al.   Nature Chemistry

Towards the first theoretical scale of the trans effect in octahedral complexes

(2016) Frédéric Guégan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

From curiosity to applications. A personal perspective on inorganic photochemistry

(2016) Peter C. Ford   Chemical Science

The ONIOM Method and Its Applications

(2015) Lung Wa Chung et al.   CHEMICAL REVIEWS

Using computational chemistry to design Ru photosensitizers with directional charge transfer

(2015) Michael Jäger et al.   COORDINATION CHEMISTRY REVIEWS

A Relativistic Quantum-Chemical Analysis of the trans Influence on 1H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes

(2015) Anja H. Greif et al.   INORGANIC CHEMISTRY

Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment

(2015) Thomas Dresselhaus et al.   JOURNAL OF CHEMICAL PHYSICS

Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set

(2015) Simon J. Bennie et al.   JOURNAL OF CHEMICAL PHYSICS

Multireference Character for 4d Transition Metal-Containing Molecules

(2015) Jiaqi Wang et al.   Journal of Chemical Theory and Computation

Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods

(2015) Ana P. de Lima Batista et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex

(2015) Leon Freitag et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CASSCF and MRMP2 investigation of the interaction of arsenic adatoms with carbon dimers on the diamond (100)-2 × 1 surface

(2015) Ana Paula de Lima Batista et al.   SURFACE SCIENCE

Embedded Correlated Wavefunction Schemes: Theory and Applications

(2014) Florian Libisch et al.   ACCOUNTS OF CHEMICAL RESEARCH

Efficient and Accurate Fragmentation Methods

(2014) Spencer R. Pruitt et al.   ACCOUNTS OF CHEMICAL RESEARCH

Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?

(2014) Csaba Daday et al.   CHEMPHYSCHEM

Theoretical Spectroscopy and Photodynamics of a Ruthenium Nitrosyl Complex

(2014) Leon Freitag et al.   INORGANIC CHEMISTRY

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

(2014) Mickaël G. Delcey et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate and systematically improvable density functional theory embedding for correlated wavefunctions

(2014) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate basis set truncation for wavefunction embedding

(2013) Taylor A. Barnes et al.   JOURNAL OF CHEMICAL PHYSICS

State-Specific Embedding Potentials for Excitation-Energy Calculations

(2013) Csaba Daday et al.   Journal of Chemical Theory and Computation

Multireference electron correlation methods with density matrix renormalisation group reference functions

(2013) Yuki Kurashige   MOLECULAR PHYSICS

Photochemical delivery of nitric oxide

(2013) Peter C. Ford   NITRIC OXIDE-BIOLOGY AND CHEMISTRY

Photolability of NO in designed metal nitrosyls with carboxamido-N donors: a theoretical attempt to unravel the mechanism

(2012) Nicole L. Fry et al.   DALTON TRANSACTIONS

A Simple, Exact Density-Functional-Theory Embedding Scheme

(2012) Frederick R. Manby et al.   Journal of Chemical Theory and Computation

The search for a potentially new molecular species, SiAs: A theoretical contribution

(2012) Ana Paula de Lima Batista et al.   MOLECULAR PHYSICS

Photoactive Ruthenium Nitrosyls as NO Donors: How To Sensitize Them toward Visible Light

(2011) Nicole L. Fry et al.   ACCOUNTS OF CHEMICAL RESEARCH

Electronic structure and spectra of a new molecular species: SI. A theoretical contribution

(2011) Antonio Gustavo S. de Oliveira Filho et al.   CHEMICAL PHYSICS LETTERS

A theoretical contribution characterizing a potentially new molecular species: MgAs

(2011) Ana Paula de Lima Batista et al.   CHEMICAL PHYSICS LETTERS

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

The CASSCF method: A perspective and commentary

(2011) Jeppe Olsen   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Metastable BrO2+ and NBr2+ molecules in the gas phase

(2011) Yuri Alexandre Aoto et al.   JOURNAL OF CHEMICAL PHYSICS

Multireference Character for 3d Transition-Metal-Containing Molecules

(2011) Wanyi Jiang et al.   Journal of Chemical Theory and Computation

New electron correlation theories for transition metal chemistry

(2011) Konrad H. Marti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Widely Differing Photochemical Behavior in Related Octahedral {Ru-NO}6Compounds: Intramolecular Redox Isomerism of the Excited State Controlling the Photodelivery of NO

(2010) Ariel G. De Candia et al.   INORGANIC CHEMISTRY

Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations

(2010) Wataru Mizukami et al.   JOURNAL OF CHEMICAL PHYSICS

Metal complexes as photochemical nitric oxide precursors: Potential applications in the treatment of tumors

(2009) Alexis D. Ostrowski et al.   DALTON TRANSACTIONS

Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds

(2008) Samuel Fux et al.   CHEMICAL PHYSICS LETTERS

Obtaining the two-body density matrix in the density matrix renormalization group method

(2008) Dominika Zgid et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene

(2008) Debashree Ghosh et al.   JOURNAL OF CHEMICAL PHYSICS

The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space

(2008) Dominika Zgid et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

(2008) André Severo Pereira Gomes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Embedding a multideterminantal wave function in an orbital-free environment

(2008) Tomasz A. Wesołowski   PHYSICAL REVIEW A

Photoactive ruthenium nitrosyls: Effects of light and potential application as NO donors

(2007) Michael J. Rose et al.   COORDINATION CHEMISTRY REVIEWS