Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

A Non-sandwiched Macrocyclic Monolanthanide Single-Molecule Magnet: The Key Role of Axiality

(2011) Humphrey L. C. Feltham et al.   CHEMISTRY-A EUROPEAN JOURNAL

Strong correlation treated via effective hamiltonians and perturbation theory

(2011) Giovanni Li Manni et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic Theoretical Investigation on the Light Emitter of Firefly

(2011) Shu-Feng Chen et al.   Journal of Chemical Theory and Computation

Large-Scale Semidefinite Programming for Many-Electron Quantum Mechanics

(2011) David A. Mazziotti   PHYSICAL REVIEW LETTERS

Computational Photobiology and Beyond

(2010) Igor Schapiro et al.   AUSTRALIAN JOURNAL OF CHEMISTRY

Electronic structure and chemical bonding in W2 molecule

(2010) Antonio Carlos Borin et al.   CHEMICAL PHYSICS LETTERS

Photophysics and photostability of adenine in aqueous solution: A theoretical study

(2010) Valdemir Ludwig et al.   CHEMICAL PHYSICS LETTERS

On the Analysis of the Cr−Cr Multiple Bond in Several Classes of Dichromium Compounds

(2010) G. La Macchia et al.   INORGANIC CHEMISTRY

Copper Corroles: the Question of Noninnocence

(2010) Kristine Pierloot et al.   INORGANIC CHEMISTRY

An efficient recursive algorithm to compute wave function optimization gradients for the graphically contracted function method

(2010) Ron Shepard et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Constrained-pairing mean-field theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree–Fock theory

(2010) Takashi Tsuchimochi et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12

(2010) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models

(2010) Steven Vancoillie et al.   Journal of Chemical Theory and Computation

Theoretical studies on the low-lying electronic states of the diazomethyl (HCNN) radical and its ions

(2010) Yue-Jie Liu et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

On the Light-Driven Isomerization of a Model Asymmetric Molecular Rotor: Conformations and Conical Intersections of 2-Cyclopentylidene-tetrahydrofuran

(2010) Mariana Assmann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermochemistry and UV Spectroscopy of Alkyl Peroxynitrates

(2010) Cristian Buendía-Atencio et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multireference Ab Initio Calculations ofgtensors for Trinuclear Copper Clusters in Multicopper Oxidases

(2010) Steven Vancoillie et al.   JOURNAL OF PHYSICAL CHEMISTRY B

DFT and CASPT2 Analysis of Polymetallic Uranium Nitride and Oxide Complexes: How Theory Can Help When X-Ray Analysis Is Inadequate

(2010) Tanya K. Todorova et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conical intersection dynamics of the primary photoisomerization event in vision

(2010) Dario Polli et al.   NATURE

Comparison of the non-radiative decay mechanisms of 4-pyrimidinone and uracil: an ab initio study

(2010) Vassil B. Delchev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the photoproduction of DNA/RNA cyclobutane pyrimidine dimers

(2010) Israel González-Ramírez et al.   THEORETICAL CHEMISTRY ACCOUNTS

A CASSCF/CASPT2 approach to the decomposition of thiazole-substituted dioxetanone: Substitution effects and charge-transfer induced electron excitation

(2009) Fengyi Liu et al.   CHEMICAL PHYSICS LETTERS

Bonding Trends in Molecular Compounds of Lanthanides: The Double-Bonded Carbene Cations LnCH2+(Ln=Sc, Y, La–Lu)

(2009) Björn O. Roos et al.   CHEMISTRY-A EUROPEAN JOURNAL

Systematic truncation of the virtual space in multiconfigurational perturbation theory

(2009) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

What zeroth-order Hamiltonian for CASPT2 adiabatic energetics of Fe(II)N6 architectures?

(2009) Mikaël Kepenekian et al.   JOURNAL OF CHEMICAL PHYSICS

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

(2009) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Excited state surfaces in density functional theory: A new twist on an old problem

(2009) Paul Wiggins et al.   JOURNAL OF CHEMICAL PHYSICS

Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo

(2009) P. B. Coto et al.   Journal of Chemical Theory and Computation

What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2with a Cu(I)-α-Ketocarboxylate

(2009) Stefan M. Huber et al.   Journal of Chemical Theory and Computation

MOLCAS 7: The Next Generation

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

Are the five natural DNA/RNA base monomers a good choice from natural selection?

(2009) Luis Serrano-Andrés et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS

Theoretical Study on the Predissociation Mechanism of CO2+(C2Σg+)

(2009) Qingyong Meng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photophysics of the π,π* and n,π* States of Thymine: MS-CASPT2 Minimum-Energy Paths and CASSCF on-the-Fly Dynamics

(2009) David Asturiol et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Description of the Structure and Magnetic Properties of Nitroxide−Cu(II)−Nitroxide Spin Triads by Means of Multiconfigurational Ab Initio Calculations

(2009) Steven Vancoillie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photoinduced Proton Transfer as a Possible Mechanism for Highly Efficient Excited-State Deactivation in Proteins

(2009) Marco Marazzi et al.   Journal of Physical Chemistry Letters

Theoretical Study of the Chemiluminescent Decomposition of Dioxetanone

(2009) Fengyi Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrostatic Control of the Photoisomerization Efficiency and Optical Properties in Visual Pigments: On the Role of Counterion Quenching

(2009) Gaia Tomasello et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Deciphering Low Energy Deactivation Channels in Adenine

(2009) Irene Conti et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational Perturbation Method

(2009) Isabelle Navizet et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic structure and chemical bonding in the ground states of Tc2 and Re2

(2009) Antonio Carlos Borin et al.   MOLECULAR PHYSICS

Ab initio investigation of the non-collinear magnetic structure and the lowest magnetic excitations in dysprosium triangles

(2009) Liviu Ungur et al.   NEW JOURNAL OF CHEMISTRY

Ultrafast Asynchronous Concerted Excited-State Intramolecular Proton Transfer and Photodecarboxylation ofo-Acetylphenylacetic Acid Explored by Combined CASPT2 and CASSCF Studies

(2009) Lina Ding et al.   ORGANIC LETTERS

Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons

(2009) Abdul Rehaman Moughal Shahi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DNA nucleobase properties and photoreactivity: Modeling environmental effects

(2009) Daniel Roca-Sanjuán et al.   PURE AND APPLIED CHEMISTRY

A CASSCF/CASPT2 study on the low-lying excited states of HSiCN, HSiNC and their ions

(2009) Zeng-Xia Zhao et al.   THEORETICAL CHEMISTRY ACCOUNTS

A multiconfigurational perturbation theory study of the electronic structure and EPR g values of an oxomolybdenum enzyme model complex

(2009) Steven Vancoillie et al.   THEORETICAL CHEMISTRY ACCOUNTS

Modeling hole transfer in DNA. II. Molecular basis of charge transport in the DNA chain

(2009) Daniel Roca-Sanjuán et al.   THEORETICAL CHEMISTRY ACCOUNTS

Density fitting with auxiliary basis sets from Cholesky decompositions

(2009) Thomas Bondo Pedersen et al.   THEORETICAL CHEMISTRY ACCOUNTS

Rydberg or Valence? The Long-Standing Question in the UV Absorption Spectrum of 1,1′-Bicyclohexylidene

(2008) Guillermo Pérez-Hernández et al.   CHEMPHYSCHEM

Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds

(2008) Giovanni La Macchia et al.   INORGANIC CHEMISTRY

Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters

(2008) Konrad H. Marti et al.   JOURNAL OF CHEMICAL PHYSICS

Excited states of the water molecule: Analysis of the valence and Rydberg character

(2008) Mercedes Rubio 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

Analytic derivatives for the Cholesky representation of the two-electron integrals

(2008) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

(2008) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications

(2008) Ben Swerts et al.   Journal of Chemical Theory and Computation

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

(2008) Francesco Aquilante et al.   Journal of Chemical Theory and Computation

Theoretical investigation of anthracene-9,10-endoperoxide vertical singlet and triplet excitation spectra

(2008) Inés Corral et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Two-Dimensional Wavepacket Study of the Nonadiabatic Dynamics of CH2BrCl

(2008) Tamás Rozgonyi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

MulticonfigurationalgTensor Calculations as a Probe for the Covalency of the Copper−Ligand Bonds in Copper(II) Complexes:  [CuCl4]2-, [Cu(NH3)4]2+, and Plastocyanin

(2008) Steven Vancoillie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Insight into the Intrinsic Ultrafast Formation of Cyclobutane Pyrimidine Dimers in UV-Irradiated DNA: Thymine versus Cytosine

(2008) Juan José Serrano-Pérez et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Three-State Model for the Photophysics of Guanine

(2008) Luis Serrano-Andrés et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism of Efficient Firefly Bioluminescence via Adiabatic Transition State and Seam of Sloped Conical Intersection

(2008) Lung Wa Chung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Basis of DNA Photodimerization: Intrinsic Production of Cyclobutane Cytosine Dimers

(2008) Daniel Roca-Sanjuán et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Light-Induced Excited Spin State Trapping: Ab Initio Study of the Physics at the Molecular Level

(2008) Nicolas Suaud et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Multistate Photo-Induced Relaxation and Photoisomerization Ability of Fumaramide Threads: A Computational and Experimental Study

(2008) Piero Altoè et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds

(2008) A. Sinicropi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes

(2007) Núria Queralt et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Regulation Mechanism of Spin−Orbit Coupling in Charge-Transfer-Induced Luminescence of Imidazopyrazinone Derivatives

(2007) Hiroshi Isobe et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY