F. Aquilante

发表

Calculation of protein-ligand interaction energies by a fragmentation approach combining high-level quantum chemistry with classical many-body effects.

Francesco Aquilante, Pär Söderhjelm, Ulf Ryde, 2009, The journal of physical chemistry. B.

Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals.

R. Lindh, F. Aquilante, T. B. Pedersen, 2007, The Journal of chemical physics.

What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate.

C. Cramer, L. Gagliardi, F. Aquilante, 2009, Journal of chemical theory and computation.

Modern quantum chemistry with [Open]Molcas.

Mickaël G. Delcey, P. Malmqvist, M. Vacher, 2020, The Journal of chemical physics.

The cis-[Ru(II)(bpy)2(H2O)2]2+ water-oxidation catalyst revisited.

C. Cramer, R. C. Rocha, A. Llobet, 2010, Angewandte Chemie.

A theoretical investigation of valence and Rydberg electronic states of acrolein.

B. Roos, V. Barone, F. Aquilante, 2003 .

Coupled Cluster and Møller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions.

Jonas Boström, Roland Lindh, Francesco Aquilante, 2012, Journal of chemical theory and computation.

Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections.

Roland Lindh, Francesco Aquilante, Thomas Bondo Pedersen, 2016, Journal of chemical theory and computation.

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

Roland Lindh, Francesco Aquilante, Daniel Roca-Sanjuán, 2012 .

Bond length and bond order in one of the shortest Cr-Cr bonds.

B. Roos, V. Veryazov, L. Gagliardi, 2008, Inorganic chemistry.

On the analysis of the Cr-Cr multiple bond in several classes of dichromium compounds.

B. Roos, L. Gagliardi, F. Aquilante, 2010, Inorganic chemistry.

Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr2 Potential Energy Surface.

J. M. Ugalde, F. Aquilante, F. Ruipérez, 2011, Journal of chemical theory and computation.

Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods.

U. Ryde, L. Rulíšek, F. Aquilante, 2009, The journal of physical chemistry. B.

Accurate Electronic Properties and Intercalation Voltages of Olivine-Type Li-Ion Cathode Materials from Extended Hubbard Functionals

N. Marzari, M. Cococcioni, I. Timrov, 2022, PRX Energy.

Generating Cu(II)-oxyl/Cu(III)-oxo species from Cu(I)-alpha-ketocarboxylate complexes and O2: in silico studies on ligand effects and C-H-activation reactivity.

C. Cramer, W. Tolman, L. Gagliardi, 2009, Chemistry.

Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6](2+) (M = Fe, Co).

A. Hauser, F. Aquilante, L. M. Lawson Daku, 2012, Journal of chemical theory and computation.

MOLCAS 7: The Next Generation

FRANCESCO AQUILANTE, LUCA DE VICO, NICOLAS FERRÉ, 2010, J. Comput. Chem..

OpenMolcas: From source code to insight.

Sebastian Mai, Philipp Marquetand, Donald G Truhlar, 2019, Journal of chemical theory and computation.

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2016, J. Comput. Chem..

Molcas 8: MOLCAS 8: New Capabilities for Multiconﬁgurational Quantum Chemical Calculations across the Periodic Table.

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2015 .

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

Roland Lindh, Francesco Aquilante, Thomas Bondo Pedersen, 2014, The Journal of chemical physics.

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

Francesco Aquilante, Thomas Bondo Pedersen, Abhik Ghosh, 2008, Journal of chemical theory and computation.

First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order.

Andreas Dreuw, Francesco Aquilante, Alexander Zech, 2016, The Journal of chemical physics.

Orthogonality of embedded wave functions for different states in frozen-density embedding theory.

Francesco Aquilante, Alexander Zech, Tomasz A Wesolowski, 2015, The Journal of chemical physics.

Self-consistency in frozen-density embedding theory based calculations.

Francesco Aquilante, T. Wesołowski, F. Aquilante, 2011, The Journal of chemical physics.

p-Benzoquinone in aqueous solution: Stark shifts in spectra, asymmetry in solvent structure.

F. Aquilante, A. Ohrn, 2007, Physical chemistry chemical physics : PCCP.

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

Roland Lindh, Francesco Aquilante, Thomas Bondo Pedersen, 2008, The Journal of chemical physics.

Unbiased auxiliary basis sets for accurate two-electron integral approximations.

Roland Lindh, Francesco Aquilante, Thomas Bondo Pedersen, 2007, The Journal of chemical physics.

Systematic truncation of the virtual space in multiconfigurational perturbation theory.

Francesco Aquilante, Thomas Bondo Pedersen, Laura Gagliardi, 2009, The Journal of chemical physics.

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

N. Marzari, M. Cococcioni, I. Timrov, 2020, Physical Review B.

Cholesky Decomposition Techniques in Electronic Structure Theory

Roland Lindh, Francesco Aquilante, Thomas Bondo Pedersen, 2011 .

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

Roland Lindh, Francesco Aquilante, Thomas Bondo Pedersen, 2009, The Journal of chemical physics.

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

Roland Lindh, Francesco Aquilante, Thomas Bondo Pedersen, 2008, The Journal of chemical physics.

Multiconfigurational Second-Order Perturbation Theory with Frozen Natural Orbitals Extended to the Treatment of Photochemical Problems.

Francesco Aquilante, Marco Garavelli, F. Aquilante, 2015, Journal of chemical theory and computation.

New Approaches to Large-Scale Electronic Structure Calculations

F. Aquilante, 2007 .

SplitGAS Method for Strong Correlation and the Challenging Case of Cr2.

Francesco Aquilante, Giovanni Li Manni, Jeppe Olsen, 2013, Journal of chemical theory and computation.

Analytical gradients of the state-average complete active space self-consistent field method with density fitting.

Roland Lindh, Francesco Aquilante, Thomas Bondo Pedersen, 2015, The Journal of chemical physics.

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

Mickaël G. Delcey, R. Lindh, M. Reiher, 2015, Physical chemistry chemical physics : PCCP.

Density fitting with auxiliary basis sets from Cholesky decompositions

Roland Lindh, Francesco Aquilante, Thomas Bondo Pedersen, 2009 .

Fast noniterative orbital localization for large molecules.

Francesco Aquilante, Thomas Bondo Pedersen, Henrik Koch, 2006, The Journal of chemical physics.

Homogeneity properties of the embedding potential in frozen-density embedding theory

Francesco Aquilante, Alexander Zech, Tomasz Adam Wesolowski, 2016 .

Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals

Pavel Hobza, Francesco Aquilante, Miroslav Urban, 2011 .

Analytical Gradients of the Second-Order Moller-Plesset Energy Using Cholesky Decompositions

Jonas Boström, Roland Lindh, Francesco Aquilante, 2014 .

Quartic scaling evaluation of canonical scaled opposite spin second-order Møller Plesset correlation energy using Cholesky decompositions

Francesco Aquilante, Thomas Bondo Pedersen, F. Aquilante, 2007 .

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2023, Journal of chemical theory and computation.

A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates.

L. De Vico, O. Kühn, F. Aquilante, 2023, Journal of chemical theory and computation.

Converging many-body correlation energies by means of sequence extrapolation.

F. Aquilante, M. Garavelli, J. Segarra‐Martí, 2018, The Journal of chemical physics.

Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry

Roland Lindh, Francesco Aquilante, Thomas Bondo Pedersen, 2017 .

MOLCAS—a software for multiconfigurational quantum chemistry calculations

Roland Lindh, Francesco Aquilante, Thomas Bondo Pedersen, 2013 .

Strong correlation treated via effective hamiltonians and perturbation theory.

L. Gagliardi, F. Aquilante, G. Li Manni, 2011, The Journal of chemical physics.

Computation of the acetone ultraviolet spectrum in gas phase and in aqueous solution by a mixed discrete/continuum model

V. Barone, M. Cossi, F. Aquilante, 2003 .

Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies.

Jonas Boström, Roland Lindh, Francesco Aquilante, 2010, Journal of chemical theory and computation.

Attractive electron–electron interactions within robust local fitting approximations

Patrick Merlot, Thomas Kjærgaard, Trygve Helgaker, 2013, J. Comput. Chem..

Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations.

Jonas Boström, Roland Lindh, Francesco Aquilante, 2013, Journal of chemical theory and computation.

The allyl radical revisited: a theoretical study of the electronic spectrum

Kasper P. Jensen, B. Roos, F. Aquilante, 2003 .

A two‐scale approach to electron correlation in multiconfigurational perturbation theory

Francesco Aquilante, Daniel Roca-Sanjuán, Pooria Farahani, 2014, J. Comput. Chem..

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

B. Roos, P. Malmqvist, Abhik Ghosh, 2008, Journal of chemical theory and computation.

MOLCAS 7: The Next Generation

B. Roos, P. Malmqvist, L. Serrano-Andrés, 2010, J. Comput. Chem..

Orthogonality of embedded wave functions for different states in frozen-density embedding theory.

T. Wesołowski, F. Aquilante, Alexander Zech, 2015, The Journal of chemical physics.

Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6](2+) (M = Fe, Co).

A. Hauser, F. Aquilante, L. M. Lawson Daku, 2012, Journal of chemical theory and computation.

Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions.

Jonas Boström, Roland Lindh, Francesco Aquilante, 2009, Journal of chemical theory and computation.

The cis-[Ru(II)(bpy)2(H2O)2]2+ water-oxidation catalyst revisited.

C. Cramer, R. C. Rocha, A. Llobet, 2010, Angewandte Chemie.