G. Li Manni

发表

Multiconfiguration Pair-Density Functional Theory.

Rebecca K. Carlson, J. Olsen, D. Truhlar, 2014, Journal of chemical theory and computation.

Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems

A. Alavi, G. Li Manni, Werner Dobrautz, 2020, Journal of chemical theory and computation.

Foundation of Multi‐Configurational Quantum Chemistry

Dongxia Ma, G. Li Manni, Werner Dobrautz, 2020 .

Molecular-Level Characterization of Heterogeneous Catalytic Systems by Algorithmic Time Dependent Monte Carlo

R. Cortese, F. Ferrante, G. Barone, 2009 .

Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes

A. Alavi, G. Li Manni, Werner Dobrautz, 2020, The journal of physical chemistry. A.

Modeling magnetic interactions in high-valent trinuclear [Mn3(IV)O4]4+ complexes through highly compressed multi-configurational wave functions.

G. Li Manni, 2021, Physical chemistry chemical physics : PCCP.

Chemical insights into the electronic structure of Fe( II ) porphyrin using FCIQMC , DMRG , and generalized active spaces

A. Alavi, G. Li Manni, L. Freitag, 2020, International Journal of Quantum 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.

Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems

A. Alavi, G. Li Manni, Werner Dobrautz, 2019, Journal of chemical theory and computation.

FCIQMC-Tailored Distinguishable Cluster Approach: Open-Shell Systems

A. Alavi, D. Kats, G. Li Manni, 2022, Journal of chemical theory and computation.

Comment on "Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2(+)), and anionic (Fe2(-)) species" [J. Chem. Phys. 142, 244304 (2015)].

Chad E. Hoyer, D. Truhlar, L. Gagliardi, 2016, The Journal of chemical physics.

Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics.

Rebecca K. Carlson, D. Truhlar, L. Gagliardi, 2016, Journal of chemical theory and computation.

Correction to Multiconfiguration Pair-Density Functional Theory.

Rebecca K. Carlson, J. Olsen, D. Truhlar, 2016, Journal of chemical theory and computation.

Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters

A. Alavi, G. Li Manni, Werner Dobrautz, 2021, Journal of chemical theory and computation.

Oxidative stretching of metal-metal bonds to their limits.

R. Clérac, J. Berry, L. Gagliardi, 2014, Inorganic chemistry.

Assessing metal-metal multiple bonds in Cr-Cr, Mo-Mo, and W-W compounds and a hypothetical U-U compound: a quantum chemical study comparing DFT and multireference methods.

J. Berry, L. Gagliardi, G. Li Manni, 2012, Chemistry.

Computational insights into uranium complexes supported by redox-active α-diimine ligands.

L. Gagliardi, M. Hall, G. Li Manni, 2012, Inorganic chemistry.

Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study.

Giovanni Li Manni, Laura Gagliardi, Dongxia Ma, 2015, Journal of chemical theory and computation.

OpenMolcas: From source code to insight.

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

A two-coordinate manganese(0) complex with an unsupported Mn-Mg bond: allowing access to low coordinate homo- and heterobimetallic compounds.

Chad E. Hoyer, D. Murphy, L. Gagliardi, 2014, Journal of the American Chemical Society.

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.

Donald G Truhlar, Giovanni Li Manni, Laura Gagliardi, 2017, Accounts of chemical research.

The generalized active space concept in multiconfigurational self-consistent field methods.

Giovanni Li Manni, Laura Gagliardi, Dongxia Ma, 2011, The Journal of chemical physics.

Stochastic Generalized Active Space Self-Consistent Field: Theory and Application

K. Ghanem, G. Li Manni, Kai Guther, 2021, Journal of chemical theory and computation.

Resolution of Electronic States in Heisenberg Cluster Models within the Unitary Group Approach

D. Kats, G. Li Manni, Niklas Liebermann, 2023, Journal of chemical theory and computation.

Enhancement of superexchange due to synergetic breathing and hopping in corner-sharing cuprates

A. Alavi, Sandeep Sharma, O. Gunnarsson, 2021, Nature Physics.

Enhancement of superexchange due to synergetic breathing and hopping in corner-sharing cuprates

A. Alavi, Sandeep Sharma, O. Gunnarsson, 2021, Nature Physics.

Combined unitary and symmetric group approach applied to low-dimensional Heisenberg spin systems

A. Alavi, D. Kats, G. Li Manni, 2021, Physical review B.

Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach

A. Alavi, D. Kats, G. Li Manni, 2022, The journal of physical chemistry. A.

Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins.

Ali Alavi, Giovanni Li Manni, Simon D Smart, 2016, Journal of chemical theory and computation.

Understanding the Mechanism Stabilizing Intermediate Spin States in Fe(II)-Porphyrin.

Ali Alavi, Giovanni Li Manni, A. Alavi, 2017, The journal of physical chemistry. A.

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.

Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

Donald G Truhlar, Giovanni Li Manni, Laura Gagliardi, 2015, Journal of chemical theory and computation.

Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions.

Giovanni Li Manni, Jeppe Olsen, Laura Gagliardi, 2016, Journal of chemical theory and computation.

Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins

Ali Alavi, Daniel Kats, Giovanni Li Manni, 2019, Journal of chemical theory and computation.

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.

Magnetic Interactions in a [Co(II)3Er(III)(OR)4] Model Cubane through Forefront Multiconfigurational Methods

S. Luber, G. Li Manni, R. Han, 2023, Journal of chemical theory and computation.

Strong correlation treated via effective hamiltonians and perturbation theory.

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

Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study.

K. Vogiatzis, L. Gagliardi, Dongxia Ma, 2015, Journal of chemical theory and computation.