Exact-Two-Component Multiconfiguration Pair-Density Functional Theory

Authors: Sharma, Prachi, Jenkins, Andrew J., Scalmani, Giovanni, Frisch, Michael J., Truhlar, Donald G., Gagliardi, Laura, Li, Xiaosong

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 18(5):2947-2954

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Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters

Authors: Mancini, Giordano, Fusè, Marco, Lipparini, Filippo, Nottoli, Michele, Scalmani, Giovanni, Barone, Vincenzo

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 18(4):2479-2493

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Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models

Authors: Guido, Ciro A., Chrayteh, Amara, Scalmani, Giovanni, Mennucci, Benedetta, Jacquemin, Denis

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 17(8):5155-5164

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Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals

Authors: Brémond, Éric, Ottochian, Alistar, Pérez‐Jiménez, Ángel José, Ciofini, Ilaria, Scalmani, Giovanni, Frisch, Michael J., Sancho‐García, Juan Carlos, Adamo, Carlo

Source: Journal of computational chemistry. 42(14):970-981

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Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states

Authors: Ottochian, Alistar, Morgillo, Carmela, Ciofini, Ilaria, Frisch, Michael J., Scalmani, Giovanni, Adamo, Carlo

Source: Journal of computational chemistry. 41(13):1242-1251

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Importance of Polarizable Embedding for Computing Optical Rotation: The Case of Camphor in Ethanol.

Authors: Nottoli, Michele, Vanich, Edoardo, Cupellini, Lorenzo, Scalmani, Giovanni, Pelosi, Chiara, Lipparini, Filippo

Source: Journal of Physical Chemistry Letters; 8/8/2024, Vol. 15 Issue 31, p7992-7999, 8p

Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model

Authors: Nottoli, Michele, Stamm, Benjamin, Scalmani, Giovanni, Lipparini, Filippo

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 15(11):6061-6073

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M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications

Authors: Verma, Pragya, Janesko, Benjamin G., Wang, Ying, He, Xiao, Scalmani, Giovanni, Frisch, Michael J., Truhlar, Donald G.

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 15(9):4804-4815

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Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density

Authors: Janesko, Benjamin G., Scalmani, Giovanni, Frisch, Michael J.

Source: Molecular physics. 117(9-12):1226-1241

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Excited State Dipole Moments in Solution: Comparison between State-Specific and Linear-Response TD-DFT Values

Authors: Guido, Ciro Achille, Mennucci, Benedetta, Scalmani, Giovanni, Jacquemin, Denis

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 14(3):1544-1553

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Density-Dependent Formulation of Dispersion—Repulsion Interactions in Hybrid Multiscale Quantum/Molecular Mechanics (QM/MM) Models

Authors: Curutchet, Carles, Cupellini, Lorenzo, Kongsted, Jacob, Corni, Stefano, Frediani, Luca, Steindal, Arnfinn Hykkerud, Guido, Ciro A., Scalmani, Giovanni, Mennucci, Benedetta

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 14(3):1671-1681

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Axial–equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem.

Authors: Li, Hanwei, Brémond, Eric, Sancho-García, Juan Carlos, Pérez-Jiménez, Ángel José, Scalmani, Giovanni, Frisch, Michael J., Adamo, Carlo

Source: Physical Chemistry Chemical Physics (PCCP); 3/14/2024, Vol. 26 Issue 10, p8094-8105, 12p

Cover Image

Authors: Brémond, Éric, Ottochian, Alistar, Pérez‐Jiménez, Ángel José, Ciofini, Ilaria, Scalmani, Giovanni, Frisch, Michael J., Sancho‐García, Juan Carlos, Adamo, Carlo

Source: Journal of computational chemistry. 42(14)

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Accurate Excited-State Geometries: A CASPT2 and Coupled-Cluster Reference Database for Small Molecules

Authors: Budzák, Šimon, Scalmani, Giovanni, Jacquemin, Denis

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 13(12):6237-6252

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Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry

Authors: Determan, John J., Poole, Katelyn, Scalmani, Giovanni, Frisch, Michael J., Janesko, Benjamin G., Wilson, Angela K.

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 13(10):4907-4913

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Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems

Authors: Giovannini, Tommaso, Olszówka, Marta, Egidi, Franco, Cheeseman, James R., Scalmani, Giovanni, Cappelli, Chiara

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 13(9):4421-4435

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Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route

Authors: Egidi, Franco, Williams-Young, David B., Baiardi, Alberto, Bloino, Julien, Scalmani, Giovanni, Frisch, Michael J., Li, Xiaosong, Barone, Vincenzo

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 13(6):2789-2803

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Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations

Authors: Egidi, Franco, Sun, Shichao, Goings, Joshua J., Scalmani, Giovanni, Frisch, Michael J., Li, Xiaosong

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 13(6):2591-2603

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Charge transfer excitations in TDDFT: A ghost‐hunter index

Authors: Campetella, Marco, Maschietto, Federica, Frisch, Mike J., Scalmani, Giovanni, Ciofini, Ilaria, Adamo, Carlo

Source: Journal of computational chemistry. 38(25):2151-2156

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Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients.

Authors: Scalmani, Giovanni¹ (AUTHOR), Frisch, Michael J.¹ (AUTHOR), Janesko, Benjamin G.² (AUTHOR) b.janesko@tcu.edu

Source: Journal of Chemical Physics. 10/28/2020, Vol. 153 Issue 16, p1-11. 11p.

Subject Terms: *MAGNETIC properties, *OPTICAL rotatory dispersion, *SINGLE molecule magnets, *ATOMIC orbitals, *DENSITY functional theory