Giovanni Scalmani

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 14

Top Topics

Density Functional Theory

Acute Heart Failure

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry letters

Physical chemistry chemical physics : PCCP

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Hanwei Li, Maryam Mansoori Kermani, Alistar Ottochian, Orlando Crescenzi, Benjamin G Janesko, Donald G Truhlar, Giovanni Scalmani, Michael J Frisch, Ilaria Ciofini, Carlo Adamo
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry? Journal of the American Chemical Society (2024)
Hanwei Li, Maryam Mansoori Kermani, Alistar Ottochian, Orlando Crescenzi, Benjamin G Janesko, Donald G Truhlar, Giovanni Scalmani, Michael J Frisch, Ilaria Ciofini, Carlo Adamo
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry? Journal of the American Chemical Society 146 (10) (2024)
Michele Nottoli, Edoardo Vanich, Lorenzo Cupellini, Giovanni Scalmani, Chiara Pelosi, Filippo Lipparini
Importance of Polarizable Embedding for Computing Optical Rotation: The Case of Camphor in Ethanol. The journal of physical chemistry letters 15 (31) (2024)
Hanwei Li, Éric Brémond, Juan Carlos Sancho-García, Ángel José Pérez-Jiménez, Giovanni Scalmani, Michael J Frisch, Carlo Adamo
Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem. Physical chemistry chemical physics : PCCP 26 (10) (2024)
Hanwei Li, Éric Brémond, Juan Carlos Sancho-García, Ángel José Pérez-Jiménez, Giovanni Scalmani, Michael J Frisch, Carlo Adamo
Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem. Physical chemistry chemical physics : PCCP (2024)
Michele Nottoli, Edoardo Vanich, Lorenzo Cupellini, Giovanni Scalmani, Chiara Pelosi, Filippo Lipparini
Importance of Polarizable Embedding for Computing Optical Rotation: The Case of Camphor in Ethanol. The journal of physical chemistry letters (2024)
Edward N Brothers, Ashfaq A Bengali, Giovanni Scalmani, Benjamin G Janesko, Pragya Verma, Donald G Truhlar, Michael J Frisch
Comparing Density Functional Theory Metal-Ligand Bond Dissociation Enthalpies with Experimental Solution-Phase Enthalpies of Activation for Bond Dissociation. The journal of physical chemistry. A (2023)
Siriluk Kanchanakungwankul, Pragya Verma, Benjamin G Janesko, Giovanni Scalmani, Michael J Frisch, Donald G Truhlar
M11pz: A Nonlocal Meta Functional with Zero Hartree-Fock Exchange and with Broad Accuracy for Chemical Energies and Structures. Journal of chemical theory and computation (2023)
Maryam Mansoori Kermani, Hanwei Li, Alistar Ottochian, Orlando Crescenzi, Benjamin G Janesko, Giovanni Scalmani, Michael J Frisch, Ilaria Ciofini, Carlo Adamo, Donald G Truhlar
Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules. The journal of physical chemistry letters (2023)
Giordano Mancini, Marco Fusè, Filippo Lipparini, Michele Nottoli, Giovanni Scalmani, Vincenzo Barone
Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters. Journal of chemical theory and computation 18 (4) (2022)
Prachi Sharma, Andrew J Jenkins, Giovanni Scalmani, Michael J Frisch, Donald G Truhlar, Soumen Ghosh, Xiaosong Li
Exact-Two-Component Multiconfiguration Pair-Density Functional Theory. Journal of chemical theory and computation 18 (5) (2022)
Ciro Achille Guido, Amara Chrayteh, Giovanni Scalmani, Benedetta Mennucci, Denis Jacquemin
Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models. Journal of chemical theory and computation 17 (8) (2021)
Giovanni Scalmani, Michael J Frisch, Benjamin G Janesko
Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients. The Journal of chemical physics 153 (16) (2020)
Benjamin G Janesko, Emil Proynov, Giovanni Scalmani, Michael J Frisch
Long-range-corrected Rung 3.5 density functional approximations. The Journal of chemical physics 148 (10) (2018)