Articoli con mandati relativi all'accesso pubblico - Michael J. FrischUlteriori informazioni
Non disponibili pubblicamente: 16
Charge transfer excitations in TDDFT: A ghost‐hunter index
M Campetella, F Maschietto, MJ Frisch, G Scalmani, I Ciofini, C Adamo
Journal of Computational Chemistry 38 (25), 2151-2156, 2017
Mandati: European Commission
Computational protocol for modeling thermochromic molecular crystals: salicylidene aniline as a case study
D Presti, F Labat, A Pedone, MJ Frisch, HP Hratchian, I Ciofini, ...
Journal of chemical theory and computation 10 (12), 5577-5585, 2014
Mandati: Governo Italiano
Relativistic two-component multireference configuration interaction method with tunable correlation space
H Hu, AJ Jenkins, H Liu, JM Kasper, MJ Frisch, X Li
Journal of Chemical Theory and Computation 16 (5), 2975-2984, 2020
Mandati: US Department of Energy
Variational relativistic two-component complete-active-space self-consistent field method
AJ Jenkins, H Liu, JM Kasper, MJ Frisch, X Li
Journal of Chemical Theory and Computation 15 (5), 2974-2982, 2019
Mandati: US National Science Foundation, US Department of Energy
On the driving force of the excited-state proton shuttle in the green fluorescent protein: A time-dependent density functional theory (TD-DFT) study of the intrinsic reaction path
A Petrone, P Cimino, G Donati, HP Hratchian, MJ Frisch, N Rega
Journal of chemical theory and computation 12 (10), 4925-4933, 2016
Mandati: Governo Italiano
Comparative study of nonhybrid density functional approximations for the prediction of 3d transition metal thermochemistry
JJ Determan, K Poole, G Scalmani, MJ Frisch, BG Janesko, AK Wilson
Journal of chemical theory and computation 13 (10), 4907-4913, 2017
Mandati: US National Science Foundation
How are the charge transfer descriptors affected by the quality of the underpinning electronic density?
F Maschietto, M Campetella, MJ Frisch, G Scalmani, C Adamo, I Ciofini
Journal of Computational Chemistry 39 (12), 735-742, 2018
Mandati: European Commission
Investigating the optical properties of BOIMPY dyes using ab initio tools
B Le Guennic, G Scalmani, MJ Frisch, AD Laurent, D Jacquemin
Physical Chemistry Chemical Physics 19 (16), 10554-10561, 2017
Mandati: European Commission
Quantifying electron delocalization in electrides
BG Janesko, G Scalmani, MJ Frisch
Journal of Chemical Theory and Computation 12 (1), 79-91, 2016
Mandati: US National Science Foundation
Exact-two-component multiconfiguration pair-density functional theory
P Sharma, AJ Jenkins, G Scalmani, MJ Frisch, DG Truhlar, L Gagliardi, ...
Journal of Chemical Theory and Computation 18 (5), 2947-2954, 2022
Mandati: US Department of Defense
Electron delocalization range in atoms and on molecular surfaces
BG Janesko, KB Wiberg, G Scalmani, MJ Frisch
Journal of chemical theory and computation 12 (7), 3185-3194, 2016
Mandati: US National Science Foundation
Fixed-node, importance-sampling diffusion Monte Carlo for vibrational structure with accurate and compact trial states
IW Bulik, MJ Frisch, PH Vaccaro
Journal of chemical theory and computation 14 (3), 1554-1563, 2018
Mandati: US National Science Foundation
Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density
BG Janesko, G Scalmani, MJ Frisch
Molecular Physics 117 (9-12), 1226-1241, 2019
Mandati: US National Science Foundation
Three-body dispersion corrections to the spherical atom model: the PFD-3B density functional
GA Petersson, MJ Frisch, F Dobek, B Zulueta
The Journal of Physical Chemistry A 124 (49), 10296-10311, 2020
Mandati: US National Science Foundation, US Department of Defense
Improved geometries and frequencies with the PFD-3B DFT method
JM Breslin, MJ Frisch, GA Petersson
The Journal of Physical Chemistry A 126 (34), 5814-5820, 2022
Mandati: US National Science Foundation, US Department of Defense
Comparing Density Functional Theory Metal–Ligand Bond Dissociation Enthalpies with Experimental Solution-Phase Enthalpies of Activation for Bond Dissociation
EN Brothers, AA Bengali, G Scalmani, BG Janesko, P Verma, DG Truhlar, ...
The Journal of Physical Chemistry A 127 (46), 9695-9704, 2023
Mandati: US National Science Foundation
Disponibili pubblicamente: 25
Two-component noncollinear time-dependent spin density functional theory for excited state calculations
F Egidi, S Sun, JJ Goings, G Scalmani, MJ Frisch, X Li
Journal of Chemical Theory and Computation 13 (6), 2591-2603, 2017
Mandati: US National Science Foundation, US Department of Energy
Direct atomic-orbital-based relativistic two-component linear response method for calculating excited-state fine structures
F Egidi, JJ Goings, MJ Frisch, X Li
Journal of chemical theory and computation 12 (8), 3711-3718, 2016
Mandati: US National Science Foundation, US Department of Energy
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings
D Loco, L Lagardere, GA Cisneros, G Scalmani, M Frisch, F Lipparini, ...
Chemical science 10 (30), 7200-7211, 2019
Mandati: US National Institutes of Health, European Commission, Agence Nationale de …
Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations
JJ Goings, M Caricato, MJ Frisch, X Li
The Journal of chemical physics 141 (16), 2014
Mandati: US Department of Energy
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