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Scalmani, Giovanni
143  Ergebnisse:
Personensuche X
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1

Modeling Multi-Step Organic Reactions: Can Density Function..:

Li, Hanwei ; Mansoori Kermani, Maryam ; Ottochian, Alistar...
Journal of the American Chemical Society.  146 (2024)  10 - p. 6721-6732 , 2024
Link: https://doi.org/10.1021/..
 
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2

Axial–equatorial equilibrium in substituted cyclohexanes: a..:

Li, Hanwei ; Brémond, Eric ; Sancho-García, Juan Carlos...
Physical Chemistry Chemical Physics.  26 (2024)  10 - p. 8094-8105 , 2024
Link: https://doi.org/10.1039/..
 
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3

Importance of Polarizable Embedding for Computing Optical R..:

Nottoli, Michele ; Vanich, Edoardo ; Cupellini, Lorenzo...
The Journal of Physical Chemistry Letters.  , 2024
Link: https://doi.org/10.1021/..
 
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4

Barrier Heights for Diels–Alder Transition States Leading t..:

Kermani, Maryam Mansoori ; Li, Hanwei ; Ottochian, Alistar...
The Journal of Physical Chemistry Letters.  14 (2023)  29 - p. 6522-6531 , 2023
Link: https://doi.org/10.1021/..
 
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5

M11pz: A Nonlocal Meta Functional with Zero Hartree–Fock Ex..:

Kanchanakungwankul, Siriluk ; Verma, Pragya ; Janesko, Benjamin G....
Journal of Chemical Theory and Computation.  , 2023
Link: https://doi.org/10.1021/..
 
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6

Comparing Density Functional Theory Metal–Ligand Bond Disso..:

Brothers, Edward N. ; Bengali, Ashfaq A. ; Scalmani, Giovanni...
The Journal of Physical Chemistry A.  127 (2023)  46 - p. 9695-9704 , 2023
Link: https://doi.org/10.1021/..
 
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7

Exact-Two-Component Multiconfiguration Pair-Density Functio..:

Sharma, Prachi ; Jenkins, Andrew J. ; Scalmani, Giovanni...
Journal of Chemical Theory and Computation.  18 (2022)  5 - p. 2947-2954 , 2022
Link: https://doi.org/10.1021/..
 
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8

Molecular Dynamics Simulations Enforcing Nonperiodic Bounda..:

Mancini, Giordano ; Fusè, Marco ; Lipparini, Filippo...
Journal of Chemical Theory and Computation.  18 (2022)  4 - p. 2479-2493 , 2022
Link: https://doi.org/10.1021/..
 
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9

Assessing challenging intra‐ and inter‐molecular charge‐tra..:

Brémond, Éric ; Ottochian, Alistar ; Pérez‐Jiménez, Ángel José...
Journal of Computational Chemistry.  42 (2021)  14 - p. 970-981 , 2021
Link: https://doi.org/10.1002/..
 
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10

Simple Protocol for Capturing Both Linear-Response and Stat..:

Guido, Ciro A. ; Chrayteh, Amara ; Scalmani, Giovanni..
Journal of Chemical Theory and Computation.  17 (2021)  8 - p. 5155-5164 , 2021
Link: https://doi.org/10.1021/..
 
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11

Cover Image:

Brémond, Éric ; Ottochian, Alistar ; Pérez‐Jiménez, Ángel José...
Journal of Computational Chemistry.  42 (2021)  14 - p. , 2021
Link: https://doi.org/10.1002/..
 
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12

Double hybrids and time‐dependent density functional theory..:

Ottochian, Alistar ; Morgillo, Carmela ; Ciofini, Ilaria...
Journal of Computational Chemistry.  41 (2020)  13 - p. 1242-1251 , 2020
Link: https://doi.org/10.1002/..
 
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13

M11plus, a Range-Separated Hybrid Meta Functional Incorpora..:

Janesko, Benjamin G. ; Verma, Pragya ; Scalmani, Giovanni..
The Journal of Physical Chemistry Letters.  11 (2020)  8 - p. 3045-3050 , 2020
Link: https://doi.org/10.1021/..
 
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14

Calculation of magnetic properties with density functional ..:

Scalmani, Giovanni ; Frisch, Michael J. ; Janesko, Benjamin G.
The Journal of Chemical Physics.  153 (2020)  16 - p. , 2020
Link: https://doi.org/10.1063/..
 
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15

Towards large scale hybrid QM/MM dynamics of complex system..:

Loco, Daniele ; Lagardère, Louis ; Cisneros, Gérardo A....
Chemical Science.  10 (2019)  30 - p. 7200-7211 , 2019
Link: https://doi.org/10.1039/..
 
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