Общедоступные статьи - Leonardo BernasconiПодробнее...
1 статья недоступна нигде
Catalytic properties of the ferryl ion in the solid state: a computational review
F Saiz, L Bernasconi
Catalysis Science & Technology 12 (10), 3069-3087, 2022
Финансирование: UK Science and Technology Facilities Council
32 статьи доступны в некоторых источниках
Ab Initio Molecular Dynamics Simulations of the SN1/SN2 Mechanistic Continuum in Glycosylation Reactions
Y Fu, L Bernasconi, P Liu
Journal of the American Chemical Society 143 (3), 1577-1589, 2021
Финансирование: US National Science Foundation, US National Institutes of Health
Electronic and Optical Structure of Wurtzite CuInS2
S Tomić, L Bernasconi, BG Searle, NM Harrison
The Journal of Physical Chemistry C 118 (26), 14478-14484, 2014
Финансирование: UK Engineering and Physical Sciences Research Council, UK Science and …
A frontier orbital study with ab initio molecular dynamics of the effects of solvation on chemical reactivity: solvent-induced orbital control in FeO-activated hydroxylation …
L Bernasconi, EJ Baerends
Journal of the American Chemical Society 135 (24), 8857-8867, 2013
Финансирование: UK Engineering and Physical Sciences Research Council, UK Science and …
Catalytic oxidation of water with high-spin iron (IV)–oxo species: Role of the water solvent
L Bernasconi, A Kazaryan, P Belanzoni, EJ Baerends
ACS Catalysis 7 (6), 4018-4025, 2017
Финансирование: UK Engineering and Physical Sciences Research Council, UK Science and …
Combined deep learning and classical potential approach for modeling diffusion in UiO-66
SK Achar, JJ Wardzala, L Bernasconi, L Zhang, JK Johnson
Journal of Chemical Theory and Computation 18 (6), 3593-3606, 2022
Финансирование: US National Science Foundation, US Department of Defense
The hydration of formic acid and acetic acid
S Soffientini, L Bernasconi, S Imberti
Journal of Molecular Liquids 205, 85-92, 2015
Финансирование: UK Engineering and Physical Sciences Research Council, UK Science and …
Water Participation in Catalysis: An Atomistic Approach to Solvent Effects in the Catalytic Isomerization of Allylic Alcohols
F Scalambra, N Holzmann, L Bernasconi, S Imberti, A Romerosa
ACS Catalysis 8 (5), 3812-3819, 2018
Финансирование: UK Engineering and Physical Sciences Research Council, UK Science and …
Study of the interaction of water with the aqua-soluble dimeric complex [RuCp (PTA) 2–μ-CN–1κ C: 2κ 2 N-RuCp (PTA) 2](CF 3 SO 3)(PTA= 1, 3, 5-triaza-7-phosphaadamantane) by …
M Serrano-Ruiz, S Imberti, L Bernasconi, N Jadagayeva, F Scalambra, ...
Chemical Communications 50 (78), 11587-11590, 2014
Финансирование: UK Engineering and Physical Sciences Research Council, UK Science and …
Chaotic Soliton Dynamics in Photoexcited trans-Polyacetylene
L Bernasconi
The Journal of Physical Chemistry Letters 6 (5), 908-912, 2015
Финансирование: UK Engineering and Physical Sciences Research Council, UK Science and …
Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations
R Webster, L Bernasconi, NM Harrison
The Journal of Chemical Physics 142 (21), 2015
Финансирование: UK Engineering and Physical Sciences Research Council, UK Science and …
Electronic excitations in copper oxides: Time-dependent density functional theory calculations with a self-consistent hybrid kernel
A Živković, NH de Leeuw, BG Searle, L Bernasconi
The Journal of Physical Chemistry C 124 (45), 24995-25003, 2020
Финансирование: UK Science and Technology Facilities Council
Electronic structure and reactivity of Fe (IV) oxo species in metal–organic frameworks
F Saiz, L Bernasconi
Physical Chemistry Chemical Physics 21 (9), 4965-4974, 2019
Финансирование: UK Engineering and Physical Sciences Research Council, UK Science and …
Time-dependent density-functional theory for modeling solid-state fluorescence emission of organic multicomponent crystals
M Arhangelskis, DB Jochym, L Bernasconi, T Friščić, AJ Morris, ...
The Journal of Physical Chemistry A 122 (37), 7514-7521, 2018
Финансирование: UK Engineering and Physical Sciences Research Council, UK Science and …
Excess electron states in fluid methane: Density-functional versus Lanczos approaches
F Saiz, N Quirke, L Bernasconi, D Cubero
Chemical Physics Letters 664, 143-148, 2016
Финансирование: UK Engineering and Physical Sciences Research Council, UK Science and …
Steps Ahead in Understanding the Catalytic Isomerization Mechanism of Linear Allylic Alcohols in Water: Dynamics, Bonding Analysis, and Crystal Structure of an η2-Allyl …
F Scalambra, B Lopez-Sanchez, N Holzmann, L Bernasconi, A Romerosa
Organometallics 39 (24), 4491-4499, 2020
Финансирование: UK Engineering and Physical Sciences Research Council, UK Science and …
Machine Learning Electron Density Prediction Using Weighted Smooth Overlap of Atomic Positions
SK Achar, L Bernasconi, JK Johnson
Nanomaterials 13 (12), 1853, 2023
Финансирование: US National Science Foundation
Charge transfer in trans-combretastatins
N Holzmann, L Bernasconi, KM Callaghan, RH Bisby, AW Parker
Chemical Physics Letters 692, 146-151, 2018
Финансирование: UK Engineering and Physical Sciences Research Council, UK Science and …
Influence of charge transfer on the isomerisation of stilbene derivatives for application in cancer therapy
N Holzmann, L Bernasconi, RH Bisby, AW Parker
Physical Chemistry Chemical Physics 20 (44), 27778-27790, 2018
Финансирование: UK Engineering and Physical Sciences Research Council, UK Science and …
In silico demonstration of fast anhydrous proton conduction on graphanol
SK Achar, L Bernasconi, RI DeMaio, KR Howard, JK Johnson
ACS Applied Materials & Interfaces 15 (21), 25873-25883, 2023
Финансирование: US National Science Foundation
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