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The Journal of Physical Chemistry. B|July 13, 2016
Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional StudyFrancesco Ambrosio, Giacomo Miceli, Alfredo PasquarelloThe Journal of Physical Chemistry Letters|October 28, 2017
Predictive Determination of Band Gaps of Inorganic Halide PerovskitesJulia Wiktor, Ursula Rothlisberger, Alfredo PasquarelloPhysical Review Letters|October 4, 2005
Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectraLuigi Giacomazzi, P Umari, Alfredo PasquarelloThe Journal of Physical Chemistry Letters|May 31, 2018
Absolute Energy Levels of Liquid WaterFrancesco Ambrosio, Zhendong Guo, Alfredo PasquarelloNature Communications|May 11, 2023
Many-body screening effects in liquid waterIgor Reshetnyak, Arnaud Lorin, Alfredo PasquarelloProceedings of the National Academy of Sciences of the United States of America|March 1, 2024
Absolute energy levels of liquid water from many-body perturbation theory with effective vertex correctionsAlexey Tal, Thomas Bischoff, Alfredo PasquarelloACS Catalysis|October 24, 2024
Comparison of the Efficiency of B-O and B-C Bond Formation Pathways in Borane-Catalyzed Carbene Transfer Reactions Using α-Diazocarbonyl Precursors: A Combined Density Functional Theory and Machine Learning StudyKaveh Farshadfar, Kari LaasonenPhysical Chemistry Chemical Physics : PCCP|June 12, 2013
A DFT study of adsorption of perylene on clean and altered anatase (101) TiO2Suvi Ikäläinen, Kari LaasonenInorganic Chemistry|March 12, 2024
DFT Mechanistic Investigation into Ni(II)-Catalyzed Hydroxylation of Benzene to Phenol by H<sub>2</sub>O<sub>2</sub>Kaveh Farshadfar, Kari LaasonenPhysical Review Letters|September 4, 2008
Defect energy levels in density functional calculations: alignment and band gap problemAudrius Alkauskas, Peter Broqvist, Alfredo PasquarelloPageof 72,356