Publications associées à Gaussian

Multiphysics model for assessing photoelectrochemical phenomena under concentrated irradiation

Sophia Haussener, Isaac Thomas Holmes-Gentle, Franky Esteban Bedoya Lora

A multiphysics model was developed for a photoelectrochemical (PEC) cell at the device level to simulate water splitting operating under concentrated irradiation (between 50 to 600 kW m−2). The 2D model couples charge, heat, mass, photon, and momentum tran ...

2023

Characterization and prediction of peptide structures on inorganic surfaces

Dmitrii Maksimov

Interfaces between peptides and metallic surfaces are the subject of great interest for possible use in technological and medicinal applications, mainly since organic systems present an extensive range of functionalities, are abundant, cheap, and exhibit l ...

EPFL2022

Colloidal-ALD-Grown Core/Shell CdSe/CdS Nanoplatelets as Seen by DNP Enhanced PASS-PIETA NMR Spectroscopy

David Lyndon Emsley, Brennan James Walder, Laura Piveteau

Ligand exchange and CdS shell growth onto colloidal CdSe nanoplatelets (NPLs) using colloidal atomic layer deposition (c-ALD) were investigated by solid-state nuclear magnetic resonance (NMR) experiments, in particular, dynamic nuclear polarization (DNP) e ...

2020

Theoretical Investigation of the Electronic Structure and Magnetic Properties of Oxo-Bridged Uranyl(V) Dinuclear and Trinuclear Complexes

Marinella Mazzanti

The uranyl(V) complexes UO2(dbm)(2)K(18C6) (dbm = dibenzoylmethanate) and UO2(L)(L = 2-(4-tolyl)-1,3-bis(quinolyl)malondiiminate), exhibiting diamond-shaped U2O2 and triangular-shaped U3O3 cores respectively with 5f(1)-5f(1 )and 5f(1)-5f(1)-5f(1) ...

2019

Chemical shifts in molecular solids by machine learning

David Lyndon Emsley, Michele Ceriotti, Maxime Lagier, Félix Benedito Clément Musil, Albert Hofstetter, Sandip De, Federico Maria Paruzzo

Due to their strong dependence on local atonic environments, NMR chemical shifts are among the most powerful tools for strucutre elucidation of powdered solids or amorphous materials. Unfortunately, using them for structure determination depends on the abi ...

Nature Research2018

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Sara Bonella, Mohammadhassan Valadan

We present a detailed study of the excited state properties of 5-benzyluracil (5BU) in the gas phase and in implicit solvent using different electronic structure approaches ranging from time-dependent density functional theory in the linear response regime ...

2017

Statistical physics approaches to subnetwork dynamics in biochemical systems

Barbara Bravi

We apply a Gaussian variational approximation to model reduction in large biochemical networks of unary and binary reactions. We focus on a small subset of variables (subnetwork) of interest, e.g. because they are accessible experimentally, embedded in a l ...

Iop Publishing Ltd2017

Columnar self-assembly of N,N ',N ''-trihexylbenzene-1,3,5-tricarboxamides investigated by means of NMR spectroscopy and computational methods in solution and the solid state

Diego Carnevale, Mathieu Baudin

The columnar self-assembly resulting from units of N, N', N"-trihexylbenzene-1,3,5-tricarboxamide is investigated in solution and the solid state by means of NMR spectroscopy. A parallel computational study utilizing both semiempirical and DFT methods allo ...

Royal Soc Chemistry2017

Accurate and Inexpensive Prediction of the Color Optical Properties of Anthocyanins in Solution

Iurii Timrov

The simulation of the color optical properties of molecular dyes in liquid solution requires the calculation of time evolution of the solute absorption spectra fluctuating in the solvent at finite temperature. Time-averaged spectra can be directly evaluate ...

Amer Chemical Soc2015

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials

Quantum-mechanical embedding methods have in recent years gained significant interest and may now be applied to predict a wide range of molecular properties calculated at different levels of theory. To reach a high level of accuracy in embedding methods, b ...

Amer Chemical Soc2015

Communication: Double-hybrid functionals from adiabatic-connection: The QIDH model

Eric Albert Georges Bremond

A new approach stemming from the adiabatic-connection (AC) formalism is proposed to derive parameter-free double-hybrid (DH) exchange-correlation functionals. It is based on a quadratic form that models the integrand of the coupling parameter, whose compon ...

Amer Inst Physics2014

A sequence-dependent rigid-base model of DNA

John Maddocks, Daiva Petkeviciute

A novel hierarchy of coarse-grain, sequence-dependent, rigid-base models of B-form DNA in solution is introduced. The hierarchy depends on both the assumed range of energetic couplings, and the extent of sequence dependence of the model parameters. A signi ...

Amer Inst Physics2013

H-1 and O-17 NMR Relaxometric and Computational Study on Macrocyclic Mn(II) Complexes

Lothar Helm

Herein we report a detailed H-1 and O-17 relaxometric investigation of Mn(II) complexes with cyclenbased ligands such as 2-(1,4,7,10-tetraazacyclododecan-1-yl)acetic acid (DO IA), 2,2 '-(1,4,7,10-tetraazacyclododecane-1,4-diyI)diacetic acid (1,4-DO2A), 2,2 ...

American Chemical Society2013

Multi-configurational quantum chemical studies of the Tc2X8n- (X = Cl, Br; n=2, 3) anions. Crystallographic structure of octabromoditechnetate(3(-))

The [Cs(2 + x)][H3O(1 -x)]Tc2Br8 center dot 4.6H(2)O (x = 0.221) salt has been synthesized and characterized by single crystal XRD. Multi-configurational quantum chemical calculations on Tc2X8n- (X = Cl, Br; n = 2, 3) have been performed and indicate the p ...

2012

Structure and dynamics of liquid water from ab initio molecular dynamics - Comparison of BLYP, PBE and revPBE density functionals with and without van der Waals corrections

Ursula Röthlisberger, Ivano Tavernelli, I-Chun Lin

We investigate the accuracy provided by different treatments of the exchange and correlation effects, in particular the London dispersion forces, on the properties of liquid water using ab initio molecular dynamics simulations with density functional theor ...

Amer Chemical Soc2012

Assessment of Intra- and Intermolecular Effects by Computational NMR

Daniel Filipe Dos Santos Alves Jana

This thesis addresses advances in the field of computational Nuclear Magnetic Resonance (NMR) with two specific objectives: 1) developing an approach enabling the direct probing of intramolecular electronic effects on molecular properties; 2) assessing and ...

EPFL2012

Reactivity of a rhenium hydroxo-carbonyl complex toward carbon disulfide: insights from theory

Pablo Campomanes Ramos

The reaction mechanism on the formation of the hydrosulfido complex [Re(SH)(CO)(3)(bipy)] via the reaction of [Re(OH)(CO)(3)(bipy)] with carbon disulfide was theoretically investigated at the B3LYP/6-31+G(d, p) (LANL2DZ+f for Re) level of theory taking int ...

2010

Overcoming systematic DFT errors for hydrocarbon reaction energies

Matthew Wodrich, Anne-Clémence Corminboeuf

Despite the widespread use and numerous successful applications of density functional theory, descriptions of hydrocarbon reaction energies remain problematic. Illustrative examples include large underestimation of energies associated with alkane bond sepa ...

Springer-Verlag2010

B Values as a Sensitive Measure of Steric Effects

Torsional barriers of 15 ortho-substituted biphenyls have been determined computationally using the B3LYP density functional and experimentally by variable-temperature ("dynamic") nuclear magnetic resonance. Taking advantage of the 3'-isopropyldimethylsily ...

2009

Tetraalkylammonium Salts of Weakly Coordinating Aluminates: Ionic Liquids, Materials for Electrochemical Applications and Useful Compounds for Anion Investigation

Michael Graetzel, Mingkui Wang, Ines Raabe

In this study, we investigated the tetraalkylammonium salts of the weakly coordinating fluorinated alkoxyaluminates pftb (Al(O(C(CF3)(3))(4)) hfip (Al(OC(H)-(CF3)(2))(4)) and hftb (Al(OC(CH3)(-) (CF3)(2))(4)) in order to obtai ...

2009