Blar i Institutt for kjemi på tidsskrift "Journal of Chemical Physics"
Viser treff 1-20 av 23
-
A theoretical and experimental benchmark study of core-excited states in nitrogen
(Journal article; Peer reviewed, 2018)The high resolution near edge X-ray absorption fine structure spectrum of nitrogen displays the vibrational structure of the core-excited states. This makes nitrogen well suited for assessing the accuracy of different ... -
An efficient algorithm for Cholesky decomposition of electron repulsion integrals
(Journal article; Peer reviewed, 2019)Approximating the electron repulsion integrals using inner projections is a well-established approach to reduce the computational demands of electronic structure calculations. Here, we present a two-step Cholesky decomposition ... -
Classical density functional theory for interfacial properties of hydrogen, helium, deuterium, neon and their mixtures
(Peer reviewed; Journal article, 2023)The DFT is developed to study the interfacial properties of hydrogen, helium, neon, deuterium and their mixtures, i.e. fluids that are strongly influenced by quantum effects at low temperatures. White Bear fundamental ... -
Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models
(Journal article; Peer reviewed, 2017)In this article, we present a black-box approach for the selection of orbital spaces when computing core excitation energies in the multilevel coupled cluster (MLCC) framework. Information available from the lower level ... -
Crossing conditions in coupled cluster theory
(Journal article; Peer reviewed, 2017)We derive the crossing conditions at conical intersections between electronic states in coupled cluster theory and show that if the coupled cluster Jacobian matrix is nondefective, two (three) independent conditions are ... -
Diffusion of gas mixtures in the sI hydrate structure
(Journal article; Peer reviewed, 2018)Replacing methane with carbon dioxide in gas hydrates has been suggested as a way of harvesting methane, while at the same time storing carbon dioxide. Experimental evidence suggests that this process is facilitated if gas ... -
Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes
(Journal article; Peer reviewed, 2019)The fully polarizable Quantum Mechanics/Molecular Mechanics (QM/MM) approach based on fluctuating charges and fluctuating dipoles, named QM/FQFμ [T. Giovannini et al., J. Chem. Theory Comput. 15, 2233 (2019)], is extended ... -
Enhanced path sampling using subtrajectory Monte Carlo moves
(Journal article, 2023)Path sampling allows the study of rare events, such as chemical reactions, nucleation, and protein folding, via a Monte Carlo (MC) exploration in path space. Instead of configuration points, this method samples short ... -
Entropy facilitated active transport
(Journal article; Peer reviewed, 2017)We show how active transport of ions can be interpreted as an entropy facilitated process. In this interpretation, a particular change in the pore geometry through which substrates are transported gives rise to a driving ... -
Entropy facilitated active transport
(Journal article; Peer reviewed, 2017)We show how active transport of ions can be interpreted as an entropy facilitated process. In this interpretation, a particular change in the pore geometry through which substrates are transported gives rise to a driving ... -
Equation of state for confined fluids
(Peer reviewed; Journal article, 2022)Fluids confined in small volumes behave differently than fluids in bulk systems. For bulk systems, a compact summary of the system's thermodynamic properties is provided by equations of state. However, there is currently ... -
Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks
(Journal article, 2021)We report a production-level implementation of the equation-of-motion (EOM) coupled-cluster (CC) method with double electron-attaching (DEA) EOM operators of 2p and 3p1h types, EOM-DEA-CCSD. This ansatz, suitable for ... -
Foundations and latest advances in replica exchange transition interface sampling
(Journal article; Peer reviewed, 2017)Nearly 20 years ago transition path sampling (TPS) emerged as an alternative method to free energy based approaches for the study of rare events such as nucleation, protein folding, chemical reactions, and phase transitions. ... -
Free energy of critical droplets - From the binodal to the spinodal
(Peer reviewed; Journal article, 2023)Arguably, the main challenge of nucleation theory is to accurately evaluate the work of formation of a critical embryo in the new phase, which governs the nucleation rate. In Classical Nucleation Theory (CNT), this work ... -
Kirkwood–Buff integrals: From fluctuations in finite volumes to the thermodynamic limit
(Peer reviewed; Journal article, 2022)The Kirkwood–Buff theory is a cornerstone of the statistical mechanics of liquids and solutions. It relates volume integrals over the radial distribution function, so-called Kirkwood–Buff integrals (KBIs), to particle ... -
Mesoscopic modeling of DNA denaturation rates: Sequence dependence and experimental comparison
(Journal article; Peer reviewed, 2015)Using rare event simulation techniques, we calculated DNA denaturation rate constants for a range of sequences and temperatures for the Peyrard-Bishop-Dauxois (PBD) model with two different parameter sets. We studied a ... -
On the characteristic features of ionization in QED environments
(Peer reviewed; Journal article, 2022)The ionization of molecular systems is important in many chemical processes, such as electron transfer and hot electron injection. Strong coupling between molecules and quantized fields (e.g., inside optical cavities) ... -
Peltier effects in lithium-ion battery modeling
(Peer reviewed; Journal article, 2021)A high battery temperature has been shown to be critical for lithium-ion batteries in terms of performance, degradation, and safety. Therefore, a precise knowledge of heat sources and sinks in the battery is essential. We ... -
Seebeck, Peltier, and Soret effects: On different formalisms for transport equations in thermogalvanic cells
(Peer reviewed; Journal article, 2023)Thermogalvanic cells convert waste heat directly to electric work. There is an abundance of waste heat in the world and thermogalvanic cells may be underused. We discuss theoretical tools that can help us understand and ... -
Small Size Effects in Open and Closed Systems: What Can We Learn from Ideal Gases about Systems with Interacting Particles?
(Peer reviewed; Journal article, 2021)Small systems have higher surface area-to-volume ratios than macroscopic systems. The thermodynamics of small systems therefore deviates from the description of classical thermodynamics. One consequence of this is that ...