Local control theory in trajectory-based nonadiabatic dynamics

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The molecular dipole polarizability describes the tendency of a molecule to change its dipole moment in response to an applied electric field. This quantity governs key intra- and intermolecular interactions, such as induction and dispersion; plays a vital ...

Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic fluctuations, and proto ...

Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We a ...

Cooperativity is key in defining the shape (i.e., gradual, abrupt, or hysteretic) of thermally driven spin transitions in magnetic switches. Despite its importance, there is very little information on its atomistic origin, which hinders the rational design ...

The simulation of condensed matter in first principles Molecular Dynamics (FPMD) heavily relies on Kohn-Sham Density Functional Theory (KS-DFT) calculations. The accuracy of such simulations is governed by the reliability of the underlying potential energy ...

We present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving M-2(dobdc) (M-MOF-74; dobdc(4-) = 2,5-dioxidobenzenedicarboxylate; M = Mg, Mn, Fe, Co, ...

We provide a consistent description of the electronic levels associated with localized and delocalized excess electrons in liquid water by combining hybrid-functional molecular dynamics simulations with a grand canonical formulation of solutes in aqueous s ...

Understanding the elementary steps involved in a chemical reaction forms the cornerstone of physical chemistry research. One way to deepen this understanding is by studying chemical and physical processes using linear and nonlinear spectroscopic techniques ...

Cu(I)-phenanthrolines are an important class of metal-organic molecules that exhibits much promise for solar energy harvesting and solar-driven catalysis applications. Although many experimental studies have been performed calling for high-level simulation ...

Molecular crystals often exist in multiple competing polymorphs, showing significantly different physicochemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful form, a real chal ...

We present experimental evidence for a quantum phase transition in the easy-axis S=3/2 anisotropic quasi-one-dimensional ferromagnet CoCl2⋅2D2O in a transverse field. Elastic neutron scattering shows that the magnetic order parameter vanishes at a transver ...

CONSPECTUS: Recent developments in nonadiabatic dynamics enabled ab inito simulations of complex ultrafast processes in the condensed phase. These advances have opened new avenues in the study of many photophysical and photochemical reactions triggered by ...

Vibrational spectroscopy is a fundamental tool to investigate local atomic arrangements and the effect of the environment, provided that the spectral features can be correctly assigned. This can be challenging in experiments and simulations when double pea ...

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 ...

Local control theory in trajectory-based nonadiabatic dynamics

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Accurate molecular polarizabilities with coupled cluster theory and machine learning

Ab initio thermodynamics of liquid and solid water

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Cooperativity in Spin Crossover Systems. An Atomistic Perspective on the Devil's Staircase

Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves

Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks

Electronic Levels of Excess Electrons in Liquid Water

Geometric Integrators for Nonadiabatic Molecular Quantum Dynamics Induced by the Interaction with the Electromagnetic Field

Investigations of the non-adiabatic photophysics of Cu(I)-phenanthroline complexes

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Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments

Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics

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