Coupled cluster evaluation of the stability of atmospheric acid–base clusters with up to 10 molecules
We investigate the utilization of the domain local pair natural orbital coupled cluster (DLPNO-
CCSD (T)) method for calculating binding energies of atmospherical molecular clusters …
CCSD (T)) method for calculating binding energies of atmospherical molecular clusters …
Basis set convergence of the binding energies of strongly hydrogen-bonded atmospheric clusters
J Elm, K Kristensen - Physical Chemistry Chemical Physics, 2017 - pubs.rsc.org
We investigate the basis set convergence of second order Møller Plesset perturbation theory
for the binding energies of 11 strongly hydrogen-bonded clusters relevant to the …
for the binding energies of 11 strongly hydrogen-bonded clusters relevant to the …
Stabilization of the Alkylammonium Cations in Halide Perovskite Thin Films by Water‐Mediated Proton Transfer
The development of alkylammonium lead trihalide perovskite (ALHP) photovoltaics has
grown rapidly over the past decade. However, there are remaining critical challenges, such …
grown rapidly over the past decade. However, there are remaining critical challenges, such …
Hydrogen bonding and orientation effects on the accommodation of methylamine at the air-water interface
Methylamine is an abundant amine compound detected in the atmosphere which can affect
the nature of atmospheric aerosol surfaces, changing their chemical and optical properties …
the nature of atmospheric aerosol surfaces, changing their chemical and optical properties …
Solvation shell of the nitrite Ion in water: An ab initio molecular dynamics study
We performed ab initio molecular dynamics simulation of a nitrite ion in water to investigate
the structural and dynamical properties of its hydration shell. The nitrite ion is found to exhibit …
the structural and dynamical properties of its hydration shell. The nitrite ion is found to exhibit …
Phosphoric acid–a potentially elusive participant in atmospheric new particle formation
We investigate the molecular interactions between phosphoric acid () and common
atmospheric nucleation precursors (, and) using computational methods. The equilibrium …
atmospheric nucleation precursors (, and) using computational methods. The equilibrium …
Ultrafast vibrational spectroscopy of aqueous solution of methylamine from first principles MD simulations
Abstract We performed Car‐Parrinello molecular dynamics (CPMD) simulations of
deuterated aqueous solution of methylamine (MA) to investigate the structure, dynamics and …
deuterated aqueous solution of methylamine (MA) to investigate the structure, dynamics and …
Theoretical investigations toward the asymmetric insertion reaction of diazoester with aldehyde catalyzed by N-protonated chiral oxazaborolidine: mechanisms and …
Y Wang, X Guo, M Tang, D Wei - The Journal of Physical …, 2015 - ACS Publications
In recent years, the N-protonated chiral oxazaborolidine has been utilized as the Lewis acid
catalyst for the asymmetric insertion reaction, which is one of the most challenging topics in …
catalyst for the asymmetric insertion reaction, which is one of the most challenging topics in …
Hydration of oxalic acid–ammonia complex: atmospheric implication and Rayleigh-scattering properties
A previous study of the binary system (H2C2O4)(NH3) n (n= 1–6) suggested that an oxalic
acid–ammonia complex may participate in atmospheric aerosol formations. However, the …
acid–ammonia complex may participate in atmospheric aerosol formations. However, the …
Toward accurate coarse-graining approaches for protein and membrane simulations
M Cascella, S Vanni - 2015 - books.rsc.org
From the smallest biological molecules to complex living organisms, the organisation of the
living matter follows highly hierarchical organisation. As depicted in Fig. 1, starting from the …
living matter follows highly hierarchical organisation. As depicted in Fig. 1, starting from the …