CRYSTAL23: A program for computational solid state physics and chemistry
The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …
realm of molecular quantum chemistry to the realm of solid state physics for many years …
Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological …
Benzene is the emblematic example of an aromatic molecule, and the problem of its
structure has given rise to a chemical serial story running over several decades. The …
structure has given rise to a chemical serial story running over several decades. The …
Highly selective oxidation of benzene to phenol with air at room temperature promoted by water
Phenol is one of the most important fine chemical intermediates in the synthesis of plastics
and drugs with a market size of ca. $30 b and the commercial production is via a two-step …
and drugs with a market size of ca. $30 b and the commercial production is via a two-step …
PdCu nanoalloy decorated photocatalysts for efficient and selective oxidative coupling of methane in flow reactors
Methane activation by photocatalysis is one of the promising sustainable technologies for
chemical synthesis. However, the current efficiency and stability of the process are …
chemical synthesis. However, the current efficiency and stability of the process are …
CRYSTAL14: A program for the ab initio investigation of crystalline solids
R Dovesi, R Orlando, A Erba, CM Zicovich‐Wilson… - 2014 - Wiley Online Library
The capabilities of the Crystal14 program are presented, and the improvements made with
respect to the previous Crystal09 version discussed. Crystal14 is an ab initio code that uses …
respect to the previous Crystal09 version discussed. Crystal14 is an ab initio code that uses …
Critic2: A program for real-space analysis of quantum chemical interactions in solids
We present critic 2, a program for the analysis of quantum-mechanical atomic and molecular
interactions in periodic solids. This code, a greatly improved version of the previous critic …
interactions in periodic solids. This code, a greatly improved version of the previous critic …
Linker-controlled polymeric photocatalyst for highly efficient hydrogen evolution from water
Polymeric photocatalysts have been identified as promising materials for H2 production from
water due to their comparative low cost and facile modification of the electronic structure …
water due to their comparative low cost and facile modification of the electronic structure …
A novel definition of a molecule in a crystal
MA Spackman, PG Byrom - Chemical physics letters, 1997 - Elsevier
A new method for dividing a crystalline electron distribution into molecular fragments is
proposed, based on Hirshfeld's partitioning scheme. Unlike other approaches, the method …
proposed, based on Hirshfeld's partitioning scheme. Unlike other approaches, the method …
Hydrogen positions in single nanocrystals revealed by electron diffraction
L Palatinus, P Brázda, P Boullay, O Perez… - Science, 2017 - science.org
The localization of hydrogen atoms is an essential part of crystal structure analysis, but it is
difficult because of their small scattering power. We report the direct localization of hydrogen …
difficult because of their small scattering power. We report the direct localization of hydrogen …
A stable compound of helium and sodium at high pressure
Helium is generally understood to be chemically inert and this is due to its extremely stable
closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization …
closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization …