Chemical thermodynamics: a journey of many vistas

E Wilhelm - Journal of Solution Chemistry, 2014 - Springer
Chemical thermodynamics is of central importance in chemistry, physics, the biosciences
and engineering. It is a highly formalized scientific discipline of enormous generality …

Structure of neat liquids consisting of (perfect and nearly) tetrahedral molecules

S Pothoczki, L Temleitner, L Pusztai - Chemical Reviews, 2015 - ACS Publications
The liquid structure of carbon tetrachloride, a molecular liquid consisting of molecules with
perfect tetrahedral shape (Td symmetry), has been continuously investigated for more than …

Polymorphism in 2-X-adamantane derivatives (X= Cl, Br)

P Negrier, M Barrio, JL Tamarit… - The Journal of Physical …, 2014 - ACS Publications
The polymorphism of two 2-X-adamantane derivatives, X= Cl, X= Br, has been studied by X-
ray powder diffraction and normal-and high-pressure (up to 300 MPa) differential scanning …

Role of tungsten disulfide quantum dots in specific protein–protein interactions at air–water interface

H Kaur, M Garg, D Tomar, S Singh… - The Journal of Chemical …, 2024 - pubs.aip.org
The intriguing network of antibody–antigen (Ab–Ag) interactions is highly governed by
environmental perturbations and the nature of biomolecular interaction. Protein–protein …

Reverse Monte Carlo investigations concerning recent isotopic substitution neutron diffraction data on liquid water

I Pethes, L Pusztai - Journal of Molecular Liquids, 2015 - Elsevier
Although liquid water has been studied for many decades by (X-ray and neutron) diffraction
measurements, new experimental results keep appearing, virtually every year. The reason …

Effects of site-occupation disorder on the low-temperature thermal conductivity of molecular crystals

AI Krivchikov, GA Vdovichenko, OA Korolyuk… - Journal of Non …, 2015 - Elsevier
The thermal conductivity of CBr n Cl 4-n,(n= 0, 1, 2) and 2-adamantanone (C 10 H 14 O)
crystals which exhibit substitutional disorder has been measured for temperatures between …

Liquid chloroform structure from computer simulation with a full ab initio intermolecular interaction potential

CC Yin, AHT Li, SD Chao - The Journal of chemical physics, 2013 - pubs.aip.org
We have calculated the intermolecular interaction energies of the chloroform dimer in 12
orientations using the second-order Møller-Plesset perturbation theory. Single point …

Intermolecular Interaction in Methylene Halide (CH2F2, CH2Cl2, CH2Br2 and CH2I2) Dimers

L Almásy, A Bende - Molecules, 2019 - mdpi.com
The intermolecular interaction in difluoromethane, dichloromethane, dibromomethane, and
diiodomethane dimers has been investigated using high level quantum chemical methods …

Reverse Monte Carlo modeling: The two distinct routes of calculating the experimental structure factor

V Sánchez-Gil, EG Noya, L Temleitner… - Journal of molecular …, 2015 - Elsevier
Abstract Two different Reverse Monte Carlo strategies,'RMC++'and 'RMCPOW', have been
compared for determining the microscopic structure of some liquid and amorphous solid …

Orientational relaxations in solid (1, 1, 2, 2) tetrachloroethane

P Tripathi, E Mitsari, M Romanini, P Serra… - The Journal of …, 2016 - pubs.aip.org
We employ dielectric spectroscopy and molecular dynamic simulations to investigate the
dipolar dynamics in the orientationally disordered solid phase of (1, 1, 2, 2) …