Nuclear quantum effects in water and aqueous systems: Experiment, theory, and current challenges
Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems,
such as water, which impacts their observed properties with widely varying magnitudes. This …
such as water, which impacts their observed properties with widely varying magnitudes. This …
Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy
C Puzzarini, JF Stanton, J Gauss - International Reviews in …, 2010 - Taylor & Francis
Full article: Quantum-chemical calculation of spectroscopic parameters for rotational
spectroscopy Skip to Main Content Taylor and Francis Online homepage Taylor and Francis …
spectroscopy Skip to Main Content Taylor and Francis Online homepage Taylor and Francis …
ExoMol molecular line lists XXX: a complete high-accuracy line list for water
OL Polyansky, AA Kyuberis, NF Zobov… - Monthly Notices of …, 2018 - academic.oup.com
ABSTRACT A new line list for HO is presented. This line list, which is called POKAZATEL,
includes transitions between rotational–vibrational energy levels up to 41 000 cm− 1 and is …
includes transitions between rotational–vibrational energy levels up to 41 000 cm− 1 and is …
The fourth age of quantum chemistry: molecules in motion
Developments during the last two decades in nuclear motion theory made it possible to
obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of …
obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of …
[图书][B] Handbook of frozen food processing and packaging
DW Sun - 2005 - taylorfrancis.com
Frozen foods make up one of the biggest sectors in the food industry. Their popularity with
consumers is due primarily to the variety they offer and their ability to retain a high standard …
consumers is due primarily to the variety they offer and their ability to retain a high standard …
Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory
To reduce remaining basis-set errors in the determination of molecular equilibrium
geometries, a basis-set extrapolation (BSE) scheme is suggested for the forces used in …
geometries, a basis-set extrapolation (BSE) scheme is suggested for the forces used in …
A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule
A highly accurate, global dipole moment surface (DMS) is calculated for the water molecule
using ab initio quantum chemistry methods. The new surface is named LTP2011 and is …
using ab initio quantum chemistry methods. The new surface is named LTP2011 and is …
Equilibrium isotopic fractionation in the kaolinite, quartz, water system: Prediction from first-principles density-functional theory
Isotopic fractionation factors for oxygen, hydrogen and silicon have been calculated using
first-principles methods for the kaolinite, quartz, water (ice and gas water) system. Good …
first-principles methods for the kaolinite, quartz, water (ice and gas water) system. Good …
Improved and always improving: Reference formulations for thermophysical properties of water
AH Harvey, J Hrubý, K Meier - Journal of Physical and Chemical …, 2023 - pubs.aip.org
This Review presents the state of knowledge of the thermophysical properties of water in all
its phases and the reference formulations that provide standardized, recommended values …
its phases and the reference formulations that provide standardized, recommended values …
The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms
C Puzzarini, M Heckert, J Gauss - The Journal of chemical physics, 2008 - pubs.aip.org
A statistical analysis of the accuracy of theoretically predicted rotational constants is
presented based on the data for a total of 16 molecules and 97 isotopologues. Special focus …
presented based on the data for a total of 16 molecules and 97 isotopologues. Special focus …