Donald G. Truhlar

Available identifiers

zbMath Open truhlar.donald-gMaRDI QIDQ483774

List of research outcomes

Publication	Date of Publication	Type
ANT 2023: a program for adiabatic and nonadiabatic trajectories	2024-02-12	Paper
\textit{Polyrate 2023}: a computer program for the calculation of chemical reaction rates for polyatomics. New version announcement	2023-11-10	Paper
\textit{PotLib 2023}: new version of a potential energy surface library for chemical systems	2023-11-10	Paper
\textit{MSTor 2023}: a new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates	2023-06-26	Paper
TUMME: Tsinghua university Minnesota master equation program	2023-06-16	Paper
\texttt{Q2DTor}: a program to treat torsional anharmonicity through coupled pair torsions in flexible molecules	2023-06-12	Paper
\textit{pilgrim}: A thermal rate constant calculator and a chemical kinetics simulator	2023-05-24	Paper
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics	2017-01-13	Paper
MSTor: a program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity	2014-12-17	Paper
Stabilization methods for quantum mechanical resonance states of four-body systems	2003-01-19	Paper
POTLIB 2001: A potential energy surface library for chemical systems	2002-09-02	Paper
Parallel Fourier path-integral Monte Carlo calculations of absolute free energies and chemical equilibria	2002-05-01	Paper
https://portal.mardi4nfdi.de/entity/Q4258526	2000-01-27	Paper
An MIMD strategy for quantum mechanical reactive scattering calculations	2000-01-01	Paper
ABCRATE: A program for the calculation of atom-diatom reaction rates	1999-10-25	Paper
https://portal.mardi4nfdi.de/entity/Q4341382	1997-06-16	Paper
Time-dependent wavepacket algorithm for inelastic molecule-molecule scattering	1996-07-17	Paper
https://portal.mardi4nfdi.de/entity/Q4860104	1996-01-14	Paper
https://portal.mardi4nfdi.de/entity/Q3352431	1990-01-01	Paper
Strategies and performance norms for efficient utilization of vector pipeline computers as illustrated by the classical mechanical simulation of rotationally inelastic collisions	1988-01-01	Paper

Research outcomes over time

Doctoral students

No records found.

Known relations from the MaRDI Knowledge Graph

Property	Value
MaRDI profile type	MaRDI person profile
instance of	human

This page was built for person: Donald G. Truhlar