Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations

Achieving an Order of Magnitude Speedup in Hybrid-Functional- and Plane-Wave-Based Ab Initio Molecular Dynamics: Applications to Proton-Transfer Reactions in Enzymes and in Solution

(2021) Sagarmoy Mandal et al.   Journal of Chemical Theory and Computation

Some opinions on MD-based vibrational spectroscopy of gas phase molecules and their assembly: an overview of what has been achieved and where to go

(2021) Marie-Pierre Gaigeot   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Gas-Phase Infrared Spectroscopy of Neutral Peptides: Insights from the Far-IR and THz Domain

(2020) Sjors Bakels et al.   CHEMICAL REVIEWS

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

(2020) Thomas D. Kühne et al.   JOURNAL OF CHEMICAL PHYSICS

TRAVIS—A free analyzer for trajectories from molecular simulation

(2020) M. Brehm et al.   JOURNAL OF CHEMICAL PHYSICS

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

(2020) Sree Ganesh Balasubramani et al.   JOURNAL OF CHEMICAL PHYSICS

Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

(2020) Elfi Kraka et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non‐Idle Environments

(2020) Barbara Kirchner et al.   Advanced Theory and Simulations

Accurate molecular polarizabilities with coupled cluster theory and machine learning

(2019) David M. Wilkins et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Computing Bulk Phase Resonance Raman Spectra from ab Initio Molecular Dynamics and Real-Time TDDFT

(2019) Martin Brehm et al.   Journal of Chemical Theory and Computation

Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis

(2019) Shaoqing Wang   ACS Omega

B97-3c: A revised low-cost variant of the B97-D density functional method

(2018) Jan Gerit Brandenburg et al.   JOURNAL OF CHEMICAL PHYSICS

Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies

(2018) Eva Perlt et al.   JOURNAL OF CHEMICAL PHYSICS

Toward GW Calculations on Thousands of Atoms

(2018) Jan Wilhelm et al.   Journal of Physical Chemistry Letters

An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data

(2018) Martin Brehm et al.   Journal of Chemical Information and Modeling

Anharmonic effects in the quantum cluster equilibrium method

(2017) Michael von Domaros et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational circular dichroism spectra for large molecules and molecules with heavy elements

(2017) Kevin Reiter et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics study of temperature and pressure-dependent infrared dielectric functions of liquid methanol

(2017) C. C. Wang et al.   AIP Advances

Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis

(2016) Jan Wilhelm et al.   Journal of Chemical Theory and Computation

Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides

(2016) Paweł T. Panek et al.   Journal of Physical Chemistry Letters

Structural properties of methanol–water binary mixtures within the quantum cluster equilibrium model

(2015) G. Matisz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Voronoi dipole moments for the simulation of bulk phase vibrational spectra

(2015) Martin Thomas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Local electric dipole moments for periodic systems via density functional theory embedding

(2014) Sandra Luber   JOURNAL OF CHEMICAL PHYSICS

Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?

(2014) Manoj K. Kesharwani et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computing vibrational spectra from ab initio molecular dynamics

(2013) Martin Thomas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

O–H anharmonic vibrational motions in Cl−⋯(CH3OH)1−2 ionic clusters. Combined IRPD experiments and AIMD simulations

(2013) Jordan P. Beck et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra

(2012) Katharina Wendler et al.   Journal of Chemical Theory and Computation

Direct Simulations of Anharmonic Infrared Spectra Using Quantum Mechanical/Effective Fragment Potential Molecular Dynamics (QM/EFP-MD): Methanol in Water

(2012) Manik Kumer Ghosh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Maximally localized Wannier functions: Theory and applications

(2012) Nicola Marzari et al.   REVIEWS OF MODERN PHYSICS

Including many-body effects in models for ionic liquids

(2012) Mathieu Salanne et al.   THEORETICAL CHEMISTRY ACCOUNTS

Toward anharmonic computations of vibrational spectra for large molecular systems

(2011) Vincenzo Barone et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories

(2011) Martin Brehm et al.   Journal of Chemical Information and Modeling

Binary systems from quantum cluster equilibrium theory

(2011) Marc Brüssel et al.   JOURNAL OF CHEMICAL PHYSICS

Ions in solutions: Determining their polarizabilities from first-principles

(2011) John J. Molina et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Estimating the Hydrogen Bond Energy

(2010) Katharina Wendler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Microscopic Structure of Liquid Methanol from Raman Spectroscopy

(2010) Ke Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Temperature and Composition Dependence of the Density and Viscosity of Binary Mixtures of {1-Butyl-3-methylimidazolium Thiocyanate + 1-Alcohols}

(2009) Urszula Domańska et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab initiomolecular dynamics simulations with linear scaling: application to liquid ethanol

(2008) Eiji Tsuchida   JOURNAL OF PHYSICS-CONDENSED MATTER