Efficient Calculation of Anharmonic Vibrational Spectra of Large Molecules with Localized Modes

Optimized coordinates in vibrational coupled cluster calculations

(2014) Bo Thomsen et al.   JOURNAL OF CHEMICAL PHYSICS

Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers

(2014) Teresa Fornaro et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Insight into the Packing Pattern of β2 Fibrils: A Model Study of Glutamic Acid Rich Oligomers with 13C Isotopic Edited Vibrational Spectroscopy

(2013) Heng Chi et al.   BIOMACROMOLECULES

On-the-fly ab intito calculations of anharmonic vibrational frequencies: Local-monomer theory and application to HCl clusters

(2013) John S. Mancini et al.   JOURNAL OF CHEMICAL PHYSICS

Robustness of Frequency, Transition Dipole, and Coupling Maps for Water Vibrational Spectroscopy

(2013) S. M. Gruenbaum et al.   Journal of Chemical Theory and Computation

Solvent Effects in Calculated Vibrational Raman Optical Activity Spectra of α-Helices

(2013) Sandra Luber   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications

(2013) Tapta Kanchan Roy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computing vibrational spectra from ab initio molecular dynamics

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

Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation

(2013) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Protein Dynamics Studied with Ultrafast Two-Dimensional Infrared Vibrational Echo Spectroscopy

(2012) Megan C. Thielges et al.   ACCOUNTS OF CHEMICAL RESEARCH

Three-Dimensional Structures by Two-Dimensional Vibrational Spectroscopy

(2012) Amanda Remorino et al.   ACCOUNTS OF CHEMICAL RESEARCH

Optimized coordinates for anharmonic vibrational structure theories

(2012) Kiyoshi Yagi et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled-monomers in molecular assemblies: Theory and application to the water tetramer, pentamer, and ring hexamer

(2012) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Single-conformation infrared spectra of model peptides in the amide I and amide II regions: Experiment-based determination of local mode frequencies and inter-mode coupling

(2012) Evan G. Buchanan et al.   JOURNAL OF CHEMICAL PHYSICS

Transferability of Various Molecular Property Tensors in Vibrational Spectroscopy

(2012) Shigeki Yamamoto et al.   Journal of Chemical Theory and Computation

MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

(2012) Thomas Weymuth et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Normal mode analysis of molecular motions in curvilinear coordinates on a non-Eckart body-frame: an application to protein torsion dynamics

(2012) Janne Pesonen et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

Conformational Dynamics and Stability of HP35 Studied with 2D IR Vibrational Echoes

(2012) Jean K. Chung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Two-dimensional infrared spectroscopy reveals the complex behaviour of an amyloid fibril inhibitor

(2012) Chris T. Middleton et al.   Nature Chemistry

Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations

(2012) Ove Christiansen   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spectroscopic and theoretical investigations of adenosine 5′-diphosphate and adenosine 5′-triphosphate dianions in the gas phase

(2012) Florian Schinle et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical Study of the Raman Optical Activity Spectra of 310-Helical Polypeptides

(2011) Christoph R. Jacob   CHEMPHYSCHEM

Toward anharmonic computations of vibrational spectra for large molecular systems

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

Solvent and conformation dependence of amide I vibrations in peptides and proteins containing proline

(2011) Santanu Roy et al.   JOURNAL OF CHEMICAL PHYSICS

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

The Role of Anharmonicity in Hydrogen-Bonded Systems: The Case of Water Clusters

(2011) Berhane Temelso et al.   Journal of Chemical Theory and Computation

Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides

(2011) Noah S. Bieler et al.   Journal of Chemical Theory and Computation

PyADF - A scripting framework for multiscale quantum chemistry

(2011) Christoph R. Jacob et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Tracking of the Polyproline Folding by Density Functional Computations and Raman Optical Activity Spectra

(2011) Václav Profant et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Vibrational optical activity

(2010) Laurence D. Barron et al.   CHEMICAL PHYSICS LETTERS

Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters

(2010) Yimin Wang et al.   CHEMICAL PHYSICS LETTERS

Understanding the Signatures of Secondary-Structure Elements in Proteins with Raman Optical Activity Spectroscopy

(2010) Christoph R. Jacob et al.   CHEMISTRY-A EUROPEAN JOURNAL

Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: Application to small water clusters

(2010) D. Bégué et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of Vibrational Raman Optical Activity Signatures of the (TG)Nand (GG)NConformations of Isotactic Polypropylene Chains in Terms of Localized Modes

(2010) Vincent Liégeois et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Local-Mode Model for Understanding the Dependence of the Extended Amide III Vibrations on Protein Secondary Structure

(2010) Thomas Weymuth et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational Vibrational Spectroscopy of Peptides and Proteins in One and Two Dimensions

(2009) Jonggu Jeon et al.   ACCOUNTS OF CHEMICAL RESEARCH

Coherent Multidimensional Vibrational Spectroscopy of Biomolecules: Concepts, Simulations, and Challenges

(2009) Wei Zhuang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Toward large scale vibrational configuration interaction calculations

(2009) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

Localizing normal modes in large molecules

(2009) Christoph R. Jacob et al.   JOURNAL OF CHEMICAL PHYSICS

Intensity tracking for theoretical infrared spectroscopy of large molecules

(2009) Sandra Luber et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting the Influence of Shape, Size, and Internal Structure of CO Aerosol Particles on Their Infrared Spectra

(2009) George Firanescu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Analysis of Secondary Structure Effects on the IR and Raman Spectra of Polypeptides in Terms of Localized Vibrations

(2009) Christoph R. Jacob et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical Raman Optical Activity Study of the β Domain of Rat Metallothionein

(2009) Sandra Luber et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Intramolecular vibrational frequencies of water clusters (H2O)n (n=2–5): Anharmonic analyses using potential functions based on the scaled hypersphere search method

(2008) Yu Watanabe et al.   JOURNAL OF CHEMICAL PHYSICS

Selective calculation of high-intensity vibrations in molecular resonance Raman spectra

(2008) Karin Kiewisch et al.   JOURNAL OF CHEMICAL PHYSICS

On the number of significant mode-mode anharmonic couplings in vibrational calculations: Correlation-corrected vibrational self-consistent field treatment of di-, tri-, and tetrapeptides

(2008) Liat Pele et al.   JOURNAL OF CHEMICAL PHYSICS