Computing vibrational spectra from ab initio molecular dynamics

Infrared Spectroscopic Imaging: The Next Generation

(2012) Rohit Bhargava   APPLIED SPECTROSCOPY

Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate

(2012) Alfonso S. Pensado et al.   CHEMPHYSCHEM

Bioanalytical application of surface- and tip-enhanced Raman spectroscopy

(2012) Susanne Pahlow et al.   ENGINEERING IN LIFE SCIENCES

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

(2012) Katharina Wendler 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

An Evaluation of Scaling Factors for Multiparameter Scaling Procedures Based on DFT Force Fields

(2012) Piotr Borowski   JOURNAL OF PHYSICAL CHEMISTRY A

A novel method for quantification of ethanol and methanol in distilled alcoholic beverages using Raman spectroscopy

(2012) Ismail Hakki Boyaci et al.   JOURNAL OF RAMAN SPECTROSCOPY

Microsolvation of the histamine monocation in aqueous solution: the effect on structure, hydrogen bonding ability and vibrational spectrum

(2012) Robert Vianello et al.   NEW JOURNAL OF CHEMISTRY

The bulk and the gas phase of 1-ethyl-3-methylimidazolium ethylsulfate: dispersion interaction makes the difference

(2012) Friedrich Malberg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Proton transfer and polarity changes in ionic liquid–water mixtures: a perspective on hydrogen bonds from ab initio molecular dynamics at the example of 1-ethyl-3-methylimidazolium acetate–water mixtures—Part 1

(2012) Martin Brehm et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Solute–solvent hydrogen-bonding in room temperature ionic liquids studied by Raman spectroscopy

(2012) Akira Kobayashi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the ideality of binary mixtures of ionic liquids

(2012) Marc Brüssel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

FT-IR study on interactions between medroxyprogesterone acetate and solvent in CHCl3/cyclo-C6H12 and CCl4/cyclo-C6H12 binary solvent systems

(2012) Jie-hua Shi et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Surface-enhanced Raman spectroscopy (SERS): progress and trends

(2011) Dana Cialla et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Anharmonic frequencies of [F,C,N,X] isomers (X=O,S) obtained from explicitly correlated coupled-cluster calculations

(2011) V.-M. Rodriguez-Betancourtt et al.   CHEMICAL PHYSICS

Vibrational spectroscopy as a probe of molecule-based devices

(2011) Anastasia B. S. Elliott et al.   CHEMICAL SOCIETY REVIEWS

Nanoscale structural analysis using tip-enhanced Raman spectroscopy

(2011) Tanja Deckert-Gaudig et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

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

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

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

Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations

(2011) Gerald Mathias et al.   Journal of Chemical Theory and Computation

Anharmonic Frequencies of CX2Y2(X, Y = O, N, F, H, D) Isomers and Related Systems Obtained from Vibrational Multiconfiguration Self-Consistent Field Theory

(2011) Florian Pfeiffer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modeling the Infrared and Circular Dichroism Spectroscopy of a Bridged Cyclic Diamide

(2011) Marie-Pierre Gaigeot et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Correction of Vibrational Broadening in Molecular Dynamics Clusters with the Normal Mode Optimization Method

(2011) Jana Hudecová et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvent effects of ethyl methacrylate characterized by FTIR

(2011) Xin Ji et al.   MATERIALS CHEMISTRY AND PHYSICS

Vibrational multiconfiguration self-consistent field theory: Implementation and test calculations

(2010) Sandra Heislbetz et al.   JOURNAL OF CHEMICAL PHYSICS

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

Signature of Tetrahedral Ge in the Raman Spectrum of Amorphous Phase-Change Materials

(2010) Riccardo Mazzarello et al.   PHYSICAL REVIEW LETTERS

Intensity-Carrying Modes in Raman and Raman Optical Activity Spectroscopy

(2009) Sandra Luber et al.   CHEMPHYSCHEM

Microsolvation of methyl hydrogen peroxide: Ab initio quantum chemical approach

(2009) Anant D. Kulkarni et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

(2009) Guntram Rauhut 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

Ab InitioRaman Spectra of β-Lactamase Inhibitor Intermediates Bound to E166A SHV β-Lactamase

(2009) Andrea Miani et al.   Journal of Chemical Theory and Computation

Molecular Dynamics and Room Temperature Vibrational Properties of Deprotonated Phosphorylated Serine

(2009) A. Cimas et al.   Journal of Chemical Theory and Computation

Improper Hydrogen-Bonding CH·Y Interactions in Binary Methanol Systems As Studied by FTIR and Raman Spectroscopy

(2009) C. Dale Keefe et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids

(2009) Jens Thar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Origin of the Argon Nanocoating Shift in the OH Stretching Fundamental of n-Propanol: A Combined Experimental and Quantum Chemical Study

(2009) Juhyon J. Lee et al.   Journal of Physical Chemistry C

Infrared consequence spectroscopy of gaseous protonated and metal ion cationized complexes

(2009) Travis D. Fridgen   MASS SPECTROMETRY REVIEWS

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

Classical and quantum mechanical/molecular mechanical molecular dynamics simulations of alanine dipeptide in water: Comparisons with IR and vibrational circular dichroism spectra

(2008) Kijeong Kwac et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonic infrared and Raman spectra in Car–Parrinello molecular dynamics simulations

(2008) Marco Pagliai et al.   JOURNAL OF CHEMICAL PHYSICS

PH3 revisited: Theoretical transition moments for the vibrational transitions below

(2008) Roman I. Ovsyannikov et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Alanine Polypeptide Structural Fingerprints at Room Temperature: What Can Be Gained from Non-Harmonic Car−Parrinello Molecular Dynamics Simulations

(2008) M.-P. Gaigeot   JOURNAL OF PHYSICAL CHEMISTRY A