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

Optimized coordinates for anharmonic vibrational structure theories

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

Vibrational multi-reference coupled cluster theory in bosonic representation

(2012) Subrata Banik et al.   JOURNAL OF CHEMICAL PHYSICS

Solving the vibrational Schrödinger equation using bases pruned to include strongly coupled functions and compatible quadratures

(2012) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies

(2012) Julien Bloino et al.   Journal of Chemical Theory and Computation

Migration and chemical reaction of H+ in protonated β-galactose

(2012) Lin Jin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2012) Ove Christiansen   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Raman and infrared spectra of cellobiose in the solid state: What can be learned from single-molecule calculations?

(2011) Hong-bin Xie et al.   CHEMICAL PHYSICS LETTERS

Raman and IR spectra of butane: Anharmonic calculations and interpretation of room temperature spectra

(2011) Liat Pele et al.   CHEMICAL PHYSICS LETTERS

N–H+ vibrational anharmonicities directly revealed from DFT-based molecular dynamics simulations on the Ala7H+ protonated peptide

(2011) Amel Sediki et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Toward anharmonic computations of vibrational spectra for large molecular systems

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

Development of a new variational approach for thermal density matrices

(2011) Tapta Kanchan Roy et al.   JOURNAL OF CHEMICAL PHYSICS

Configuration selection within vibrational multiconfiguration self-consistent field theory: Application to bridged lithium compounds

(2011) Sandra Heislbetz et al.   JOURNAL OF CHEMICAL PHYSICS

Size-extensive vibrational self-consistent field method

(2011) Murat Keçeli et al.   JOURNAL OF CHEMICAL PHYSICS

Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case

(2011) Malgorzata Biczysko et al.   JOURNAL OF MOLECULAR STRUCTURE

Isotopic Hydration of Cellobiose: Vibrational Spectroscopy and Dynamical Simulations

(2011) Madeleine Pincu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrational Spectra of α-Glucose, β-Glucose, and Sucrose: Anharmonic Calculations and Experiment

(2011) Brina Brauer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Proton Transfer and Dissociation of GlyLysH+following O–H and N–H Stretching Mode Excitations: Dynamics Simulations

(2011) Michaela Shmilovits-Ofir et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Raman spectra of long chain hydrocarbons: anharmonic calculations, experiment and implications for imaging of biomembranes

(2011) Jiří Šebek et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Studying molecular quantum dynamics with the multiconfiguration time-dependent Hartree method

(2011) Hans-Dieter Meyer   Wiley Interdisciplinary Reviews-Computational Molecular Science

VSCF in internal coordinates and the calculation of anharmonic torsional mode transitions

(2010) Iyad Suwan et al.   CHEMICAL PHYSICS

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

A fully automated implementation of VPT2 Infrared intensities

(2010) Vincenzo Barone et al.   CHEMICAL PHYSICS LETTERS

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

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

Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis

(2010) Yohann Scribano et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Vibrational Analysis of Hydrated Ions Using an ab Initio Potential

(2010) Eugene Kamarchik et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Mean Accuracy of the Separable VSCF Approximation for Large Molecules

(2010) Liat Pele et al.   Journal of Physical Chemistry C

Theoretical spectroscopy of floppy peptides at room temperature. A DFTMD perspective: gas and aqueous phase

(2010) Marie-Pierre Gaigeot   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Toward large scale vibrational configuration interaction calculations

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

A thermal self-consistent field theory for the calculation of molecular vibrational partition functions

(2009) Tapta Kanchan Roy et al.   JOURNAL OF CHEMICAL PHYSICS

Using He droplets for measurements of interconversion enthalpy of conformers in 2-chloroethanol

(2009) Dmitry S. Skvortsov et al.   JOURNAL OF CHEMICAL PHYSICS

Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine

(2009) Inga Respondek et al.   JOURNAL OF CHEMICAL PHYSICS

Nonproduct quadrature grids for solving the vibrational Schrödinger equation

(2009) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

Uncertainties in scaling factors forab initiovibrational zero-point energies

(2009) Karl K. Irikura et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational Spectra of Small Protonated Peptides from Finite Temperature MD Simulations and IRMPD Spectroscopy

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

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization

(2009) Zhen Xie et al.   Journal of Chemical Theory and Computation

Midinfrared Extinction Spectra of Submicron Carbohydrate Particles Generated by a Pneumatic Atomizer†

(2009) Hideto Matsuoka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrational Analysis of α-d-Glucose Trapped in Ar Matrix

(2009) Attila Kovács et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Vibrational analysis of glycine radical: a comparative ab initio static and dynamic study

(2009) Philippe Carbonniere et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The VCI-P code: an iterative variation–perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules

(2009) Philippe Carbonnière et al.   THEORETICAL CHEMISTRY ACCOUNTS

Quantitative Label-Free Imaging of Lipid Composition and Packing of Individual Cellular Lipid Droplets Using Multiplex CARS Microscopy

(2008) Hilde A. Rinia et al.   BIOPHYSICAL JOURNAL

The impact of approximate VSCF schemes and curvilinear coordinates on the anharmonic vibrational frequencies of formamide and thioformamide

(2008) M. Bounouar et al.   CHEMICAL PHYSICS

Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis

(2008) Yohann Scribano et al.   CHEMICAL PHYSICS LETTERS

Conformational Choice and Selectivity in Singly and Multiply Hydrated Monosaccharides in the Gas Phase

(2008) Emilio J. Cocinero et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties

(2008) Mikkel Bo Hansen et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of vibrational energy of molecule using coupled cluster linear response theory in bosonic representation: Convergence studies

(2008) Subrata Banik et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational energy levels of CH5+

(2008) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting accurate vibrational frequencies for highly anharmonic systems

(2008) Bosiljka Njegic et al.   JOURNAL OF CHEMICAL PHYSICS

Towards fast computations of correlated vibrational wave functions: Vibrational coupled cluster response excitation energies at the two-mode coupling level

(2008) Peter Seidler et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular structure and vibrational spectra of 2(5H)-furanone and 2(5H)-thiophenone isolated in low temperature inert matrix

(2008) S. Breda et al.   JOURNAL OF MOLECULAR STRUCTURE

Nonplanarity of Adenine: Vibrational Transition Moment Angle Studies in Helium Nanodroplets

(2008) Myong Yong Choi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Anharmonic Vibrational Spectroscopy Calculations for Proton-Bound Amino Acid Dimers†

(2008) Adeyemi A. Adesokan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Terahertz Spectra and Normal Mode Analysis of the Crystalline VA Class Dipeptide Nanotubes

(2008) Hailiang Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Single-Conformation Ultraviolet and Infrared Spectroscopy of Model Synthetic Foldamers:  β-Peptides Ac-β3-hPhe-NHMe and Ac-β3-hTyr-NHMe

(2008) Esteban E. Baquero et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS

Vibrational quasi-degenerate perturbation theory: applications to fermi resonance in CO2, H2CO, and C6H6

(2008) Kiyoshi Yagi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

UV-induced unimolecular photochemistry of 2(5H)-furanone and 2(5H)-thiophenone isolated in low temperature inert matrices

(2008) S. Breda et al.   VIBRATIONAL SPECTROSCOPY

Vibrational spectroscopy for glycine adsorbed on silicon clusters: Harmonic and anharmonic calculations for models of the Si(100)-2×1 surface

(2007) Dorit Shemesh et al.   CHEMICAL PHYSICS

Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl−(H2O) and H+(H2O)2

(2007) Xinchuan Huang et al.   CHEMICAL PHYSICS LETTERS