Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: aqueous [Fe(bpy)3]Cl2, a case study

Coherent structural trapping through wave packet dispersion during photoinduced spin state switching

(2017) Henrik T. Lemke et al.   Nature Communications

Ultrafast Elementary Photochemical Processes of Organic Molecules in Liquid Solution

(2016) Tatu Kumpulainen et al.   CHEMICAL REVIEWS

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

A theoretical study of the spectroscopic properties of B 2 H 6 and of a series of B x H y z − species ( x  = 1−12, y  = 3−14, z  = 0−2): From BH 3 to B 12 H 12 2 −

(2016) Daniel Sethio et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation

(2016) L. B. Skinner et al.   JOURNAL OF CHEMICAL PHYSICS

Complete Assignment of the Infrared Spectrum of the Gas-Phase Protonated Ammonia Dimer

(2016) Huan Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Inner-Shell Water Rearrangement Following Photoexcitation of Tris(2,2′-bipyridine)iron(II)

(2016) Akshaya K. Das et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Observing Solvation Dynamics with Simultaneous Femtosecond X-ray Emission Spectroscopy and X-ray Scattering

(2016) Kristoffer Haldrup et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Time-Resolved X-ray Spectroscopy in the Water Window: Elucidating Transient Valence Charge Distributions in an Aqueous Fe(II) Complex

(2016) Benjamin E. Van Kuiken et al.   Journal of Physical Chemistry Letters

Elastically driven cooperative response of a molecular material impacted by a laser pulse

(2016) Roman Bertoni et al.   NATURE MATERIALS

Spin-Vibronic Quantum Dynamics for Ultrafast Excited-State Processes

(2015) Julien Eng et al.   ACCOUNTS OF CHEMICAL RESEARCH

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

(2015) Giacomo Miceli et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics

(2015) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Transferable ab Initio Dipole Moment for Water: Three Applications to Bulk Water

(2015) Hanchao Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dynamic Jahn–Teller Effect in the Metastable High-Spin State of Solvated [Fe(terpy)2]2+

(2015) X. Zhang et al.   Journal of Physical Chemistry C

Mapping the Ultrafast Changes of Continuous Shape Measures in Photoexcited Spin Crossover Complexes without Long-Range Order

(2015) S. E. Canton et al.   Journal of Physical Chemistry C

Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy)2]2+

(2015) György Vankó et al.   Journal of Physical Chemistry C

Sub-50-fs photoinduced spin crossover in [Fe(bpy)3]2+

(2015) Gerald Auböck et al.   Nature Chemistry

Voronoi dipole moments for the simulation of bulk phase vibrational spectra

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

The Role of Ligand-Field States in the Ultrafast Photophysical Cycle of the Prototypical Iron(II) Spin-Crossover Compound [Fe(ptz)6](BF4)2

(2014) Andrea Marino et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dispersion corrected RPBE studies of liquid water

(2014) Katrin Forster-Tonigold et al.   JOURNAL OF CHEMICAL PHYSICS

Simulating the vibrational spectra of ionic liquid systems: 1-Ethyl-3-methylimidazolium acetate and its mixtures

(2014) Martin Thomas et al.   JOURNAL OF CHEMICAL PHYSICS

Nonempirical Anharmonic Vibrational Perturbation Theory Applied to Biomolecules: Free-Base Porphin

(2014) Sergey V. Krasnoshchekov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Probing the Anisotropic Distortion of Photoexcited Spin Crossover Complexes with Picosecond X-ray Absorption Spectroscopy

(2014) Sophie E. Canton et al.   Journal of Physical Chemistry C

Tracking excited-state charge and spin dynamics in iron coordination complexes

(2014) Wenkai Zhang et al.   NATURE

Enlightened state

(2014) James K. McCusker   Nature Physics

Where does the Raman optical activity of [Rh(en)3]3+ come from? Insight from a combined experimental and theoretical approach

(2014) Marie Humbert-Droz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Sequential Activation of Molecular Breathing and Bending during Spin-Crossover Photoswitching Revealed by Femtosecond Optical and X-Ray Absorption Spectroscopy

(2014) Marco Cammarata et al.   PHYSICAL REVIEW LETTERS

JSmol and the Next-Generation Web-Based Representation of 3D Molecular Structure as Applied toProteopedia

(2013) Robert M. Hanson et al.   ISRAEL JOURNAL OF CHEMISTRY

Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range

(2013) Lawrie B. Skinner et al.   JOURNAL OF CHEMICAL PHYSICS

Femtosecond X-ray Absorption Spectroscopy at a Hard X-ray Free Electron Laser: Application to Spin Crossover Dynamics

(2013) Henrik T. Lemke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical spectroscopy using molecular dynamics: theory and application to CH5+ and its isotopologues

(2013) Sergei D. Ivanov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Bipyridine and phenanthroline IR-spectral bands as indicators of metal spin state in hexacoordinated complexes of Fe(ii), Ni(ii) and Co(ii)

(2012) Tatiana P. Gerasimova et al.   DALTON TRANSACTIONS

A model electronic Hamiltonian to study low-lying electronic states of [Fe(bpy)3]2+ in aqueous solution

(2012) Satoru Iuchi   JOURNAL OF CHEMICAL PHYSICS

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections

(2012) I-Chun Lin et al.   Journal of Chemical Theory and Computation

Guest–Host Interactions Investigated by Time-Resolved X-ray Spectroscopies and Scattering at MHz Rates: Solvation Dynamics and Photoinduced Spin Transition in Aqueous Fe(bipy)32+

(2012) K. Haldrup et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrational manifestations of strong non-Condon effects in the H3O+·X3 (X = Ar, N2, CH4, H2O) complexes: A possible explanation for the intensity in the “association band” in the vibrational spectrum of water

(2012) Anne B. McCoy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Maximally localized Wannier functions: Theory and applications

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

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

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

Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations

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

Infrared Spectroscopy of Fluxional Molecules from (ab Initio) Molecular Dynamics: Resolving Large-Amplitude Motion, Multiple Conformations, and Permutational Symmetries

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

Femtosecond Soft X-ray Spectroscopy of Solvated Transition-Metal Complexes: Deciphering the Interplay of Electronic and Structural Dynamics

(2011) Nils Huse et al.   Journal of Physical Chemistry Letters

Picosecond Time-Resolved X-Ray Emission Spectroscopy: Ultrafast Spin-State Determination in an Iron Complex

(2010) György Vankó et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Ab Initio Molecular Dynamics Study of an Aqueous Solution of [Fe(bpy)3](Cl)2 in the Low-Spin and in the High-Spin States

(2010) Latévi Max Lawson Daku et al.   Journal of Physical Chemistry Letters

Photo-Induced Spin-State Conversion in Solvated Transition Metal Complexes Probed via Time-Resolved Soft X-ray Spectroscopy

(2010) Nils Huse et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conical intersection dynamics of the primary photoisomerization event in vision

(2010) Dario Polli et al.   NATURE

Coherent ultrafast torsional motion and isomerization of a biomimetic dipolar photoswitch

(2010) Julien Briand et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vibrational Coherences and Relaxation in the High-Spin State of Aqueous [FeII(bpy)3]2+ 

(2009) Cristina Consani et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Structural analysis of ultrafast extended x-ray absorption fine structure with subpicometer spatial resolution: Application to spin crossover complexes

(2009) W. Gawelda et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Molecular Dynamics Simulations of the Infrared Spectra of H3O2−and D3O2−

(2009) Martina Kaledin et al.   Journal of Chemical Theory and Computation

Combined QM/MM and Classical Molecular Dynamics Study of [Ru(bpy)3]2+in Water

(2009) Marc-Etienne Moret et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Direct Probing of Spin State Dynamics Coupled with Electronic and Structural Modifications by Picosecond Time-Resolved XAFS

(2009) Shunsuke Nozawa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Relaxation dynamics in three polypyridyl iron(II)-based complexes probed by nanosecond and sub-picosecond transient absorption spectroscopy

(2008) Andrea Lapini et al.   INORGANICA CHIMICA ACTA

A toolkit for publishing enhanced figures

(2008) Brian McMahon et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

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

Femtosecond Time-Resolved Optical and Raman Spectroscopy of Photoinduced Spin Crossover: Temporal Resolution of Low-to-High Spin Optical Switching

(2008) Amanda L. Smeigh et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Sub-picosecond time resolved infrared spectroscopy of high-spin state formation in Fe(ii) spin crossover complexes

(2008) Matthias M. N. Wolf et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Femtosecond XANES Study of the Light-Induced Spin Crossover Dynamics in an Iron(II) Complex

(2008) Ch. Bressler et al.   SCIENCE