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2D IR spectra of cyanide in water investigated by molecular dynamics simulations.

artículo científico publicado en 2013

A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations

artículo científico publicado en 2014

A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations.

artículo científico publicado en 2016

A combined experimental and computational study of dihydrido(phosphinooxazoline)iridium complexes

artículo científico publicado en 2004

A comparative analysis of clustering algorithms: O2 migration in truncated hemoglobin I from transition networks.

artículo científico publicado en 2015

A comparison of the dynamic behavior of monomeric and dimeric insulin shows structural rearrangements in the active monomer

artículo científico publicado en 2004

A constant entropy increase model for the selection of parallel tempering ensembles

artículo científico publicado en 2008

A generalized reactive force field for nonlinear hydrogen bonds: hydrogen dynamics and transfer in malonaldehyde

artículo científico publicado en 2010

A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information

scientific article published on 01 June 2018

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field.

artículo científico publicado en 2014

Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N2O and dynamics for the N + NO ↔ O + N2 and N2 + O → 2N + O reactions

artículo científico publicado en 2020

Adsorption of acridine orange at a C8,18/water/acetonitrile interface

scientific article published on 09 August 2007

All-atom simulations of structures and energetics of c-di-GMP-bound and free PleD.

artículo científico publicado en 2007

Allosteric control of cyclic di-GMP signaling

artículo científico publicado en 2006

An efficient water force field calibrated against intermolecular THz and Raman spectra

article published in 2018

Analogy of the coordination chemistry of alkaline earth metal and lanthanide Ln(2+) ions: the isostructural zoo of mixed metal cages [IM(OtBu)4{Li(thf)}4(OH)] (M=Ca, Sr, Ba, Eu), [MM'6(OPh)8(thf)6] (M=Ca, Sr, Ba, Sm, Eu, M'=Li, Na), and their deriva

scientific article published on 01 January 2007

Anharmonic coupling in molecular dynamics simulations of ligand vibrational relaxation in bound carbonmonoxy myoglobin

artículo científico publicado en 2009

Application of multipolar charge models and molecular dynamics simulations to study stark shifts in inhomogeneous electric fields

artículo científico publicado en 2009

Atomic multipoles: electrostatic potential fit, local reference axis systems, and conformational dependence

artículo científico publicado en 2012

Atomistic Simulation of Adiabatic Reactive Processes Based on Multi-State Potential Energy Surfaces

artículo científico publicado en 2008

Atomistic simulation of NO dioxygenation in group I truncated hemoglobin

artículo científico publicado en 2010

Atomistic simulations of CO vibrations in ices relevant to astrochemistry

artículo científico publicado en 2008

Atomistic simulations of reactive processes in the gas- and condensed-phase

article published in 2012

CO migration in native and mutant myoglobin: atomistic simulations for the understanding of protein function

scholarly article

CO-dynamics in the active site of cytochrome c oxidase

artículo científico publicado en 2014

Charge Transfer Pathways in Three Isomers of Naphthalene-Bridged Organic Mixed Valence Compounds

artículo científico publicado en 2015

Charge migration and charge transfer in molecular systems.

artículo científico publicado en 2017

Collision-induced rotational excitation in N2 (+)((2)Σg (+),v=0)-Ar: Comparison of computations and experiment

artículo científico publicado en 2016

Communication: Equilibrium rate coefficients from atomistic simulations: The O((3)P) + NO((2)Π) → O2(X(3)Σg(-)) + N((4)S) reaction at temperatures relevant to the hypersonic flight regime

artículo científico publicado en 2015

Communication: Vibrational relaxation of CO(1Σ) in collision with Ar(1S) at temperatures relevant to the hypersonic flight regime

artículo científico publicado en 2017

Competitive reaction pathways in vibrationally induced photodissociation of H2SO4.

artículo científico publicado en 2014

Computational Spectroscopy and Reaction Dynamics ⬇️

artículo científico publicado el 1 de enero de 2011

Computational Two-Dimensional Infrared Spectroscopy without Maps: N-Methylacetamide in Water

scientific article published on 11 April 2014

Computational analysis of methyl transfer reactions in dengue virus methyltransferase

artículo científico publicado en 2014

Computational study of collisions between O(3P) and NO(2Π) at temperatures relevant to the hypersonic flight regime

artículo científico publicado en 2014

Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations

artículo científico publicado en 2015

Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations

artículo científico publicado en 2017

Coupled protein-ligand dynamics in truncated hemoglobin N from atomistic simulations and transition networks

artículo científico publicado en 2014

Deriving static atomic multipoles from the electrostatic potential

artículo científico publicado en 2013

Diffusion of atomic oxygen relevant to water formation in amorphous interstellar ices

scientific article published on 01 January 2014

Diffusive dynamics on multidimensional rough free energy surfaces

artículo científico publicado en 2007

Direct Comparison of Experimental and Calculated NMR Scalar Coupling Constants for Force Field Validation and Adaptation

artículo científico publicado en 2008

Double proton transfer in the isolated and DNA-embedded guanine-cytosine base pair

artículo científico publicado en 2004

Dynamics and Infrared Spectrocopy of Monomeric and Dimeric Wild Type and Mutant Insulin

artículo científico publicado en 2020

Dynamics and vibrational spectroscopy of water at hydroxylated silica surfaces

artículo científico publicado en 2013

Dynamics of Water Filaments in Disordered Environments ⬇️

artículo científico publicado el 30 de septiembre de 2010

Dynamics of Water/Methanol Mixtures at Functionalized Chromatographic Interfaces ⬇️

artículo científico publicado el 22 de agosto de 2012

Dynamics on Multiple Potential Energy Surfaces: Quantitative Studies of Elementary Processes Relevant to Hypersonics

artículo científico publicado en 2020

Effect of Single-Point Mutations on Nitric Oxide Rebinding and the Thermodynamic Stability of Myoglobin

artículo científico publicado en 2019

Energetics and dynamics in MbCN: CN--vibrational relaxation from molecular dynamics simulations

scientific article published on 01 January 2007

Erratum: "Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations" [Struct. Dyn. 2, 035102 (2015)]

artículo científico publicado en 2016

Erratum: Publisher's Note: "Implications of short time scale dynamics on long time processes" (Struct. Dyn. 4, 061507 (2017)].

artículo científico publicado en 2018

Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation

artículo científico publicado en 2019

Experimental and theoretical study of helium broadening and shift of HCO+ rotational lines

scientific article published on 01 October 2008

Experimental and theoretical study of the broadening and shifting of N2H+ rotational lines by helium

artículo científico publicado en 2010

Explicit Hydrogen-Bond Potentials and Their Application to NMR Scalar Couplings in Proteins.

artículo científico publicado en 2010

Exploring copper(I)-based dye-sensitized solar cells: a complementary experimental and TD-DFT investigation.

artículo científico publicado en 2012

Extending Halogen-based Medicinal Chemistry to Proteins: IODO-INSULIN AS A CASE STUDY.

artículo científico publicado en 2016

Ferric and ferrous iron in nitroso-myoglobin: computer simulations of stable and metastable States and their infrared spectra

artículo científico publicado en 2007

Finite-temperature quantum simulations of mixed rare gas clusters

artículo científico publicado en 2010

Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations.

artículo científico publicado en 2015

Force field optimization using dynamics and ensemble averaged data: vibrational spectra and relaxation in bound MbCO.

artículo científico publicado en 2010

Force field refinement from NMR scalar couplings

Formation and Stabilization of Ground and Excited-State Singlet O2 upon Recombination of 3P Oxygen on Amorphous Solid Water

artículo científico publicado en 2020

Free-energy barriers in MbCO rebinding

artículo científico publicado en 2005

From in silica to in silico: retention thermodynamics at solid-liquid interfaces

artículo científico publicado en 2018

HSO3Cl: a prototype molecule for studying OH-stretching overtone induced photodissociation.

artículo científico publicado en 2016

Harmonic bath averaged Hamiltonian: an efficient tool to capture quantum effects of large systems

artículo científico publicado en 2012

Hierarchical Numerical Solution of Smoluchowski Equations with Rough Potentials

artículo científico publicado en 2005

Higher order multipole moments for molecular dynamics simulations

artículo científico publicado en 2009

How inaccuracies in protein structure models affect estimates of protein-ligand interactions: computational analysis of HIV-I protease inhibitor binding.

artículo científico publicado en 2006

Hydration Control Through Intramolecular Degrees of Freedom: Molecular Dynamics of [Cu(II)(Imidazole)4].

artículo científico publicado en 2017

Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields

artículo científico publicado en 2013

Hydrogen-bond and solvent dynamics in transition metal complexes: a combined simulation and NMR-investigation

artículo científico publicado en 2012

Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations

artículo científico publicado en 2016

Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies

scientific article published on 21 July 2021

Implications of short time scale dynamics on long time processes.

artículo científico publicado en 2017

Importance of individual side chains for the stability of a protein fold: computational alanine scanning of the insulin monomer

artículo científico publicado en 2006

Infrared and Near-Infrared Spectroscopy of Acetylacetone and Hexafluoroacetylacetone

artículo científico publicado en 2015

Infrared predissociation spectra of Nen–HN2+ clusters (n=1–5)

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

artículo científico publicado en 2016

Insulin: a model system for nanomedicine?

artículo científico publicado en 2006

Intermolecular potential energy surfaces and bound states in F–HF

article by Markus Meuwly & Jeremy Hutson published 8 January 2000 in Journal of Chemical Physics

Investigating the relationship between infrared spectra of shared protons in different chemical environments: a comparison of protonated diglyme and protonated water dimer

scientific article published on 13 February 2007

Investigation of glucose binding sites on insulin

artículo científico publicado en 2004

Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces

scientific article published on 01 June 2020

Kinetic Analysis and Structural Interpretation of Competitive Ligand Binding for NO Dioxygenation in Truncated Hemoglobin N.

artículo científico publicado en 2018

Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations

scientific article published on 01 January 2014

Kinetic isotope effects and how to describe them

artículo científico publicado en 2017

Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations.

artículo científico publicado en 2013

Ligand and interfacial dynamics in a homodimeric hemoglobin

artículo científico publicado en 2016

Ligand dynamics in myoglobin: calculation of infrared spectra for photodissociated NO.

artículo científico publicado en 2004

Ligand migration between internal docking sites in photodissociated carbonmonoxy neuroglobin

artículo científico publicado en 2009

Ligand self-assembling through complementary hydrogen-bonding in the coordination sphere of a transition metal center: the 6-diphenylphosphanylpyridin-2(1H)-one system.

artículo científico publicado en 2010

Long-range versus short-range effects in cold molecular ion-neutral collisions

artículo científico publicado en 2019

ML Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL and PhysNet

scientific article published on 24 September 2020

Machine Learning for Chemical Reactions

artículo científico publicado en 2021

Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom Collisions

scientific article published on 23 July 2020

Microsolvation of the ammonium ion in argon: infrared spectra of NH4+Arn complexes (n = 1–7)

Mid‐infrared spectra of the proton‐bound complexes Nen–HCO+ (n=1,2)

article by Sergey A. Nizkorodov et al published August 1996 in Journal of Chemical Physics

Migration of small ligands in globins: Xe diffusion in truncated hemoglobin N.

artículo científico publicado en 2017

Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics.

artículo científico publicado en 2017

Molecular Determinants for Rate Acceleration in the Claisen Rearrangement Reaction

scientific article published on 04 January 2019

Molecular Dynamics Simulation of Nitric Oxide in Myoglobin ⬇️

artículo científico publicado el 28 de marzo de 2012

Molecular Mechanics Force Field for Octahedral Organometallic Compounds with Inclusion of the Trans Influence

artículo científico publicado en 2009

Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces

artículo científico publicado en 2017

Molecular Oxygen Formation in Interstellar Ices Does Not Require Tunneling

artículo científico publicado en 2018

Molecular dynamics simulations of CN- dynamics and spectroscopy in myoglobin

artículo científico publicado en 2007

Morphing ab initio potentials: A systematic study of Ne–HF

Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes and Reactions.

artículo científico publicado en 2018

Multipolar Force Fields and Their Effects on Solvent Dynamics around Simple Solutes

artículo científico publicado en 2015

Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters.

artículo científico publicado en 2013

Multistate Reactive Molecular Dynamics Simulations of Proton Diffusion in Water Clusters and in the Bulk

artículo científico publicado en 2019

Multisurface Adiabatic Reactive Molecular Dynamics.

artículo científico publicado en 2014

N3 +: Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamics

artículo científico publicado en 2020

NO rebinding to myoglobin: a reactive molecular dynamics study

artículo científico publicado en 2002

Near dissociation states for H2+-He on MRCI and FCI potential energy surfaces

scientific article published on 11 November 2019

Neural network potentials for chemistry: concepts, applications and prospects

artículo científico publicado en 2023

New experimental and theoretical results for argon broadening and shift of HCO+ rotational lines

scientific article published on 01 August 2006

Nitric oxide dynamics in truncated hemoglobin: docking sites, migration pathways, and vibrational spectroscopy from molecular dynamics simulations

artículo científico publicado en 2009

Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics

scientific article published on 01 July 2020

Nonadiabatic effects in electronic and nuclear dynamics

artículo científico publicado en 2017

O2 formation in cold environments

artículo científico publicado en 2019

OH-Stretching Overtone Induced Dynamics in HSO3F from Reactive Molecular Dynamics Simulations

artículo científico publicado en 2017

Of Chains and Rings: Synthetic Strategies and Theoretical Investigations for Tuning the Structure of Silver Coordination Compounds and Their Applications.

artículo científico publicado en 2010

On the Role of Nonbonded Interactions in Vibrational Energy Relaxation of Cyanide in Water ⬇️

artículo científico publicado el 4 de mayo de 2011

On the influence of semirigid environments on proton transfer along molecular chains

artículo científico publicado en 2004

On the influence of the local environment on the CO stretching frequencies in native myoglobin: assignment of the B-states in MbCO

scientific article published on 01 October 2006

Overcoming the Rare Event Sampling Problem in Biological Systems with Infinite Swapping

artículo científico publicado en 2013

Oxygen Migration Pathways in NO‐bound Truncated Hemoglobin ⬇️

artículo científico publicado el 19 de noviembre de 2012

Palladium-catalyzed allylic substitution: reversible formation of allyl-bridged dinuclear palladium(I) complexes

scientific article published on 01 January 2007

Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone

artículo científico publicado en 2020

Perspective: THz-driven nuclear dynamics from solids to molecules.

artículo científico publicado en 2017

Photodissociation Dynamics of ClCN at Different Wavelengths ⬇️

artículo científico publicado el 9 de noviembre de 2011

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges

scientific article published on 14 May 2019

Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges

artículo científico publicado en 2020

Potential energy surface and molecular dynamics of MbNO: existence of an unsuspected FeON minimum

artículo científico publicado en 2005

Potential energy surfaces and bound states for the open-shell van der Waals cluster Br–HF

article by Markus Meuwly & Jeremy Hutson published November 2003 in Journal of Chemical Physics

Potential energy surfaces and properties of the Br–HBr complex

article

Predictions of microwave and far-infrared transitions in He-H+2

artículo científico publicado en 1999

Probing the Differential Dynamics of the Monomeric and Dimeric Insulin from Amide-I IR Spectroscopy

artículo científico publicado en 2019

Quantifying the Importance of Protein Conformation on Ligand Migration in Myoglobin ⬇️

artículo científico publicado el 18 de enero de 2012

Quantitative Analysis of Ligand Migration from Transition Networks ⬇️

artículo científico publicado el 15 de diciembre de 2010

Quantitative atomistic simulations of reactive and non-reactive processes

artículo científico publicado en 2014

Quantum and quasiclassical trajectory studies of rotational relaxation in Ar-N2+ collisions.

artículo científico publicado en 2017

Quantum-chemistry based calibration of the alkali metal cation series (Li+Cs+) for large-scale polarizable molecular mechanics/dynamics simulations

artículo científico publicado en 2014

Reaction Dynamics: Rules Change with Molecular Size ⬇️

artículo científico publicado el 17 de enero de 2012

Reaction‐Pathway Selection in the Structural Dynamics of a Heme Protein ⬇️

artículo científico publicado el 7 de febrero de 2013

Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations

scientific article published on 01 September 2019

Reactive collisions for NO(2Π) + N(4S) at temperatures relevant to the hypersonic flight regime

artículo científico publicado en 2017

Reactive force fields for proton transfer dynamics

artículo científico publicado en 2008

Realistic energy surfaces for real-world systems: an IMOMO CCSD(T):DFT scheme for rhodium-catalyzed hydroformylation with the 6-DPPon ligand

artículo científico publicado en 2013

Reply to the comment on “The ν3 infrared spectrum of the HeNH4+ complex”

Reproducing kernel potential energy surfaces in biomolecular simulations: Nitric oxide binding to myoglobin

artículo científico publicado en 2015

Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'.

artículo científico publicado en 2019

Sampling reactive regions in phase space by following the minimum dynamic path

scientific article published on 01 February 2019

Scoring multipole electrostatics in condensed-phase atomistic simulations

artículo científico publicado en 2013

Selective hyperfine excitation of N2H+ by He: potential energy surface, cross sections, and propensity rules

artículo científico publicado en 2004

Sequential Proton Coupled Electron Transfer (PCET): Dynamics Observed over 8 Orders of Magnitude in Time

artículo científico publicado en 2016

Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study

artículo científico publicado en 2015

Solvent Composition Drives the Rebinding Kinetics of Nitric Oxide to Microperoxidase.

artículo científico publicado en 2018

Solvent structures of mixed water/acetonitrile mixtures at chromatographic interfaces from computer simulations.

artículo científico publicado en 2008

Spatial Averaging: Sampling Enhancement for Exploring Configurational Space of Atomic Clusters and Biomolecules.

artículo científico publicado en 2014

Spatial averaging for small molecule diffusion in condensed phase environments

scientific article published on 01 July 2010

Spectroscopy and dynamics of double proton transfer in formic acid dimer

article

Stability and Dynamics of Cyclic Diguanylic Acid in Solution ⬇️

artículo científico publicado el 14 de enero de 2011

Structural Interpretation of Metastable States in Myoglobin-NO.

artículo científico publicado en 2016

Structural and spectroscopic characterization of mixed planetary ices ⬇️

artículo científico publicado el 1 de enero de 2010

Structural assignment of spectra by characterization of conformational substates in bound MbCO.

scientific article published on June 2009

Structural characterization of spectroscopic substates in carbonmonoxy neuroglobin ⬇️

artículo científico publicado el 1 de enero de 2011

Structural identification of spectroscopic substates in neuroglobin

artículo científico publicado en 2010

Structure and Dynamics of Water/Methanol Mixtures at Hydroxylated Silica Interfaces Relevant to Chromatography

artículo científico publicado en 2016

Structure and dynamics of solvent shells around photoexcited metal complexes ⬇️

artículo científico publicado el 7 de mayo de 2013

Structure, spectroscopy and dynamics of layered H2O and CO2 ices ⬇️

artículo científico publicado el 16 de octubre de 2012

Structures and dynamics of protonated ammonia clusters

artículo científico publicado en 2005

Study of the insulin dimerization: binding free energy calculations and per-residue free energy decomposition

artículo científico publicado en 2005

Studying reactive processes with classical dynamics: rebinding dynamics in MbNO.

artículo científico publicado en 2005

Temperature dependence of the heat diffusivity of proteins

artículo científico publicado en 2011

The C(3P) + NO(X2Π) → O(3P) + CN(X2Σ+), N(2D)/N(4S) + CO(X1Σ+) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K

scientific article published on 01 September 2018

The N(4S) + O2(X3Σ) ↔ O(3P) + NO(X2Π) reaction: thermal and vibrational relaxation rates for the 2A', 4A' and 2A'' states

scientific article published on 01 February 2020

The Role of Water in the Stability of Wild-type and Mutant Insulin Dimers

artículo científico publicado en 2018

The effect of classical and quantum dynamics on vibrational frequency shifts of H2 in clathrate hydrates

artículo científico publicado en 2014

The first HyDRA challenge for computational vibrational spectroscopy ⬇️

artículo científico publicado en 2023

The first supramolecular orthovanadate receptor -- structural mimics of vanadium haloperoxidase

artículo científico publicado en 2004

The origin of the low-spin character of the resting state of cytochrome P450cam investigated by means of active site analogues.

artículo científico publicado en 2003

The potential energy surface and near-dissociation states of He-H2+

article

The role of higher CO-multipole moments in understanding the dynamics of photodissociated carbonmonoxide in myoglobin

artículo científico publicado en 2008

Theoretical and computational chemistry

artículo científico publicado en 2010

Theoretical investigation of infrared spectra and pocket dynamics of photodissociated carbonmonoxy myoglobin

artículo científico publicado en 2003

Theoretical investigations of Ferredoxin I: the possible role of internal water molecules on the coupled electron proton transfer reaction

artículo científico publicado en 2003

Theoretical investigations on Azotobacter vinelandii ferredoxin I: effects of electron transfer on protein dynamics

artículo científico publicado en 2004

Thermal activation of methane by MgO+: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling

artículo científico publicado en 2020

Tomography of Feshbach resonance states

artículo científico publicado en 2023

Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces.

artículo científico publicado en 2017

Toward a Broadly Applicable Force Field for d(6)-Piano Stool Complexes.

artículo científico publicado en 2013

Toward force fields for atomistic simulations of iridium-containing complexes

artículo científico publicado en 2013

Transfer Learning to CCSD(T): Accurate Anharmonic Frequencies from Machine Learning Models

scientific article published on 08 May 2021

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches.

artículo científico publicado en 2017

Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size

article published in 2018

Vibrational Spectroscopy and Proton Transfer Dynamics in Protonated Oxalate

artículo científico publicado en 2017

Vibrational Spectroscopy of N3- in the Gas and Condensed Phase

artículo científico publicado en 2019

Vibrational Stark spectroscopy for assessing ligand-binding strengths in a protein.

artículo científico publicado en 2017

Vibrational relaxation and energy migration of N-methylacetamide in water: the role of nonbonded interactions

scientific article published on 02 February 2015

Vibrationally induced dissociation of sulfuric acid (H2SO4)

artículo científico publicado en 2011

Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin

scientific article published on 26 June 2020

Water-assisted proton transfer in ferredoxin I

artículo científico publicado en 2011

pH‐Dependent Coordination of AgI Ions by Histidine: Experiment, Theory, and a Model for SilE ⬇️

artículo científico publicado el 13 de diciembre de 2012

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