Proton tunneling in a two-dimensional potential energy surface with a non-linear system–bath interaction: Thermal suppression of reaction rate

Modeling Intermolecular and Intramolecular Modes of Liquid Water Using Multiple Heat Baths: Machine Learning Approach

(2020) Seiji Ueno et al.   Journal of Chemical Theory and Computation

Excited State Intramolecular Proton Transfer Dynamics for Triplet Harvesting in Organic Molecules

(2019) Y. Cao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Low-Temperature Quantum Fokker–Planck and Smoluchowski Equations and Their Extension to Multistate Systems

(2019) Tatsushi Ikeda et al.   Journal of Chemical Theory and Computation

Density matrix dynamics in twin-formulation: An efficient methodology based on tensor-train representation of reduced equations of motion

(2019) Raffaele Borrelli   JOURNAL OF CHEMICAL PHYSICS

Theoretical study of charge carrier transport in organic molecular crystals using the Nakajima-Zwanzig-Mori generalized master equation

(2019) Yaming Yan et al.   JOURNAL OF CHEMICAL PHYSICS

Promoting Vibrations and the Function of Enzymes. Emerging Theoretical and Experimental Convergence

(2018) Vern L. Schramm et al.   BIOCHEMISTRY

Alkyl hydrogen atom abstraction reactions of the CN radical with ethanol

(2018) Bijyalaxmi Athokpam et al.   JOURNAL OF CHEMICAL PHYSICS

Observation of nuclear quantum effects and hydrogen bond symmetrisation in high pressure ice

(2018) Thomas Meier et al.   Nature Communications

Proton tunnelling in hydrogen bonds and its implications in an induced-fit model of enzyme catalysis

(2018) Onur Pusuluk et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Controlling the conductance of molecular junctions using proton transfer reactions: A theoretical model study

(2017) Chriszandro Hofmeister et al.   JOURNAL OF CHEMICAL PHYSICS

Exciton-Coupled Electron Transfer Process Controlled by Non-Markovian Environments

(2017) Souichi Sakamoto et al.   Journal of Physical Chemistry Letters

Simulation of Quantum Dynamics of Excitonic Systems at Finite Temperature: an efficient method based on Thermo Field Dynamics

(2017) Raffaele Borrelli et al.   Scientific Reports

Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution II: Solvent Coordinate-Dependent Reaction Path

(2016) Snehasis Daschakraborty et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling Electronic-Nuclear Interactions for Excitation Energy Transfer Processes in Light-Harvesting Complexes

(2016) Mi Kyung Lee et al.   Journal of Physical Chemistry Letters

Targeting a Rate-Promoting Vibration with an Allosteric Mediator in Lactate Dehydrogenase

(2016) Michael W. Dzierlenga et al.   Journal of Physical Chemistry Letters

Wide-dynamic-range kinetic investigations of deep proton tunnelling in proteins

(2016) Bridget Salna et al.   Nature Chemistry

Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion

(2015) Alexander V. Soudackov et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of correlated initial state in the hierarchical equations of motion method using an imaginary time path integral approach

(2015) Linze Song et al.   JOURNAL OF CHEMICAL PHYSICS

Real-time and imaginary-time quantum hierarchal Fokker-Planck equations

(2015) Yoshitaka Tanimura   JOURNAL OF CHEMICAL PHYSICS

Reduced hierarchical equations of motion in real and imaginary time: Correlated initial states and thermodynamic quantities

(2014) Yoshitaka Tanimura   JOURNAL OF CHEMICAL PHYSICS

Reduced quantum dynamics with arbitrary bath spectral densities: Hierarchical equations of motion based on several different bath decomposition schemes

(2014) Hao Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Scalable High-Performance Algorithm for the Simulation of Exciton Dynamics. Application to the Light-Harvesting Complex II in the Presence of Resonant Vibrational Modes

(2014) Christoph Kreisbeck et al.   Journal of Chemical Theory and Computation

Ab Initio Path Integral Molecular Dynamics Study of the Nuclear Quantum Effect on Out-of-Plane Ring Deformation of Hydrogen Maleate Anion

(2013) Yukio Kawashima et al.   Journal of Chemical Theory and Computation

Effects of Counterion and Solvent on Proton Location and Proton Transfer Dynamics of N–H···N Hydrogen Bond of Monoprotonated 1,8-Bis(dimethylamino)naphthalene

(2013) Yuichi Masuda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Suppression of Ratchet Rectification in a Brownian System Driven by a Biharmonic Force

(2013) Akihito Kato et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Disentangling Electronic and Vibronic Coherences in Two-Dimensional Echo Spectra

(2013) Christoph Kreisbeck et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to proton transfer spectroscopy

(2013) Marie Basire et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational investigation of the photoinduced homolytic dissociation of water in the pyridine–water complex

(2013) Xiaojun Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reduced hierarchy equations of motion approach with Drude plus Brownian spectral distribution: Probing electron transfer processes by means of two-dimensional correlation spectroscopy

(2012) Yoshitaka Tanimura   JOURNAL OF CHEMICAL PHYSICS

Quantum rate dynamics for proton transfer reaction in a model system: Effect of the rate promoting vibrational mode

(2011) Qiang Shi et al.   JOURNAL OF CHEMICAL PHYSICS

Does ℏ Play a Role in Multidimensional Spectroscopy? Reduced Hierarchy Equations of Motion Approach to Molecular Vibrations

(2011) Atsunori Sakurai et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modified Scaled Hierarchical Equation of Motion Approach for the Study of Quantum Coherence in Photosynthetic Complexes

(2011) Jing Zhu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantum nature of the hydrogen bond

(2011) X.-Z. Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Transition-State Theory, Dynamics, and Narrow Time Scale Separation in the Rate-Promoting Vibrations Model of Enzyme Catalysis

(2010) Baron Peters   Journal of Chemical Theory and Computation

Modeling, Calculating, and Analyzing Multidimensional Vibrational Spectroscopies

(2009) Yoshitaka Tanimura et al.   ACCOUNTS OF CHEMICAL RESEARCH

Quantum rate dynamics for proton transfer reactions in condensed phase: The exact hierarchical equations of motion approach

(2009) Liping Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Unified treatment of quantum coherent and incoherent hopping dynamics in electronic energy transfer: Reduced hierarchy equation approach

(2009) Akihito Ishizaki et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Dissipative Dynamics of Electron Transfer Reaction System: Nonperturbative Hierarchy Equations Approach

(2009) Midori Tanaka et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

The enzyme aromatic amine dehydrogenase induces a substrate conformation crucial for promoting vibration that significantly reduces the effective potential energy barrier to proton transfer

(2008) L. O Johannissen et al.   Journal of the Royal Society Interface

Photochemistry of hydrogen-bonded aromatic pairs: Quantum dynamical calculations for the pyrrole-pyridine complex

(2008) Z. Lan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA