Computer simulations of electron-transfer reactions in solution and in photosynthetic reaction centers

Interactions of the bacteriochlorophylls in antenna bacteriochlorophyll-protein complexes of photosynthetic bacteria.

Photosynthesis research·2014

Microscopic simulation of quantum dynamics and nuclear tunneling in bacterial reaction centers.

Photosynthesis research·2014

On catalytic preorganization in oxyanion holes: highlighting the problems with the gas-phase modeling of oxyanion holes and illustrating the need for complete enzyme models.

The Journal of organic chemistry·2010

Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues.

FEBS letters·2010

A computational study of the hydrolysis of dGTP analogues with halomethylene-modified leaving groups in solution: implications for the mechanism of DNA polymerases.

Biochemistry·2009

Crystal structures of human 108V and 108M catechol O-methyltransferase.

Journal of molecular biology·2008

Coadsorption of Atmospheric Surface-Active Organics at the Aqueous Interface: A Molecular Dynamics Study.

Annual review of physical chemistry·2026

Control of Chemical Reactions in Radiofrequency Ion Traps.

Annual review of physical chemistry·2026

Theories of Chiral-Induced Spin Selectivity: A Pedagogical Overview.

Annual review of physical chemistry·2026

Quantum Computing Beyond Ground-State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State.

Annual review of physical chemistry·2026

First-Principles Simulations of Chemical Transformations in Nanoporous Materials and Industrial Catalysts.

Annual review of physical chemistry·2026

Structure and Dynamics of Microhydrated Complexes Revealed with Rotational Spectroscopy.

Annual review of physical chemistry·2026

Simulation of protein structure using a coarse-grained potential incorporating the backbone dihedral interactions.

Physical chemistry chemical physics : PCCP·2026

Photokinetics of Bimolecular Reactions: Predictive Modelling of the Basic Bimolecular Photoreactions XXYY'(Φ,k) and XX'YY'(Φ,k).

Molecules (Basel, Switzerland)·2026

Practical Computational Exploration of Chemical Reaction Space: Assessing the Chemical Stability of Active Pharmaceutical Ingredients Under Acidic Conditions.

Angewandte Chemie (International ed. in English)·2026

Unraveling the evolution of photogenerated holes from charge separation to interfacial transfer in photocatalysis.

National science review·2026

An exploratory comparative analysis of kinematic characteristics in two elite Chinese show jumping riders.

Frontiers in psychology·2026

Resolving the dual-pathway adsorption mechanism of methanol on Ni(100) via dynamic Monte Carlo simulations and optimizing hydrogen yield with response surface methodology.

RSC advances·2026

Related Experiment Videos

Computer simulations of electron-transfer reactions in solution and in photosynthetic reaction centers

Related Concept Videos

Interactions of the bacteriochlorophylls in antenna bacteriochlorophyll-protein complexes of photosynthetic bacteria.

Microscopic simulation of quantum dynamics and nuclear tunneling in bacterial reaction centers.

On catalytic preorganization in oxyanion holes: highlighting the problems with the gas-phase modeling of oxyanion holes and illustrating the need for complete enzyme models.

Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues.

A computational study of the hydrolysis of dGTP analogues with halomethylene-modified leaving groups in solution: implications for the mechanism of DNA polymerases.

Crystal structures of human 108V and 108M catechol O-methyltransferase.

Coadsorption of Atmospheric Surface-Active Organics at the Aqueous Interface: A Molecular Dynamics Study.

Control of Chemical Reactions in Radiofrequency Ion Traps.

Theories of Chiral-Induced Spin Selectivity: A Pedagogical Overview.

Quantum Computing Beyond Ground-State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State.

First-Principles Simulations of Chemical Transformations in Nanoporous Materials and Industrial Catalysts.

Structure and Dynamics of Microhydrated Complexes Revealed with Rotational Spectroscopy.

Simulation of protein structure using a coarse-grained potential incorporating the backbone dihedral interactions.

Photokinetics of Bimolecular Reactions: Predictive Modelling of the Basic Bimolecular Photoreactions XXYY'(Φ,k) and XX'YY'(Φ,k).

Practical Computational Exploration of Chemical Reaction Space: Assessing the Chemical Stability of Active Pharmaceutical Ingredients Under Acidic Conditions.

Unraveling the evolution of photogenerated holes from charge separation to interfacial transfer in photocatalysis.

An exploratory comparative analysis of kinematic characteristics in two elite Chinese show jumping riders.

Resolving the dual-pathway adsorption mechanism of methanol on Ni(100) via dynamic Monte Carlo simulations and optimizing hydrogen yield with response surface methodology.

Related Experiment Videos

Computer simulations of electron-transfer reactions in solution and in photosynthetic reaction centers

Related Concept Videos

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