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October 25, 2022

Max’s paper in collaboration with the Moore group on managing the redox potential of PCET in Grotthuss-type proton wires is published at J. Am. Chem. Soc.!

October 25, 2022

Phillips’ paper in collaboration with the Raugei group on multilevel computational studies reveal importance of axial ligand for oxygen reduction reaction on Fe-N-C materials is published at J. Am. Chem. Soc.!

May 3, 2022

Jiayun and Clorice’s paper on role of water in proton-coupled electron transfer between tyrosine and cysteine in ribonucleotide reductase is published at J. Am. Chem. Soc.!

May 3, 2022

Tao’s paper in collaboration with the Subotnik group on quantum simulations of vibrational strong coupling via path integrals is published at J. Phys. Chem. Lett.!

May 3, 2022

Tao’s paper on semiclassical real-time nuclear-electronic orbital approach for molecular polaritons: Unified theory of electronic and vibrational strong couplings is published at J. Chem. Theory Comp. !

October 30, 2021

Robert’s paper in collaboration with the Mayer group on Proton-coupled defects impact O—H bond dissociation free energies on metal oxide surfaces is published in J. Phys. Chem. Lett.!

October 30, 2021

Daniel’s paper in collaboration with the Yan group on Simulation of the Chiral Sum Frequency Generation Response of Supramolecular Structures Requires Vibrational Couplings is published in J. Phys. Chem. B!

October 30, 2021

Max’s paper on Artificial Neural Networks as Propagators in Quantum Dynamics is published in J. Phys. Chem. Lett.!

October 30, 2021

Max’s paper in collaboration with the Moore group on multi PCET in symmetrically substituted benzimidazoles is published in Chemical Science!

October 30, 2021

Philips and Robert’s paper on Multicapacitor approach to interfacial proton-coupled electron transfer thermodynamics at constant potential is published in J. Phys. Chem. C!

October 30, 2021

Zhen, Saswata, Patrick, and Fabijan’s paper on Analytical Gradients for Nuclear–Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies is published in J. Chem. Theory Comput. !

July 31, 2021

William and Robert’s paper on mechanistic insights about electrochemical proton-coupled electron transfer derived from a vibrational probe is published in J. Am. Chem. Soc.!

June 4, 2021

Patrick’s paper on electrocatalytic oxidation of alcohol with cobalt triphosphine complexes is published in ACS Catalyl.!

May 31, 2021

Fabijan’s paper on multicomponent unitary coupled cluster and equation-of-motion for quantum computation is published in J. Chem. Theory Comp.!

April 20, 2021

Clorice, Elvira and Jiayun’s paper on glutamate mediates proton-coupled electron transfer between tyrosines 730 and 731 in Escherichia coli ribonucleotide reductase is published in J. Am. Chem. Soc.!

April 5, 2021

Fabijan’s collaboration with Xiaosong Li group on excited state intramolecular proton transfer with nuclear-electronic orbital Ehrenfest dynamics is published in J. Phys. Chem. Lett. !

March 2, 2021

Max and Alexander’s paper on artificial neural networks as mappings between proton potentials, wave functions, densities, and energy levels is published in J. Phys. Chem. Lett.!

February 9, 2021

Fabijan and Coraline’s paper on multicomponent coupled cluster singles and doubles with density fitting: Protonated water tetramers with quantized protons is published in J. Phys. Chem. Lett.!

February 9, 2021

Patrick, Coraline and Fabijan’s paper on transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian is published in J. Chem. Phys.!

January 10, 2021

Clorice’s paper on computing proton-coupled redox potentials of fluorotyrosines in a protein environment is published in J. Phys. Chem. B. !

January 9, 2021

Max and Josh’s paper on the role of intact hydrogen-bond networks in multiproton-coupled electron transfer is published in J. Am. Chem. Soc.!

December 31, 2020

Dan’s paper on mirror-image antiparallel β-sheets organize water molecules into superstructures with opposite chirality is published in Proc. Nat. Acad. Sci. USA.!

December 23, 2020

Yanchoi and Alexander’s paper on theory of electrochemical proton-coupled electron transfer in diabatic vibronic representation: application to proton discharge on metal electrodes in alkaline solution is published in J. Phys. Chem. C!

December 23, 2020

Robert and Phillips’s paper on interfacial field-driven proton-coupled electron transfer at graphite-conjugated organic acids is published in J. Am. Chem. Soc.!

November 20, 2020

Qi’s paper on nuclear-electronic orbital multistate density functional theory is published in J. Phys. Chem. Lett.!

September 29, 2020

Josh, Pengfei and Kevin’s paper on formation of an unusual glutamine tautomer in a blue-light using flavin photocycle characterizes the light-adapted state is published in Proc. Nat. Acad. Sci. USA!

August 15, 2020

Elvira’s paper on excited state molecular dynamics of photoinduced proton-coupled electron transfer in anthracene-phenol-pyridine triads is published in J. Phys. Chem. Lett.!

July 24, 2020

Pengfei and Alexander’s paper on theoretical study of shallow distance dependence of proton-coupled electron transfer in oligoproline metallopeptides is published in J. Am. Chem. Soc.!

July 20, 2020

Fabijan and Coraline’s paper on frequency and time domain nuclear-electronic orbital equation-of-motion coupled cluster methods: Combination bands and electronic-protonic double excitations is published in J. Phys. Chem. Lett.!

July 18, 2020

Chlorice and Pengfei’s paper on conformational motions and water networks at the α/β interface in E. coli ribonucleotide reductase is published in J. Am. Chem. Soc.!

July 8, 2020

Qi and Fabijan’s paper on development of nuclear basis sets for multicomponent quantum chemistry methods is published in J. Chem. Phys.!

June 23, 2020

Chlorice’s paper on proton-coupled electron transfer from tyrosine in the interior of a de novoprotein: Mechanisms and primary proton acceptor is published in J. Am. Chem. Soc.!

June 8, 2020

Coraline and Fabijan’s paper on real-time time-dependent nuclear-electronic orbital approach: dynamics beyond the Born-Oppenheimer approximation is published in J. Phys. Chem. Lett.!

May 15, 2020

Fabijan and Tanner’s paper on multicomponent quantum chemistry: integrating electronic and nuclear quantum effects via the nuclear-electronic orbital method is published in Chem. Rev.!

May 1, 2020

Josh’s paper on proton coupled electron transfer across benzimidazole bridges in bioinspired proton wires is published in Chem. Sci.!

March 12, 2020

Max’s paper on inhomogeneity of interfacial electric fields at vibrational probes on electrode surfaces is published in ACS Cent. Sci.!

February 20, 2020

David’s paper on examining the mechanism of phosphite dehydrogenase with quantum mechanical/molecular mechanical free energy simulations is published in Biochemistry!

February 18, 2020

Fabijan and Ben’s paper on multicomponent orbital-optimized perturbation theory methods: approaching coupled cluster accuracy at lower cost is published in J. Phys. Chem. Lett.!

December 20, 2019

Elvira’s paper on substituent effects on photochemistry of anthracene‒phenol‒pyridine triads revealed by multireference calculations is published in  J. Am. Chem. Soc.!

November 20, 2019

Josh’s paper on early photocycle of Slr1694 blue-light using flavin photoreceptor unraveled through adiabatic excited state quantum mechanical/molecular mechanical dynamics is published in J. Am. Chem. Soc.!

October 20, 2019

Tanner, Patrick and Fabijan’s paper on molecular vibrational frequencies with multiple quantum protons within the nuclear-electronic orbital framework is published in J. Chem. Theory Comput.!

September 24, 2019

Coraline and Yang’s paper on multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium is published in J. Chem. Phys.!

September 23, 2019

Congratulations Tanner on successfully defending his PhD thesis!

September 17, 2019

Elvira is the recipient of the 2019 Young Investigator Award from the Physical Chemistry Division and the Wiley Computers in Chemistry Outstanding Postdoc Award from the “Computers in Chemistry” Division of American Chemical Society!

August 30, 2019

Elvira and Yan-Choi’s paper on strategies for enhancing the rate constant of C—H bond cleavage by concerted proton-coupled electron transfer is published in J. Am. Chem. Soc.!

August 28, 2019

Pengfei’s paper on substrate-to-product conversion facilitates active site loop opening in yeast enolase: A molecular dynamics study is published in ACS Catal.!

August 24, 2019

Yan-Choi and Alexander’s paper on kinetics of proton discharge on metal electrodes: effects of vibrational nonadiabaticity and solvent dynamics is published in J. Phys. Chem. Lett.!

August 24, 2019

Kinetics of proton discharge on metal electrodes: Effects of vibrational nonadiabaticity and solvent dynamics

August 16, 2019

Fabijan’s paper on multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies is published in J. Chem. Phys.!

August 8, 2019

Josh’s paper on proton-coupled electron transfer drives long-range proton translocation in bioinspired systems is published in J. Am. Chem. Soc.!

July 30, 2019

Patrick and Fabijan’s paper on diagonal Born-Oppenheimer corrections within the nuclear-electronic orbital framework is published in J. Phys. Chem. Lett.!

July 25, 2019

We had farewell lunch with Yang and Zach today. Congratulations and best of wishes to Yang and Zach!

June 11, 2019

Patrick and Zach’s paper on brønsted acid scaling relationships enable control over product selectivity from O2 reduction with a mononuclear cobalt porphyrin catalyst is published in ACS Cent. Sci.!

May 30, 2019

Tanner, Yang, Fabijan, and Coraline’s paper on enhancing the applicability of multicomponent time-dependent density functional theory is published in J. Chem. Phys.!

April 30, 2019

Yanchoi, Alexander, and Zach’s paper on theory of proton discharge on metal electrodes: Electronically adiabatic model is published in J. Phys. Chem. C!

April 30, 2019

Fabijan ‘s paper on multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride is published in J. Chem. Phys.!

April 11, 2019

Zach’s paper on concerted proton-electron transfer reactions in the Marcus inverted region is published in Science!

February 18, 2019

Yang, Patrick, Tanner and Fabijan’s paper on molecular vibrational frequencies within the nuclear-electronic orbital framework is published in J. Phys. Chem. Lett. !

January 28, 2019

Elvira’s paper on constructing molecular π-orbital active spaces for multireference calculations of conjugated systems is published in J. Chem. Theory Comput.!

January 8, 2019

Zach and Alexander’s paper on theoretical analysis of the inverted region in photoinduced proton-coupled electron transfer is published in Faraday Discuss.!

December 20, 2018

Zach, Yan Choi and Alexander’s paper on proton discharge on a gold electrode from triethylammonium in acetonitrile is published in J. Am. Chem. Soc.!

December 19, 2018

Elvira and Josh’s paper on electron-coupled double proton transfer in the Slr1694 BLUF photoreceptor is published in J. Phys. Chem. B!

December 7, 2018

Fabijan and Tanner’s paper on multicomponent coupled cluster singles and doubles theory within the nuclear-electronic orbital framework is published in J. Chem. Theory Comput.!

October 30, 2018

Pengfei and Alexander’s paper on impact of mutations on the binding pocket of soybean lipoxygenase is published in J. Phys. Chem. Lett.!

October 24, 2018

Josh and Clorice’s paper on propensity for proton relay and electrostatic impact of protein reorganization in Slr1694 BLUF photoreceptor is published in J. Am. Chem. Soc.!

August 28, 2018

Zach and Patrick’s paper on Kinetic and mechanistic characterization of low-overpotential, H2O2-selective reduction of O2 catalyzed by N2O2-ligated cobalt complexes is published in J. Am. Chem. Soc.!

August 27, 2018

Yang, Tanner and Coraline’s paper on Stability conditions and local minima in multicomponent Hatree-Fock and density functional theory is published in J. Chem. Phys.!

July 25, 2018

Kurt and Patrick’s paper on Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory is published in J. Chem. Phys.!

June 22, 2018

David’s paper on Exploring the role of the third active site metal ion in DNA polymerase η with QM/MM free energy simulations is published in J. Am. Chem. Soc.!

May 12, 2018

The group plants trees to celebrate the 10th year of the Yale Day of Service!

April 28, 2018

Yang and Tanner’s paper on Multicomponent time-dependent density functional theory is published in J. Phys. Chem. Lett.!

March 27, 2018

We welcome Clorice into the group!

March 19, 2018

We welcome Fabijan into the group!

February 28, 2018

Pengfei and Alexander’s paper on Proton-coupled electron transfer in soybean lipoxygenase is published in J. Am. Chem. Soc.!

January 15, 2018

We welcome Elvira into the group!

January 1, 2018

The Hammes-Schiffer group is settled at Yale!

October 10, 2017

We welcome Josh into the group!

September 21, 2017

Yang, Kurt, Tanner and Mike’s paper on development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities is published in J. Chem. Phys.!

September 20, 2017

Soumya and Alexander’s paper on theoretical insights into proton-coupled electron transfer from a photoreduced ZnO nanocrystal to an organic radical is published in Nano Lett.!

September 20, 2017

Kurt and Yang’s paper on impact of nuclear quantum effects on proton affinities and geometries is published in J. Phys. Chem. Lett.!

August 27, 2017

Congratulations to our newly employed group members Soumya, Puja, and Mioy!

August 22, 2017

Yang captures beautiful photos of the total solar eclipse!

July 28, 2017

The group attends ACTC 2017, chaired by Sharon, in Boston!

June 12, 2017

Mioy’s paper on the interplay between terminal and bridging diiron hydrides is published in Organometallics!

June 1, 2017

Tanner and Kurt’s paper on DFT embedding with the OCBSE procedure is published in J. Chem. Phys.!

May 30, 2017

Mioy’s paper on electron-proton transfers in Tyr-His models is published in ACS Central Science. He also designed the May issue’s cover art!

May 18, 2017

Mioy successfully defends his thesis! Congratulations Dr. Mioy Huynh!

May 11, 2017

Zach is selected as a 2017 Blue Waters Fellow!

April 27, 2017

Kurt, Yang, and Mike’s paper on the accuracy of DFT is published in J. Phys. Chem. Lett.!

April 27, 2017

Alexander’s paper on enhanced rigidification of lipoxygenase is published in ACS Catal.!

March 28, 2017

We welcome Archit into the group!

March 21, 2017

Sharon’s paper on catalyst design is published in ACR!

March 6, 2017

Zach and Aparna’s paper on NiFe oxyhydroxide electrocatalysts is published in PNAS!

February 14, 2017

Puja’s paper on the AppA BLUF photoreceptor is published in PNAS!

January 25, 2017

Tao’s paper on C-H activation by lipoxygenase is published in JACS!

January 24, 2017

Puja and Sharon’s perspective on photoinduced PCET is published in ACS Energy Letters!

January 19, 2017

Kurt and Mike’s paper on positron binding energies and electron-positron annihilation rates is published in J. Phys. Chem. A!

January 6, 2017

Sharon’s perspective is published in Science!

December 26, 2016

Alexander and Sharon’s Faraday Discussion article is published!

November 30, 2016

Mioy’s paper is published in J. Am. Chem. Soc.!

November 22, 2016

We welcome 3 new postdocs and 2 new graduates students into the group!

November 11, 2016

Tanner and Zach pass their preliminary exams! Congratulations!

November 7, 2016

Nihan’s paper is published in JPC B!

September 28, 2016

Sixue, David, and Puja’s paper is published in JPC Letters!

August 17, 2016

Congratulations to our Newly Employed Group Members!

August 17, 2016

Tao and Alexander’s paper is published in JPC Letters!

July 28, 2016

Tanner, Kurt, and Mike’s paper is published in J. Chem. Phys.!

July 18, 2016

Congratulations Dr. Sixue Zhang!

June 29, 2016

Mioy’s paper is published in Chem. Rev. and is featured on the front cover!

June 21, 2016

Mioy’s paper is published in J. Am. Chem. Soc. and highlighted in Spotlight!

June 13, 2016

Nihan’s paper is published in Biochemistry!

April 25, 2016

Soumya and Alexander’s paper is published in JCTC!

March 4, 2016

Aparna and Brian’s paper is published in Inorg. Chem.!

February 29, 2016

Soumya’s paper is published in J. Am. Chem. Soc.!

January 26, 2016

Puja’s paper is published in Inorg. Chem.!

January 26, 2016

Puja’s paper is published in JPC B!

Brian Solis
January 19, 2016

Brian’s paper is published in PNAS!

November 20, 2015

Aparna passes her preliminary exam. Congratulations Aparna!

November 17, 2015

Alexander’s paper is published in J. Chem. Phys.!

November 12, 2015

Nihan’s paper is published in J. Chem. Inf. Model.!

October 4, 2015

Nihan’s paper is published in J. Am. Chem. Soc.!

September 30, 2015

Mioy’s paper is published in Inorg. Chem.!

September 27, 2015

Aparna, Tao, and Alexander’s paper is published in J. Am. Chem. Soc.!

August 14, 2015

Puja’s paper is published in J. Phys. Chem. Lett.!

July 22, 2015

Sharon’s perspective is published in J. Am. Chem. Soc.!

June 4, 2015

Kurt, Andrew, and Mike’s paper is published in J. Chem. Phys.!

Andrew Sirjoosingh
June 4, 2015

Andrew, Mike, and Kurt’s paper is published in J. Chem. Phys.!

Abir Ganguly
April 1, 2015

Abir’s paper is published in Biochemistry!

Phil Hanoian
February 26, 2015

Phil’s paper is published in Acc. Chem. Res.!

December 29, 2014

Puja, Christine, and Alexander’s paper is published in J. Phys. Chem. B

Joshua Layfield
December 23, 2014

Josh’s paper is published in PNAS!

December 19, 2014

Sixue, Abir, and Puja’s paper is published in J. Am. Chem. Soc.!

Christine Schwerdtfeger
December 15, 2014

Christine accepts position at Enova!

December 4, 2014

Soumya’s paper is published in J. Phys. Chem. Lett.!

Brian Solis
November 19, 2014

Brian’s paper is published in ACS Catal.!

Brian Solis
October 21, 2014

Brian’s paper is published in PNAS!

October 6, 2014

Mioy’s paper is published in Inorg. Chem.!

September 20, 2014

Alexander’s paper is published in J. Phys. Chem. Lett.!

September 3, 2014

Mioy’s paper is published in J. Am. Chem. Soc.!

Joshua Layfield
August 1, 2014

Josh accepts position as assistant professor at the University of St. Thomas!

Abir Ganguly
May 15, 2014

Abir, Andrew, and Brian obtain their PhDs!

Location

Contact

Sharon Hammes-Schiffer
Sterling Professor of Chemistry
Sterling Chemistry Lab, Rm 178
Department of Chemistry
Yale University
225 Prospect Street, PO Box 208107
New Haven, CT 06520-8107
Phone: (203) 436-3936
e-mail: sharon.hammes-schiffer@yale.edu

Tags in Publications

[FeFe]-hydrogenase models [NiFe]-hydrogenase models BLUF catalysis coupled motions Density functional theory treatment Dihydrofolate reductase DNA DNA polymerase electron transfer Electron-proton correlation electrostatics enzyme catalysis Escherichia coli Hartree-Fock HDV ribozyme hydride transfer hydrogen atom transfer hydrogen bonding hydrogen evolution hydrogen tunneling inverted region behavior Ketosteroid Isomerase kinetic isotope effect Liver alcohol dehydrogenase metal ion molecular dynamics molecular electrocatalysts multicomponent density functional theory Nonadiabatic dynamics nonadiabaticity Nuclear quantum effects nuclear-electronic orbital photoinduced proton-coupled electron transfer protein motion proton relays Proton transfer proton-coupled electron transfer QM/MM reorganization energies ribozyme solvent dynamics Soybean lipoxygenase Surface hopping Vibrational analysis
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