home join beyond News members research publications

November 14, 2017: Mai-Anh wins the NREL Director's Fellowship. Huge congratulations! She is likely the first computational person to ever win it. We are very proud of you, Mai-Anh Ha!

November 14, 2017: The paper on how the chemical bonding between the metal and the boron sub-lattices in borides governs their hardness is accepted to Chem. Mater. Congratulations, PJ!

November 2, 2017: Our paper in Chem. Mater. (2017, 29, 8555-8565) is among top 20 most-downloaded in the month of October 2017, just following its publicaiton.

November 2, 2017: Anastassia's JPC A 2010, 114, 12591-12599 is featured in the virtual issue of JPC dedicated to the 150th Birthday of Marie Curie, highlighting the works of 66 prominent female physical chemists. Link

August 23, 2017: PJ wins the Undergraduate Research Scholarship for the 2017-2018 academic year.

August 7, 2017: Huanchen passes his qualifying oral exam. Woohoo!

August 1, 2017: Elisa's review paper on clusters in catalyis is accepted to Ann. Rev. Phys. Chem.

July 31, 2017: Mai-Anh's paper on the effect of B on the selectivity of catalytic dehydrogenaiton on surface-mounted Pt clusters, done in collaboraiton with Anderson group (UofU) is accepted to JACS.

May 2017: Marie Victor from ENS Lyon, France, joins the group as a visiting scholar. Welcome!

April 20, 2017: Amanda's paper on quantifying electrostatic preorganization in enzymes using QTAIM is accepted to Chem. Sci.

March 28, 2017: Mai-Anh's paper in collaboraiton with Scott Anderson in U.Utah is accepted to ACS Catal. This is the first time we show how ensemble representaiton of cluster catalysts is essential to reproduce their experimentally observed size-dependent properties. Congratulations!

March 13, 2017: Zhihao's paper on the prediciton of new 2D sheet of boron with anisotropic electric conductivity is accepted to JPC Lett. Congratulations!

January 27, 2017: Huanchen's Viewpoint Article on the fluxionality of catalytic clusters and ways to address it is accepted to ACS Catalysis.

December 6, 2016: Anastassia wins 2 Departmental awards: the Hanson-Dow Award for Excellence in Teaching, and the Herbert Newby McCoy Award for excellence in faculty research. 2 of each such awards are given in UCLA Chemistry & Biochemistry every year.

November 21, 2016: Mai-Anh wins the Ernest F. Hare, Jr. Memorial Scholarship recognizing outstanding research in Chemistry and Biochemistry, UCLA. Great job, Mai-Anh!

November 12, 2016: PJ wins a Seaborg Symposium poster award!

September 22, 2016: Crystal"s and Amanda's paper that introduces predictive methods for redesign of metalloenzymes, illustrated by a redesign of carboxypeptidase A is accepted to PCCP.

September 15, 2016: We are granted XSEDE allocation, thanks to Elisa, who is the co-PI, and the rest of the group that helped preparing this applcaition.

August 26, 2016: Elisa's paper predicting a new type of metalic and magnetic 2-D materials, featuring tetracoordinated planar C and N, is accepted to JPC C, Mark Gordon's special issue.

August 17, 2016: PJ receives the Undergraduate Research Scholarship for the 2016-2017 academic year. Congratulations!

July 15, 2016: PJ wins the 2016 Elmer Carvey Scholarship by the SoCal AVS Science and Technlogy Society. Congratulations!

July, 2016: The group welcomes new members: PhD students David Reilley from Haverford College and Chen Lin from Purdue, and Zhihao Cui - a CSST Summer student from Peking University in China.

June 23, 2016: Mai-Anh received the Dissertation Year Fellowship of UCLA. Congratulations!

June 2, 2016: Jjyuan Liu from East China University of Science and Technology won a highly-competative China Scholarship Council Fellowship to spend time in our group. We are excited to welcome Jiyuan. Congratulations!

June 1, 2016: Elisa delivers a talk at the Cluster-Surface Interactions Symposium held in Argonne National Laboratory. Her presentation was promoted from a poster, as a hot topic.

May 17, 2016: Raymond's summer research within the CSST program resulted in the paper accepted in J. Am. Chem. Soc. (Communication). This work was done in collaboration with Profs. Spokoyny, Maynard, and Gray. It is about the discovery of photoinitiator of polymerization, based on the B12 cluster. Congratulations, Raymond!

May 10, 2016: Mai-Anh's paper on oxygen vacancies in anatase got accepted to JCTC. Congrats!

April 2016: Mai-Anh receives the DOE Office of Science Graduate Student Research Fellowship to spend 6 month in NREL. Congratulations!

April-June, 2016: Anastassia is on sabbatical in ENS Lyon, group of Philippe Sautet.

March 22, 2016: Mike's paper on metal-dependent catalysis of HDAC8 is accepted to JPC B, Bill Gelbart Birthday Issue. Happy Birthday, Bill!

February 3, 2016: Anastassia receives the Fulbright Scholarship for her sabbatical in ENS Lyon, France.

Janury 26, 2016: Anastassia gives a talk at the Gordon Research Conference "Metals in Biology".


January 14, 2016: Elisa received a Postdoctoral Fellowship of the Basque Country! Huge Congratulations on the well-deserved award!

January 2016: Anastassia starts her sabbatical at ETH Zurich in the group of Prof. Donald Hilvert. Mike comes along! Journey for protein design.

December 2015: Annual winter solstice mess with friends coming from close and very far

November 29, 2015: PJ's second paper is accepted to JPCA. It quantified the role of individual MOs in response of matter to mechanical stress. Congratulations!!

November 19, 2015: Mai-Anh's collaborative with Steve Cronin's group is accepted to Chem. Mater.

October 9, 2015: Anastassia won the Rising Star Award of the Women Chemists Committee of the American Chemical Society.

October 8, 2015: Elisa wins the Departmental Travel Awrad to participate in the National ACS Meeting in San Diego, in March 2016. Congratulations!

October 8, 2015: Nathan's paper on phosphotases, done in collaboration with Prof. Hengge (USU) is accepted to Biochemistry.

September 16, 18, 2015: Mai-Anh and Nathan passed their oral exams. Congratulations!!

September 12, 2015: Elisa's paper on sigma-aromatic transition metal hydrodes is accepted to the special issue of Phys. Chem. Chem. Phys. on aromaticity.

September 3, 2015: Raymond Wang is recognized for giving one of the best final presentations of the year in the CSST Program that he has been part of. He talked about the project done in collaboration with Prof. Alex Spokoyny. Congratulations, Raymond!

August 21, 2015: PJ's first paper on gas phase Pt hydrides done in collaboration with Kit Bowen's experiments is accepted to JCP. Congrats, PJ!

August 13, 2015: Jonny's and Elisa's paper on using B as a dopant for surface-deposited Pt clusters to reduce sintering and coking is accepted to ACS Catal. Congratulations!

August 12, 2015: Mai-Anh's paper done in collaboration with Steve Cronin at USC is accepted to Nano Lett. The work is on photocatalysis of CO2 reduction by InP nanopillars covered with defected anatase.

July 2-6, 2015: The 3rd International Conference on Chemical Bonding was held in Hawaii!

July, 2015: We are granted a NSF supplement that will enable Mike's internship at ETH Zurich in Winter 2016. Woohoo!

July, 2015: Daniel joins the group as a graduate student, and Raymond Wang is here for the summer as a CSST student. Welcome!

June 13, 2015: Crystal graduated with her Ph.D. She was honored to be one of the two student processional marshals for the Doctroal Hooding Ceremony. Congratulations, Crystal!! You will be missed so much. Good luck to you in Stanford!

June 4, 2015: After Crystal's PhD seminar. Congratulations, Dr. Crystal!

May 29, 2015: Derek in his uniform! :D

May 11, 2015: P.J. wins the UCLA Honors Summer Stipend. Congratulations!

May 5-8, 2015: Anastassia gives lectures in ETH Zurich and ENS Lyon.

April 27, 2015: Olivia has been selected to the XSEDE Scholars Program for the 2015-2016 year. Congratulations! It will support her attendance to conferences and provide a reseacrh stipend.

April 25, 2015: The program of the International Conference on Chemical Bonding - 2015 is now posted here

April 21, 2015: Daniel Hatfield from University of Pittsburgh and Huanchen Zhai from Shandong University in China will join the group this summer to start their graduate school in UCLA. Huanchen comes back after being here last summer. Welcome!

April 20, 2015: Crystal will be going to Stanford to work with Ed Solomon for her postdoc. Congratulations, Crystal!!!

April 15, 2015: P.J. wins the Sigma Xi Grant. Congratulations!

April 15, 2015: Huanchen's paper on a force-field assisted global optimization is accepted to JCTC.

March 11, 2015: P.J. and Olivia present at the undergraduate conference in San Diego. First lecture P.J. gives in his life.

March 5, 2015: Crystal is elected to the National Edward A. Bouchet Graduate Honor Society. She will be induced at the national ceremony at Yale University, in April. Congratulations!

March 4, 2015: Mike won the Excellence in Chemical Research Fellowship. Congratulations!!

March 2, 2015: Crystal and Mike got the feature article accepted to JPC B.

Februry 24, 2015: Anjan's first paper on surface carbides, borides, and nitrides, bonding in them, and design, is acceptted as a VIP paper in Angew. Chem. Awesome job!

February 23, 2015: Lu's and Jonny's paper on sintering of Pt-Zn clusters on MgO and TiO2 is acceptted in JPC C.

February 5, 2015: Anastassia was officially promoted to Associate Professor with tenure. Also, Jin is in town for a beer and recruiting event for Google. Woohoo.

January 2015: The group welcomes a new postdoc, Elisa Jimenez, from Basque Country!!

Party... Aha.. December 2014.

November: We forgot to register the news for awhile, but there were 2-3 more papers accepted, Crystal got a couple of offers for her postdoc, Paul joined us as an undergraduate researcher, and Caleb won a fellowship.

October 30, 2014: Sean's paper on Pd-catalyzed hydroarylation, and its mechanism in the context of organometallic catalysis is accepted to PCCP.

October 27, 2014: Tony's second paper on the development of inhibitors for deoxycytidine kinase is accepted to J. Med. Chem.

September 22, 2014: ICCB 2014 is highlighted in C&E News and is features on its cover! It also specifically highlights Crystal's talk in ICCB. Congratulations!! C&E News - Download

September 4, 2014: Mai-Anh's first paper on the special stability of rutile-deposited PtPd clusters at 50/50 ratio is accepted to ACS Catalysis. Congratulations!

September 2, 2014: Mike passed his oral exam and advanced to candidacy. Congratulations!!

September 1, 2014: Acc. Chem. Res. paper accepted.

July 24-28, 2014: SECOND INTERNATIONAL CONFERENCE ON CHEMICAL BONDING, Hawaii!


Left to right: Ryan Steele, Lai-Sheng Wang, Frank Weinhold, Crystal Valdez, Kit Bowen, Andrey Rogachev, Stefan Vajda, Jun Li, Alexander Ivanov, Ivan Popov, Philippe Hiberti, L.Q. Wang, Natalia Boldyreva, Alexander Boldyrev, Judy Wu, Anastassia Alexandrova, Artem Oganov, Paul Ayers, Alexander Sax, R. Herges, Dan Neumark, Tom Markland, Mark Eberhart, Helmut Schwartz, Dan Tantillo, B. Fokwa, Matthias Wuttig, Peter Schewerdtfeger, John Herbert, Jan Weigand, Benoit Braida, Machael Morse, Valeria Pershina, Juan Nova, Satirix Xantheas, Robert Berger, Tom Dunning, Peter Weber, Ralf Tonner, Christine Isborn, Teresa Head-Gordon

July 20, 2014: Sean's paper on the role of Zn in SOD1 (done in collaboration with Dokholyan group at UNC) is accepted to J. Mol. Biol. Congrats!

July 1, 2014: Two undergraduates, Huanchen and Caleb join us as summer researchers. Welcome!

May 28, 2014: Anastassia won the NSF CAREER Award.

May 28, 2014: Crystal won the Dissertation Year Fellowship! Big congratulations!!

May 22, 2014: Lu's paper on Pt and PtZn clusters going flat and standing upright on MgO is accepted to special issue of PCCP.

April 29, 2014: Nathan's first paper (in collaboration with Crystal) is accepted to ChemPhysLett. Congrats! It is about the mechanism of Co-ARD.

April 28, 2014: The paper about sigma-aromatic PtZn hydride (JPCLett, collaboration with Kit Bowen) is highlighted in Chemistry World, UK.

April 16, 2014: Our paper on the special PtZn hydride that exhibits sigma-aromaticity and strange 5-fold flat coordination of Pt is accepted to J. Phys. Chem. Lett.

April 14, 2014: Our paper on theoretical and experimental characterization of mixed PtAl anions is accepted to JCP.

February 21, 2014: Anastassia is appointed to the Editorial Board of Scientific Reports (by Nature Publishing Group).

February 7, 2014: Anastassia won the 2014 Glenn T. Seaborg Award, recognizing outstanding achievements of early-career faculty in the Department of Chemistry and Biochemistry, UCLA.

November 6, 2013: Anastassia is appointed into the Editorial Advisory Board of the Journal of Physical Chemistry.

October 1, 2013: The paper with the Chem126/226 Class on the structure and chemical bonding of clusters formed from common semiconductor materials is accepted to Chem. Phys. Lett.

Week of July 29, 2013: We are running a Summer School for students from LAHSA. 6 styudents came this year.

Nathan, Sean, Crystal, and Lu work with the LAHSA students

July 11, 2013: Crystal's and Manuel's paper on the metal-dependent performance of ARD is chosen for the journal cover in J. Mol. Biol. Congratulations to the bicycle team!

July 4-8, 2013:

INTERNATIONAL CONFRENCE ON CHEMICAL BONDING, Hawaii!


Left to Right:in Zhang, Timur Galeev, Artur Izmaylov, Kirill Kovnir, Alexander Mebel, Scott Anderson, Sharon Hammes-Schiffer, Mathias Weber, Henrik Ottosson, Darrin York, Patrick Bultinck, Mark Saeys, Boniface Fokwa, Louis Bouchard, Dage Sundholm, Anastassia Alexandrova, Alexander Sax, Artem Masunov, Alexander Boldyrev, Steven Wheeler, Frank Weinhold, Kenneth Merz, Dmitry Zubarev, Gernot Frenking, Ivan Černušák, Alexandre Tkatchenko, William Hase, Boris Yakobson & Xiaohua Su, Albert Solà & Miquel Solà, Gabriel Merino, Clémence Corminboeuf, Thomas Heine (hiding), Kenneth Jordan, Lai-Sheng Wang, Mingfei Zhou (hiding), Vladimír Špirko, Jack Simons, Dorian Parker

June 25, 2013: Jin's paper on how a small golden crown can boost the catalytic activity of a Pd cluster deposited on titania is accepted to JPC Lett. Woohoo!

May 2, 2013: Manuel's and Crystal's paper on the metal dependent performance of ARD is accepted for publication in J. Mol. Biol. Congratulations!

May 8, 2013: Jin receives the 2013 MBI Postdoctoral Recognition Award. Congratulations on this well-deserved award, Jin!


February 28, 2013: Crystal is awarded the opportunity to attend the 63rd Lindau Nobel Laureates Meeting on Chemistry, to be held in Germany in the Summer 2013. She is one of only 70 students representing the US. The total number of students coming to the meeting is 550. Congratulations!

February 14, 2013: Anastassia won the Sloan Research Fellowship.

December 4, 2012: Crystal passed her oral exam, advancement to candidacy. Congratulations!

November 5, 2012: Jonny Dadras joins the group as a postdoc. Welcome!

October 29, 2012: Our paper on spectroscopy of propantheline bromide is accepted to Spect. Acta A: Mol. Biomol. Spec.

October, 2012: Anastassia is on the trip to U. Chicago, Northwestern, and U. Pittsburgh.

October 19, 2012: Our paper on the role of the flexible flap in the beta-lactamase protein in binding and hydrolyzing strcuturally dissimilar antibiotics is accepted to JCTC. Congratulations, Crystal!

October 12, 2012: Out paper on the viral peptides making pores in cell membranes, and being able to do so only when they are Arg rish, but not Lys rich is accepted to JACS. Work done in collaboration with Gerard Wong (UCLA) and Greg Tew (Amherst).

September 10, 2012: Our paper on metal-dependent performance of COMT is accepted to PLoS ONE. Congrats, Manuel!

September 3, 2012: Our paper on the recognition of platinum-DNA adducts by HMGB1a done in collaboration with Dokholyan is accepted to Biochemistry.

August 10, 2012: Crystal's first paper that questions Nature's choice for different metals in two enzymes, urease and beta-lactamase, that are similar in structure and function is accepted to J. Phys. Chem. B. Congrats, Crystal!

August 9, 2012: Our paper on vanadate ions bound to the active site of phosphatase VHZ, done in collaboration with Alvan Hengge, is accepted to JACS as a Communication.

August 6-10, 2012: We are running a summer school for high school students from LAHSA. Exciting!

August 1, 2012: The group welcomes Tony Smith, a new postdoc!

July 19, 2012: Our paper on boron motor is chosen to be highlighted in Chemistry World, Nature Nanotechnology, and other media worldwide.

July 19, 2012: Our paper on the discovery of a new cluster containing a tetracoordinated planar Si is accepted to PCCP. Congratulations, CHEM 126/226 Class of Winter 2012! Nicely done.

July 9, 2012: The group welcomes a new summer graduate student, Mike Nechay! He is coming from the Ohio State University.

July, 2012: Anastassia attends the ICYRAM Conference in Singapore, and delivers an invited Keynote lecture. She also gives a seminar in the National University of Singapore, while she is there.

July 1, 2012: The group wlecomes a new member: Sean Nedd, who joins us as a Postdoc. Sean comes from the group of Prof. Mark Gordon (Iowa State University).

June, 2012: Anastassia organizes and chairs the Theory Section at the Gordon Research Conference on Catalysis. Jin present a poster. Conference site.

June, 2012: Anastassia co-organizes (with Prof. Houk) the "Quantum Mechanics and Molecular Dynamics of Chemical and Biological Reactivity" meeting, satellite to the International Congresses of Quantum Chemistry. Conference site.

June 21, 2012: Jin's paper where he discovered a photo-driven molecular motor, B13-, is accepted to Angew. Chem. Int. Ed. It is a VIP article. Awesome work!

June 18, 2012: Manuel's paper done in collaboration with Dokholyan's grourp (UNC CHapel Hill) is accepted to Biophysical Journal. This is the debut of our new QM/DMD method.

June 16, 2012: Mioy and Diana graduate with their B.S. degrees. Mioy leaves us fror graduate school at Urbana, and Diana goes for graduate school at UC Merced. You will be missed! Congratulations!

May, 2012: Dr. Natalya Burmistrova visits us from Saratov University, Russia. Welcome!

March 30, 2012: Mioy wins the Graduate NSF Fellowship. Congratulations!

March 2012: Everybody is gone to the ACS Meeting. Manuel gives a talk too.

March, 2012: Crystal won a fellowhip that will support her attendance at the Gordon Conference in July 2012, and Anastassia got a full support for attending the International Conference of Young Researchers on Advanced Materials (ICYRAM), to be held in Singapore in July 2012.

February 29, 2012: Our paper got accepted to J. Phys. Chem. Lett.. This is the first report on all-metal aromaticity present in surface deposited clusters, Pd4 on titania, in this case.

February 27, 2012: Our paper on the newly found role of AO-hybridization in governing shapes of all-metal clusters is accepted to Chem. Phys. Lett., and designated as the Editor's choice.

February, 2012: Alina Sergeeva is visiting our lab from the group of Prof. Boldyrev (Utah State University). Welcome!

November 23, 2011: We got the supercomputer time at the Argonne National Laboratory!

October 14, 2011: Crystal won a travel award to attend the Spring ACS meeting in San Diego. Congratulations!

October 13, 2011: Two of our papers got accepted for publication. Jin's work on Pd clusters deposited on titania will be published in J. Chem. Phys., and Anastassia's work on decomposition of glycine will be published in J. Phys. Chem. B.

September, 2011: Anastassia won the internal UCLA nomination for the Searle Award that recognizes young faculty in the area of biomedical research.

July 22, 2011: Our paper on the competition of covalent and delocalized bonding in the LiBnAl6-n- cluster ions is accepted for publication in J. Phys. Chem. Lett. Congratulations, Mioy!

July 1, 2011: The group welcomes two new graduate students: Abbas Mulla and Elon Weintraub!

June 23, 2011: The Book Chapter on the Quantum Mechanical Insights into Biological Processes at the Electronic Level has been accepted for publication in "Computational Modeling of Biological Systems: From Moleucles to Pathways", Springer Science+Business Media, LLC.

June 8, 2011: Anastassia receives the Faculty Research Grant from the UCLA Senate.

May 25, 2011: Anastassia receives the UCLA Faculty Career Develpment Award.

May 24, 2011: We won a research grant from the ACS Petrolium Research Fund. Party time one more time!

May 23, 2011: Diana Yu won the Kivelson Fellowship to work in our lab during the Summer. Congratulations!

May 18, 2011: We are granted the supercomputer time at the EMSL, US Department of Energy. Our new resource is the Chinook HP 2310-Node Linux cluster.

May 13, 2011: Diana Yu won the Irving and Jean Stone Research Grant to do summer research in our lab. Congratulations!

May 12, 2011: Anastassia received the DARPA Young Investigator Award. Party time!

April 13, 2011: Jordan Ramilowski joins our group. Welcome!

April 8, 2011: Mioy has been accepted to the CARE Science Engineering Math Summer Research Program at UCLA, and received a fellowship for summer research. Congratulations!

April 5, 2011: Crystal won the NSF Graduate Fellowhsip. Congratulations!!!

March 20, 2011: We are delighted that Manuel survived the LA Marathon! His time was 03:38:00. Congratulations!

March, 2011: Diana Yu and Harry Wilfong join the group as undergraduate researchers. Welcome!

Spring, 2011: Anastassia participates in the Program on Navigating Chemical Compound Space for Materials and Bio Design, at the Institute for Pure and Applied Mathematics UCLA, as a Senior Fellow Participant.

February 26, 2011: Our paper on rigid structure seacrh got accepted for publication in Bioinformatics.

February 21, 2011: Our invited review on the design of artificial enzymes for Kemp elimination has been accepted for publication in the special issue of Molecular Simulations.

January 3, 2011: Mioy Tan Huynh has been awarded an Undergraduate Research Fellows Program (URFP) scholarship to do research in our group. Congratulations, Mioy!

December 6, 2010: Our paper on small cluster anions of lithium got accepted for publication in J. Chem. Phys.

November 24, 2010: Anastassia wins the American Chemical Society YCC Leadership Development Award.

October 28, 2010: Our paper on the new version of the Genetic Algorithm quantum mechanical search for global minima on the potential energy surfaces of molecular clusters is accepted to J. Phys. Chem. A. The system addressed in this work is a H atom microsolvated in small water clusters.

October 7, 2010: Jin Zhang joins the group. Welcome Jin!

September 1, 2010: Mioy Huynh joins the group as an undergraduate researcher. Welcome Mioy!

September 1, 2010: Manuel Sparta joins the group. Welcome Manuel!

August 22-26, 2010: Anastassia gives an invited talk at the National ACS Meeting in Boston, entitled "Photochemistry of small DNA fragments via semiclassical nonadiabatic dynamics". Also, she chairs a session at the "Electrons in Biomolecules" symposium of the Physical Chemistry Division.

August 17, 2010: Our paper on the mechanism for the selectivity of AAG DNA gsycosylase is accepted to Biophys. Chem.

August 16, 2010: Our paper on photochemistry of small DNA fragments is accepted to J. Phys. Chem. B.

July 1, 2010: Crystal Valdez joins the group. Welcome Crystal!

June 27-July 2, 2010: Anastassia attends the Gordon Research Conference on catalysis, and presents a poster "Design and evaluation of catalytic performance of artificial enzymes for Kemp elimination"

June 21, 2010: Luan Vu joins the group. Welcome Luan!

May 3, 2010: Anastassia gives a Faculty Lunch Seminar at the Department, entitled "DNA damage and repair: a few theoretical insights".

April 24, 2010: Our part of the UCLA cluster is ready to run.

April 7, 2010: Anastassia receives a UCLA travel grant for attending the Gordon Research Conference on catalysis, in June, 2010.

March 19, 2010: Anastassia receives an award from NSF and the organizing committee of the Gordon Research Conference on catalysis, to support her attendance at the conference, in June, 2010.

May 1, 2010: Official Birthday of the Laboratory.