Theoretical Chemistry




Bo-Xiao Zheng's Paper Featured on
Bo-Xiao Zheng's paper on high-temperature superconducting materials is featured on [] 12-11-17

Elvira Sayfutyarova

Congratulations to Elvira Sayfutyarova
Congratulations to Dr. Elvira Sayfutyarova for receiving her PhD! 12-05-17


Congratulations to James McClain
Congratulations to our postdoc James McClain for winning a 2018 Phase-I MolSSI Software Fellowship. [MolSSI] 12-01-17


Mixed Density-Fitting Paper by Qiming and James Published in JCP
This work introduces a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. [Journal of Chemical Physics] 10-31-17

Hydrogen Chains

Mario Motta's Paper Featured on
Mario Motta's paper on the equation of state of an infinite chain of hydrogen atoms is featured on Additional authors for this work include group members Carlos Jimenez-Hoyos, Sheng Guo, and Ushnish Ray. [] 10-09-17


The PySCF Paper is Published in WIREs: Computational Molecular Science
Python-based simulations of chemistry framework (PySCF) is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, so as to facilitate new method development and enable flexible computational workflows. [WIREs: Computational Molecular Science] 09-28-17

James McClain

Congratulations to James McClain
Congratulations to Dr. James McClain for receiving his PhD! 08-17-17

Yuliya Gordiyenko

Congratulations to Yuliya Gordiyenko
Congratulations to our second-year student Yuliya Gordiyenko for receiving a fellowship from the Resnick Institute at Caltech. The Resnick Institute provides an annual fellowship to an incoming first-year graduate student showing excellent potential in the field of sustainability science or sustainable energy science. [Resnick Institute] 06-19-17

Phillip Helms

Congratulations to Phillip Helms
Congratulations to our first-year student Phillip Helms for winning the NSF Graduate Research Fellowship. This fellowship provides three years of financial support and cost-of-education allowance for tuition and fees. [Caltech News Article] 03-27-17

Phillip Helms

Sokolov's Paper Selected as Editors’ Choice Article
Alex Sokolov's paper on time-dependent multi-reference perturbation theory has been selected as JCP 2016 Editors’ Choice article. 03-27-17


Welcome Visiting Graduate Students
We are pleased to welcome two visiting graduate students, Jiajun Ren from Prof. ZhiGang Shnai's group at Tsinghua University and Matthew Chan from Prof. Paul Ayers at McMaster University. Jiajun will stay with us for 6 months starting March, 18th. Matthew is going to spend two weeks working with Qiming Sun.


Python Quantum Chemistry Mini-meetup 2017
From March 31-April 1, 2017 we will have the "Python quantum chemistry mini-meetup 2017" with 10 talks and one-day hackathon. Many thanks to Qiming for planning and organizing this mini python workshop. 03-27-17

Carlos Jimenez-Hoyos

Carlos Jimenez-Hoyos Accepts New Position
Dr. Carlos Jimenez-Hoyos will join faculty at Wesleyan University as an Assistant Professor of Chemistry starting the Fall 2017. Congratulations, Carlos! 02-28-17

Alexander Sokolov

Congratulations to Alexander Sokolov
Alexander Sokolov will start as an Assistant Professor of Chemistry at Ohio State University in July 2017.

Elvira Sayfutyarova

Elvira Sayfutyarova is one of five recipients of the Chemical Computing Group Excellence Award
The CCG Excellence Awards have been created to stimulate graduate student participation in ACS COMP Division activities (symposia and poster sessions) at ACS National Meetings. Those eligible for a CCG Excellence Award are graduate students in good standing who present work within the COMP program, in poster format. 02-27-17