High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

Corresponding Active Orbital Spaces along Chemical Reaction Paths

(2023) Moritz Bensberg et al.   Journal of Physical Chemistry Letters

Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis

(2022) Miguel Steiner et al.   TOPICS IN CATALYSIS

GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design

(2022) Carsten Kutzner et al.   Journal of Chemical Information and Modeling

Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks

(2022) Jan P. Unsleber et al.   Journal of Chemical Theory and Computation

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

(2022) Daniel S. King et al.   Journal of Chemical Theory and Computation

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape

(2021) Karol Kowalski et al.   CHEMICAL REVIEWS

Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force

(2021) Satoshi Maeda et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning

(2021) Aditya Nandy et al.   CHEMICAL REVIEWS

Expansive Quantum Mechanical Exploration of Chemical Reaction Paths

(2021) Alberto Baiardi et al.   ACCOUNTS OF CHEMICAL RESEARCH

Molecule‐Specific Uncertainty Quantification in Quantum Chemical Studies

(2021) Markus Reiher   ISRAEL JOURNAL OF CHEMISTRY

The Exploration of Chemical Reaction Networks

(2020) Jan P. Unsleber et al.   Annual Review of Physical Chemistry

The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges

(2020) Alberto Baiardi et al.   JOURNAL OF CHEMICAL PHYSICS

TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations

(2020) Stefan Seritan et al.   Journal of Chemical Information and Modeling

Extended tight‐binding quantum chemistry methods

(2020) Christoph Bannwarth et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

(2019) Christoph Bannwarth et al.   Journal of Chemical Theory and Computation

autoCAS : A Program for Fully Automated Multiconfigurational Calculations

(2019) Christopher J. Stein et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Chronus Quantum software package

(2019) David B. Williams‐Young et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes

(2018) Gregor N. Simm et al.   Journal of Chemical Theory and Computation

Exploration of Reaction Pathways and Chemical Transformation Networks

(2018) Gregor N. Simm et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Catalytic Homogeneous Asymmetric Hydrogenation: Successes and Opportunities

(2018) Chris S. G. Seo et al.   ORGANOMETALLICS

Context-Driven Exploration of Complex Chemical Reaction Networks

(2017) Gregor N. Simm et al.   Journal of Chemical Theory and Computation

Measuring multi-configurational character by orbital entanglement

(2017) Christopher J. Stein et al.   MOLECULAR PHYSICS

Finding reaction mechanisms, intuitive or otherwise

(2017) Amanda L. Dewyer et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Computational Catalysis Using the Artificial Force Induced Reaction Method

(2016) W. M. C. Sameera et al.   ACCOUNTS OF CHEMICAL RESEARCH

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

Automated Selection of Active Orbital Spaces

(2016) Christopher J. Stein et al.   Journal of Chemical Theory and Computation

What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

(2015) Edward O. Pyzer-Knapp et al.   Annual Review of Materials Research

An efficient matrix product operator representation of the quantum chemical Hamiltonian

(2015) Sebastian Keller et al.   JOURNAL OF CHEMICAL PHYSICS

Details of the Mechanism of the Asymmetric Transfer Hydrogenation of Acetophenone Using the Amine(imine)diphosphine Iron Precatalyst: The Base Effect and The Enantiodetermining Step

(2015) Weiwei Zuo et al.   ACS Catalysis

Iron Catalysts Containing Amine(imine)diphosphine P-NH-N-P Ligands Catalyze both the Asymmetric Hydrogenation and Asymmetric Transfer Hydrogenation of Ketones

(2014) Weiwei Zuo et al.   ORGANOMETALLICS

Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project

(2013) Johannes Hachmann et al.   Energy & Environmental Science

Amine(imine)diphosphine Iron Catalysts for Asymmetric Transfer Hydrogenation of Ketones and Imines

(2013) W. Zuo et al.   SCIENCE

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

The Mechanism of Efficient Asymmetric Transfer Hydrogenation of Acetophenone Using an Iron(II) Complex Containing an (S,S)-Ph2PCH2CH═NCHPhCHPhN═CHCH2PPh2 Ligand: Partial Ligand Reduction Is the Key

(2012) Alexandre A. Mikhailine et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Inner-Sphere Activation, Outer-Sphere Catalysis: Theoretical Study on the Mechanism of Transfer Hydrogenation of Ketones Using Iron(II) PNNP Eneamido Complexes

(2012) Demyan E. Prokopchuk et al.   ORGANOMETALLICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

(2011) Johannes Hachmann et al.   Journal of Physical Chemistry Letters

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Asymmetric Transfer Hydrogenation of Ketones Catalyzed by an Iron Complex Containing a P−N−N−P Tetradentate Ligand Formed by Template Synthesis

(2009) Alexandre Mikhailine et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY