Promotional graphic with the text: ‘Call for Papers. Journal of Chemical Theory and Computation. Modeling the Impact of Protein Mutation on Chemical Reactions for Biochemistry, Protein Engineering, and Drug Discovery. Submit Your Manuscript’

#JCTC is accepting papers for an upcoming Special Issue highlighting cutting-edge developments and new insights into protein mutations.

Find out more: buff.ly/dUtrw9H

ORCA Meets Python─The ORCA Python Interface OPI The ORCA program suite is one of the most widely used quantum chemistry software packages. It features a wide range of electronic structure methods and algorithms for the prediction of molecular chemi...

Our paper on the #ORCA #Python Interface OPI is published in #JCTC!

pubs.acs.org/doi/full/10....

Check it out and join the OPI community.

OPI on GitHub: github.com/faccts/opi
OPI documentation: www.faccts.de/docs/opi/docs

#FACCTs #OPI #CompChem #QuantumChem #ScientificSoftware #OpenSource

Quantum Chemistry-Driven Molecular Inverse Design of Stable Isomers with Data-Free Reinforcement Learning The inverse design (ID) of molecules remains one of the greatest challenges in chemistry. Machine learning and artificial intelligence (AI) methods are increasingly employed to generate candidate molecules with tailored properties but mostly rely on pretraining over large data sets, which introduces bias. Here, we present a data-free generative AI model called PROTEUS that integrates reinforcement learning with on-the-fly quantum mechanical calculations to enable the de novo design of molecules from first-principles. The AI tool uses a custom syntax and hierarchical learning architecture to navigate the chemical space without prior knowledge, optimizing the desired chemical property. We demonstrate the efficiency of our software by solving complex molecular design tasks related to the maximization of isomerization energy gaps for styrene derivatives. By solving ID problems for which the exact solutions are known, PROTEUS proved to be robust and flexible enough to perform a broad exploration of different chemical spaces while successfully exploiting chemical rewards. This framework opens new avenues for quantum chemistry-driven unbiased molecular design, offering a flexible and scalable strategy to address design challenges in chemistry.

Thrilled to see this paper now out on #JCTC!
Generative #AI but without dataset! 🤖

“Quantum Chemistry-Driven Molecular Inverse Design of Stable Isomers with Data-Free Reinforcement Learning | Journal of Chemical Theory and Computation” pubs.acs.org/doi/10.1021/...

5- and 6-Membered Rings: A Natural Orbital Functional Study The Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited active spaces selectio...

I'm happy to share my new article in collaboration with Prof. Mario Piris and @imitxelena003.bsky.social, from @theochemehu.bsky.social
Here, we show that GNOF/GNOFm can reproduce CCSD(T) trends, capturing correlation and dipole moments. 📊 #QuantumChemistry #NOF #JCTC
pubs.acs.org/doi/10.1021/...

🎉Just appeared online in #JCTC @pubs.acs.org "Improving Conformational Ensembles of Folded #Proteins in #GōMartini" @maksimkalutskii.bsky.social @maxotubule.bsky.social @carterjwilson.bsky.social pubs.acs.org/doi/10.1021/...

Promotional graphic with the text: ‘Call for Papers. Journal of Chemical Theory and Computation. Modeling the Impact of Protein Mutation on Chemical Reactions for Biochemistry, Protein Engineering, and Drug Discovery. Submit Your Manuscript’

#JCTC is accepting papers for an upcoming Special Issue highlighting cutting-edge developments and new insights into protein mutations.

Find out more: buff.ly/r6px4DF

QO-BRA: A Quantum Operator-Based Autoencoder for De Novo Molecular Design We introduce a variational quantum autoencoder tailored for de novo molecular design, named QO-BRA (Quantum Operator-Based Real Amplitude autoencoder). QO-BRA leverages quantum circuits for real-ampli...

Thrilled to see this paper out on #JCTC!

pubs.acs.org/doi/10.1021/...

Very happy to see our recent work featured on the cover of the Journal of Chemical Theory and Computation 🎉
A long journey with many people involved — grateful to everyone who helped make this happen.

Paper: pubs.acs.org/doi/10.1021/...

@pubs.acs.org #MyACSCover #JCTC #Martini3

Jewett-Cameron Reports Fiscal 2026 First Quarter Operational and Financial Results Jewett-Cameron (Nasdaq: JCTC) reported fiscal Q1 2026 results for the period ended Nov 30, 2025. Revenue was $8.7M vs $9.3M a year ago. Gross margin swung to (12.5)% from 18.3% in Q1 2025, driven by $2.2M of inventory write-downs and liquidation sales on pet and lumber inventory. Net loss was $3.9M or $1.12 per share. Greenwood industrial wood sales rose 45% YoY, and core metal fence sales returned to modest growth. Wages fell to $1.2M from $1.7M as headcount was reduced. In Dec 2025 the company amended its Northrim credit facility to increase capacity to $8.0M and higher advance rates to support inventory and operations.

#JCTC Jewett-Cameron Reports Fiscal 2026 First Quarter Operational and Financial Results

www.stocktitan.net/news/JCTC/jewett-cameron...

Introducing the Coupled-Cluster Theory to the Amorphous World of Liquids and Their Thermodynamic Simulations Amorphous molecular materials are ubiquitous, spanning drugs, semiconductors, or solvents. Large predictive capabilities of quantum-chemical simulations of structural and thermodynamic properties and ...

Read about how we tamed bulk molecular liquids by Monte Carlo simulations and the coupled-clusters theory. Now in #JCTC by @pubs.acs.org. #compchem #physchem pubs.acs.org/doi/full/10....

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Calling all quantum and computational chemists!

Be part of a historic Special Issue from #JCTC celebrating 100 years of #QuantumMechanics.

Learn more and submit your work by April 30, 2026: buff.ly/YqAxPN2

Jewett-Cameron (Nasdaq: JCTC) posts 12% revenue drop to $41.3M, eyes asset sales Tariffs pushed Jewett-Cameron’s FY 2025 gross margin down to 15.1% as it cut headcount, targets $1–$3M in annual cost savings and lists assets for sale.

#JCTC Jewett-Cameron Reports Fiscal 2025 Full Year and Fourth Quarter Operational and Financial Results

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A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic Molecules Common methods for assigning atom-centered partial charges in computational chemistry, such as RESP and AM1-BCC, rely on quantum mechanical or semiempirical calculations of the molecule of interest, which are expensive to compute and dependent on the choice of input molecular conformer(s). Graph neural network (GNN) based continuous atom embeddings have been shown to be a fast and flexible solution for partial charge assignment, but those developed so far for condensed phase modeling have usually been trained to reproduce AM1-BCC charges, which themselves seek to reproduce the HF/6-31G(d) molecular electrostatic potential. Here, we investigate the suitability of various common charge assignment schemes, including ESP and atoms-in-molecule (AIM) based approaches, as training targets for new GNN-based charge models. We show that the strengths of both approaches can be combined by cotraining GNN models to AIM charges and molecular dipoles and electrostatic potentials. We collect a data set of quantum mechanical AIM properties computed at a high level of theory (ωB97X-D/def2-tzvpp), in both vacuum and implicit solvent, and train new GNN charge models to each. Charges can be scaled between the vacuum and solvated charge sets, and combined with Lennard-Jones parameters optimized using the Open Force Field infrastructure, to yield force fields that are suitably polarized for condensed phase modeling. We further demonstrate that the charge models may be applied to explore electrostatics-driven structure–activity relationships in medicinal chemistry. The charge models are freely available at: https://github.com/cole-group/nagl-mbis/.

📢 Now out in #JCTC "A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic Molecules". Collaborative effort between @charlie-adams.bsky.social, @chemistryncl.bsky.social, @openforcefield.org & Kuano! #compchem

pubs.acs.org/doi/10.1021/...

"Enhancing Electrostatic Embedding for ML/MM Free Energy Calculations" is now out in #JCTC: pubs.acs.org/doi/10.1021/...

Great job by João and team! #compchem

Graphic with the text: 'Journal of Chemical Theory and Computation. Call For Papers: 100 Years of Quantum Mechanics—All About Molecules. Submit Your Manuscript'

To commemorate a century of #QuantumMechanics, #JCTC is seeking submission for an upcoming Special Issue: “100 Years of Quantum Mechanics — All About Molecules.”

Learn more and submit your work by April 30, 2026: buff.ly/SkQ5C1U

Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics This Perspective reviews the use of vibronic coupling (VC) potentials in trajectory-based excited-state dynamics simulations. Originally developed to provide simplified yet physically grounded represe...

Vibronic models are making a comeback, thanks to trajectory methods! 🕺🏿🕺🏿🕺🏿
#TSH, #vMCG, #ExactFactorization
#Dynamics ☀️

💥💥Check our Perspective in #JCTC @pubs.acs.org

with @quimicafisica1.bsky.social, Patricia and Dilara 💪
@dfg.de

Apologies if we missed any paper! 😬

pubs.acs.org/doi/10.1021/...

Massively Parallel Free Energy Calculations for In Silico Affinity Maturation of Designed Miniproteins Computational protein design efforts continue to make remarkable advances, yet the discovery of high-affinity binders typically requires large-scale experimental screening of site-saturated mutant (SS...

Excited to share the final paper from my PhD in @voelzlab.bsky.social , out now in #JCTC @acs.org ! We ran ~43k expanded ensemble free energy calculations on @foldingathome.org to do in silico site saturation mutagenesis on designed hemagglutinin minibinder proteins.

🔗 doi.org/10.1021/acs....

#ACSFall2025 happy to meet other proud chemists in Washington DC !
Today, Sunday 17, I will be at the event for ACS publications, as exec editor of #JCTC
Glad to meet contributors and reviewers, who are vital to the journal’s standing in the field!
@IITalk
#JCTC
@IAMABiotech

Graphic with the text: 'Journal of Chemical Theory and Computation. Call For Papers: 100 Years of Quantum Mechanics—All About Molecules. Submit Your Manuscript'

#CallforPapers: 100 Years of Quantum Mechanics - All About Molecules

Submit your work to this upcoming Special Issue from #JCTC, which will showcase the latest advancements in molecular #QuantumMechanics.

Learn more: buff.ly/JhpHpf3

Graphic design with the text: 'Special Issue. . JCTC. . Machine Learning & Statistical Mechanics: Shared Synergies for Next Generation of Chemical Theory and Computation'

Discover the research reshaping the future of computational chemistry in this exciting new Special Issue from #JCTC, exploring the rapid convergence between machine learning and statistical mechanics.

Read the Editorial: buff.ly/ROPGcTb
Read the Special Issue: buff.ly/CTYOx1n

Jewett-Cameron Reports Fiscal 2025 Third Quarter Operational and Financial Results Jewett-Cameron Trading Company Ltd. (Nasdaq: JCTC), a company committed to innovative products that enrich outdoor spaces, today announced operational and financial results for the fiscal 2025 third quarter ended May 31, 2025. Recent

#JCTC Jewett-Cameron Reports Fiscal 2025 Third Quarter Operational and Financial Results

www.stocktitan.net/news/JCTC/jewett-cameron...

Model Selection Using Replica Averaging with Bayesian Inference of Conformational Populations Bayesian Inference of Conformational Populations (BICePs) is a reweighting algorithm that reconciles simulated ensembles with sparse and/or noisy observables by sampling the full posterior distributio...

Excited to share our BICePs manuscript now out in #JCTC @acs.org – congrats Rob Raddi!

doi.org/10.1021/acs....

Today contributing to #MQM2025 in #Kyoto! Representing the #EcoStore project solved at @vschtpraha.bsky.social and promoting our recent work about efficient in silico modeling of #molecular_crystals from #jctc @pubs.acs.org: pubs.acs.org/doi/10.1021/... #CompChem #PhysChem

Transit Friendly Planning News - mailchi.mp/njtod/news-m... - JCTC proposes affordable housing & arts tower • Montclair advances affordable housing plan • Housing reform in Denver • CT agency funds TOD • TOD initiative in Malaysia - #transitfriendlyplanning #jerseycity #JCTC #arts

Unveiling the Conformational Dynamics of the Histone Tails Using Markov State Modeling Biomolecules predominantly exert their function by altering conformational dynamics. The nucleosome core particle (NCP) is the fundamental unit of chromatin. DNA with ∼146 base pairs wraps around the ...

🎉 Thrilled to share our recent publication in the JCTC!
"Unveiling the Conformational Dynamics of the Histone Tails Using Markov State Modeling". Grateful for
@sloverde.bsky.social unwavering support. @thegraduatecenter.bsky.social @acs.org #JCTC pubs.acs.org/doi/full/10....

#RobSelects paper of the week #JCTC: Implementing computationally efficient and precise second-order derivatives for an equivariant graph neural network architecture for molecules via automatic differentiation. #aichem https://doi.org/10.1021/acs.jctc.4c01790

Jewett-Cameron Reports Mixed Q2: Revenue Up 10%, Margins Squeezed, $9M Property Sale Could Transform Balance Sheet Revenue hits $9.1M with 65% retail expansion, despite margin pressure. Strategic property listing could unlock significant value. See full analysis of growth initiatives.

#JCTC Jewett-Cameron Reports Fiscal 2025 Second Quarter Operational and Financial Results

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News; ( NASDAQ: #JCTC ) JCTC - Historical Price Movements Surrounding Earnings

Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic and spectroscopic applications. The method involves solving the nuclear Schrödinger equation associated with a one-mode potential of the type V(Q) = aQ2 + bQ3 + cQ4 (with a < 0 and c > 0) and thus explicitly includes nuclear quantum effects. The potential, V(Q), is obtained from density functional theory (DFT) calculations performed at displaced nuclear configurations along the selected normal mode, Q. The strategy has been implemented into the Crystal electronic structure package and allows for (i) the use of many density functional approximations, including hybrid ones, and (ii) integration with a quasi-harmonic module. The method is applied to the spectroscopic characterization of soft lattice modes in two phases of the molecular crystal of thiourea: a low-temperature ferroelectric phase and a high-temperature paraelectric phase. Signature peaks associated with structural changes between the two phases are found in the terahertz region of the electromagnetic spectrum, which exhibit strong anharmonic character in their thermal evolution, as measured by temperature-dependent terahertz time-domain spectroscopy.

🚨 New Publication in @acs.org #JCTC 🚨 We have calculated vibrational freqs and intensities for double-welled potentials in the solid state, led by Davide Mitoli from Torino, and featuring @urochester.bsky.social graduate students Maria Petrov and Will Stoll. Great work!

pubs.acs.org/doi/10.1021/...

#RobSelects paper of the week #JCTC: Domain-Based Local Pair Natural Orbital-Random Phase Approximation implementation provides accurate correlation energies at a significantly reduced scaling. #compchem https://doi.org/10.1021/acs.jctc.4c01540