Theoretical and computational chemistry

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Artificial Intelligence and Applied Maths in Natural Sciences (Software Collection)

posted on 2025-03-15

<b>NT3, NT6, NT9: A Novel Classification of the Periodic Table Inspired by Nikola Tesla’s Universal Key</b>

NT3, NT6, NT9: A Novel Classification of the Periodic Table Inspired by Nikola Tesla’s Universal Key

online resource posted on 2025-02-16

<b>Definitive Proof of the Riemann Hypothesis and the</b><b>Distribution of Prime Numbers</b>

Definitive Proof of the Riemann Hypothesis and theDistribution of Prime Numbers

preprint posted on 2025-01-08

<b>Resolution of the Riemann Hypothesis and </b><b> the Hilbert-Pólya Conjecture</b>

Resolution of the Riemann Hypothesis and the Hilbert-Pólya Conjecture

preprint posted on 2024-12-29

Héctor Manuel Quezada Quiñonez

"Superconductor Problem Solved: Application of the Extended Navier-Stokes Equation"

"Superconductor Problem Solved: Application of the Extended Navier-Stokes Equation"

presentation posted on 2024-11-21

Stylianos Touloumidis

Generating ultrathin solid-electrolyte interphase enables durable lithium metal batteries

dataset posted on 2024-11-19

Elements: Open-source tools for block polymer phase behavior

Elements: Open-source tools for block polymer phase behavior

poster posted on 2024-08-24

Elements: Streaming Molecular Dynamics Simulation Trajectories for Direct Analysis – Applications to Sub-Picosecond Dynamics in Microsecond Simulations

Elements: Streaming Molecular Dynamics Simulation Trajectories for Direct Analysis – Applications to Sub-Picosecond Dynamics in Microsecond Simulations

poster posted on 2024-08-15

Matthias Heyden

CSSI: Frameworks: Interoperable High-Performance Classical, Machine Learning and Quantum Free Energy Methods in AMBERPI: Kenneth M. Merz, Jr., Co-PIs: Metin Aktulga, Andreas W. Götz, Darrin M. YorkInstitutions: Michigan State University, University of California San Diego, Rutgers University

CSSI: Frameworks: Interoperable High-Performance Classical, Machine Learning and Quantum Free Energy Methods in AMBERPI: Kenneth M. Merz, Jr., Co-PIs: Metin Aktulga, Andreas W. Götz, Darrin M. YorkInstitutions: Michigan State University, University of California San Diego, Rutgers University

poster posted on 2024-08-02

Simulation data for compact ion-pair aggregate electrolyte

dataset posted on 2024-05-27

Wertheim Theory under extreme confinement - python notebooks

software posted on 2024-05-26

FILES UNDER EMBARGO

Theoretical and numerical prediction of ion mobility for flexible all-atom structures under arbitrary fields and subject to structural rearrangement. An initial probing into the effects of internal degrees of freedom.

thesis posted on 2024-04-18 in Purdue University Graduate School

Viraj Dipakbhai Gandhi

The principal component analysis of the ring deformation in the nonadiabatic surface hopping dynamics

dataset posted on 2024-02-19

collection:
Data Sets for Understanding of Complex Spin Up-conversion Processes in Charge-Transfer-Type Organic Molecules

posted on 2024-02-05

Non-equilibrium molecular dynamics of steady-state fluid transport through a 2D membrane driven by a concentration gradient: simulation files

software posted on 2024-02-04 in The University of Adelaide

1D_ABPs (Active Tonks Gas)

1D_ABPs (Active Tonks Gas)

media posted on 2024-02-02

Elijah Schiltz-Rouse

Elements: Open Source Tools for Block Polymer Phase Behavior

Elements: Open Source Tools for Block Polymer Phase Behavior

poster posted on 2023-10-12

Δ-Learning applied to coarse-grained homogeneous liquids (Raw Data)

dataset posted on 2023-07-20

Data

dataset posted on 2023-04-12

List of recent papers

dataset posted on 2023-02-21

Cristian-Catalin Gavat

survival time at risk

survival time at risk

figure posted on 2022-06-27

Chemical Engineering Research vol 4

Chemical Engineering Research vol 4

book posted on 2022-05-25

Erich A. Muller

IMPROVING COARSE-GRAINED SCHEMES WITH APPLICATION TO ORGANIC MIXED CONDUCTORS

IMPROVING COARSE-GRAINED SCHEMES WITH APPLICATION TO ORGANIC MIXED CONDUCTORS

thesis posted on 2022-04-18 in Purdue University Graduate School

Aditi Sunil Khot

PPM: Postprocessing in MultiWell

software posted on 2022-02-07 in University of Melbourne

Recent applications of intramolecular Diels-Alder reaction in total synthesis of natural products

Recent applications of intramolecular Diels-Alder reaction in total synthesis of natural products

journal contribution posted on 2022-01-27

The effect of Normalisation on Partition Function-A Wave Particle Duality

The effect of Normalisation on Partition Function-A Wave Particle Duality

preprint posted on 2021-12-23

Theoretical study of equilibrium structures and kinetic phenomena in macromolecular solutions

Theoretical study of equilibrium structures and kinetic phenomena in macromolecular solutions

thesis posted on 2021-11-17

Yuri A. Kuznetsov

Quantum Mechanics

Quantum Mechanics

book posted on 2021-11-02

Edward Timoshenko

Statistical Mechanics of Phase Transitions and Kinetics

Statistical Mechanics of Phase Transitions and Kinetics

book posted on 2021-11-02

Edward Timoshenko

Fast estimation of ion-pairing for screening battery electrolytes

Fast estimation of ion-pairing for screening battery electrolytes

poster posted on 2021-09-16

Internally Consistent Modelling of Polymer Mixtures via the SAFT- γ Mie Equation of State and Its Underlying Coarse Grained Force Field

dataset posted on 2021-09-10

Chemical Engineering Research vol. 3

Chemical Engineering Research vol. 3

book posted on 2021-08-31

Erich A. Muller

Prediction of the water/oil interfacial tension from molecular simulations using the coarse grained SAFT-γ Mie force field

software posted on 2021-08-31

SARS-COV-2 : AN APPROACH TO RANDOM WALK MODEL

SARS-COV-2 : AN APPROACH TO RANDOM WALK MODEL

figure posted on 2021-01-22

A Dft Pursuit on Tandem Cycloaddition-Cycloreversion of 2-Pyrone and 1,4-Oxazinone with Strained Alkynes

A Dft Pursuit on Tandem Cycloaddition-Cycloreversion of 2-Pyrone and 1,4-Oxazinone with Strained Alkynes

figure posted on 2021-01-21

Nanotechnological advances of Lipid film-based biosensors for the rapid detection of biological compounds and toxicants

Nanotechnological advances of Lipid film-based biosensors for the rapid detection of biological compounds and toxicants

figure posted on 2021-01-21

Georgia-Paraskevi Nikoleli

Karpov Institute of Physical Chemistry, Polymer Lab (before destroying in 2019)

Karpov Institute of Physical Chemistry, Polymer Lab (before destroying in 2019)

figure posted on 2020-11-01

Monitor of Russian Science Degradation

IN_mW_Aug2020.csv

dataset posted on 2020-09-08

Rh/TiO2‑Photocatalyzed Acceptorless Dehydrogenation of N‑Heterocycles upon Visible-Light Illumination.pdf

Rh/TiO2‑Photocatalyzed Acceptorless Dehydrogenation of N‑Heterocycles upon Visible-Light Illumination.pdf

journal contribution posted on 2020-09-04

Art.nr.189-pag. 123-126.pdf

Art.nr.189-pag. 123-126.pdf

conference contribution posted on 2020-08-28