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Psychology

Working Paper

Two Sides of the Same Coin: Finding Common Roots in Husserlian Phenomenology and Freudian Psychoanalysis

Manali Arora

Version 1 posted 27 July 2021

116

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Chemistry

Working Paper

SAMPL7 TrimerTrip Host-Guest Binding Affinities from Extensive Alchemical and End-Point Free Energy Calculations

Zhe Huai, Huaiyu Yang, Xiao Li, Zhaoxi Sun

Version 2 posted 29 September 2020

743

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Chemistry

Working Paper

Do all paths lead to Rome? How reliable is umbrella sampling along a single path?

Noora Aho, Gerrit Groenhof, Pavel Buslaev

Version 2 posted 23 May 2024

1,054

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Chemistry

Working Paper

BAR-based Multi-dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscapes: Varying the QM Region

Zhaoxi Sun, Zhirong Liu

Version 3 posted 30 March 2021

505

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Chemistry

Working Paper

Protein-Ligand Binding Enthalpies from Near-Millisecond Simulations: Analysis of a Preorganization Paradox

Amanda Li, Michael Gilson

Version 1 posted 05 February 2018

1,076

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Chemistry

Working Paper

Seeding the Multi-dimensional Nonequilibrium Pulling for Hamiltonian Variation: Indirect Nonequilibrium Free Energy Simulations at QM levels

Zhaoxi Sun, Qiaole He

Version 2 posted 04 October 2021

465

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Chemistry

Review

Transforming the science of transformation toward sustainability: the case of ammonia and reactive nitrogen

J. Marc Whalen, Stephen A. Matlin, Thomas A. Holme, Jaclyn J. Stewart, Peter G. Mahaffy

Version 1 posted 30 May 2022

497

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1

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Chemistry

Working Paper

Assessment of Basis Set Projection and Many-Body Expansion for Initial Guesses of Self-Consistent Field Calculations

Fiona Yu, Christopher Seidl, Elise Palethorpe, Giuseppe Maria Junior Barca

Version 1 posted 29 October 2024

140

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8 results in Convergence in Keywords: Convergence

Two Sides of the Same Coin: Finding Common Roots in Husserlian Phenomenology and Freudian Psychoanalysis

SAMPL7 TrimerTrip Host-Guest Binding Affinities from Extensive Alchemical and End-Point Free Energy Calculations

Do all paths lead to Rome? How reliable is umbrella sampling along a single path?

BAR-based Multi-dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscapes: Varying the QM Region

Protein-Ligand Binding Enthalpies from Near-Millisecond Simulations: Analysis of a Preorganization Paradox

Seeding the Multi-dimensional Nonequilibrium Pulling for Hamiltonian Variation: Indirect Nonequilibrium Free Energy Simulations at QM levels

Transforming the science of transformation toward sustainability: the case of ammonia and reactive nitrogen

Assessment of Basis Set Projection and Many-Body Expansion for Initial Guesses of Self-Consistent Field Calculations

8 results in Keywords: Convergence